Gaussian Z-Matrices
Hi Netters!
My evil boss gave me the assignment of calculating points
with Gaussian 94, but I don't have the manual! I created the
Z matrix for CH4 and NH3 on my own and ran them. Here is a
listing of the partial output:
For CH4 I got --
**************************************************
Gaussian 94: CrayXMP-Unicos-G94RevD.3 1-May-1996
22-Jul-1996
**************************************************
%chk=ch4
-----------------
#RHF/6-31G** Test
-----------------
1/38=1/1;
2/12=2,17=6,18=5/2;
3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,19=1,28=1/1;
99/5=1,9=1/99;
----------------------------
Single point CH4 calculation
----------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 RCH1
H 1 RCH2 2 DTET
H 1 RCH3 2 DTET 3 DIHE 0
H 1 RCH4 2 DTET 3 -DIHE 0
Variables:
RCH1 1.
RCH2 1.
RCH3 1.
RCH4 1.25
DIHE 120.
DTET 109.5
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 C
2 2 H 1 1.000000( 1)
3 3 H 1 1.000000( 2) 2 109.500( 5)
4 4 H 1 1.000000( 3) 2 109.500( 6) 3 120.000( 8) 0
5 5 H 1 1.250000( 4) 2 109.500( 7) 3 -120.000( 9) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.000000 0.000000 0.000000
2 1 0.000000 0.000000 1.000000
3 1 0.942641 0.000000 -0.333807
4 1 -0.471321 -0.816351 -0.333807
5 1 -0.589151 1.020439 -0.417259
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.000000 0.000000
3 H 1.000000 1.633283 0.000000
4 H 1.000000 1.633283 1.632703 0.000000
5 H 1.250000 1.843100 1.842457 1.842457 0.000000
Interatomic angles:
H2-C1-H3=109.5 H2-C1-H4=109.5 H3-C1-H4=109.4424
H2-C1-H5=109.5 H3-C1-H5=109.4424 H4-C1-H5=109.4424
Stoichiometry CH4
Framework group CS[SG(CH2),X(H2)]
Deg. of freedom 6
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.000000 0.025048 0.000000
2 1 0.940843 0.363889 0.000000
3 1 -0.473763 0.355379 0.816351
4 1 -0.473763 0.355379 -0.816351
5 1 0.006683 -1.224934 0.000000
----------------------------------------------------------
And, for NH3 I got --
**************************************************
Gaussian 94: CrayXMP-Unicos-G94RevD.3 1-May-1996
30-Jun-1996
**************************************************
%chk=nh3
-----------------
#RHF/6-31G** Test
-----------------
1/38=1/1;
2/12=2,17=6,18=5/2;
3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,19=1,28=1/1;
99/5=1,9=1/99;
----------------------------
Single point NH3 calculation
----------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
X1 N RX
H1 N RNH X1 DUMB
H2 N RNH X1 DUMB H1 DIHE 0
H3 N RNH X1 DUMB H1 -DIHE 0
Variables:
RX 1.02
RNH 1.02
DIHE 120.
DUMB 108.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 N
2 X 1 1.020000( 1)
3 2 H 1 1.020000( 2) 2 108.000( 5)
4 3 H 1 1.020000( 3) 2 108.000( 6) 3 120.000( 8) 0
5 4 H 1 1.020000( 4) 2 108.000( 7) 3 -120.000( 9) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 7 0.000000 0.000000 0.000000
2 -1 0.000000 0.000000 1.020000
3 1 0.970078 0.000000 -0.315197
4 1 -0.485039 -0.840112 -0.315197
5 1 -0.485039 0.840112 -0.315197
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 X 1.020000 0.000000
3 H 1.020000 1.650395 0.000000
4 H 1.020000 1.650395 1.680224 0.000000
5 H 1.020000 1.650395 1.680224 1.680224 0.000000
Interatomic angles:
X2-N1-H3=108. X2-N1-H4=108. H3-N1-H4=110.9015
X2-N1-H5=108. H3-N1-H5=110.9015 H4-N1-H5=110.9015
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 7 0.000000 0.000000 0.094559
2 1 0.000000 0.970078 -0.220638
3 1 0.840112 -0.485039 -0.220638
4 1 -0.840112 -0.485039 -0.220638
----------------------------------------------------------
I have two questions about these:
(1) First, how do I change the input so I can run multiple
geometries at once? For example, I would like to change
a bond length from 0.8 Angstroms to 1.6 Angstroms in increments
of 0.1 Angstroms?
(2) I ran these SYMMETRIC cases for CH4 and NH3 to see if
my input deck was correct? But, I was surprised to see that
when Gaussian 94 calculated the Interatomic angles they didn't
have the symmetry I expected. Notice in NH3 that the H-N-H
bond angles are not 111 degrees like I had expected.
Am I misunderstanding this?
Thanks everybody, HH
p.s. shouldn't these last 2 H-C-H bond angles for CH4
be 109.5 too???
H2-C1-H5=109.5 H3-C1-H5=109.4424 H4-C1-H5=109.4424