Jump to
S1C2
Energy calculated at B1B95/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1195.931759 |
Energy at 298.15K | -1195.934096 |
HF Energy | -1195.931759 |
Nuclear repulsion energy | 194.726796 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
2660 |
2548 |
0.37 |
|
|
|
2 |
A |
855 |
819 |
0.00 |
|
|
|
3 |
A |
501 |
480 |
0.15 |
|
|
|
4 |
A |
308 |
295 |
19.21 |
|
|
|
5 |
A |
204 |
195 |
0.00 |
|
|
|
6 |
B |
2659 |
2547 |
0.29 |
|
|
|
7 |
B |
845 |
809 |
7.65 |
|
|
|
8 |
B |
485 |
464 |
28.08 |
|
|
|
9 |
B |
329 |
315 |
14.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4422.4 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 4236.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B1B95/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.845 |
S2 |
0.000 |
1.670 |
-0.387 |
S3 |
0.000 |
-1.670 |
-0.387 |
H4 |
-1.342 |
1.770 |
-0.557 |
H5 |
1.342 |
-1.770 |
-0.557 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0755 | 2.0755 | 2.6264 | 2.6264 |
S2 | 2.0755 | | 3.3405 | 1.3561 | 3.6967 | S3 | 2.0755 | 3.3405 | | 3.6967 | 1.3561 | H4 | 2.6264 | 1.3561 | 3.6967 | | 4.4424 | H5 | 2.6264 | 3.6967 | 1.3561 | 4.4424 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.670 |
|
S1 |
S3 |
H5 |
97.670 |
S2 |
S1 |
S3 |
107.170 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.137 |
|
|
|
2 |
S |
-0.103 |
|
|
|
3 |
S |
-0.103 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.552 |
0.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.306 |
-3.565 |
0.000 |
y |
-3.565 |
-39.207 |
0.000 |
z |
0.000 |
0.000 |
-41.265 |
|
Traceless |
| x | y | z |
x |
2.930 |
-3.565 |
0.000 |
y |
-3.565 |
0.079 |
0.000 |
z |
0.000 |
0.000 |
-3.009 |
|
Polar |
3z2-r2 | -6.017 |
x2-y2 | 1.901 |
xy | -3.565 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.584 |
-0.665 |
0.000 |
y |
-0.665 |
13.544 |
0.000 |
z |
0.000 |
0.000 |
8.507 |
<r2> (average value of r
2) Å
2
<r2> |
140.500 |
(<r2>)1/2 |
11.853 |
Jump to
S1C1
Energy calculated at B1B95/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1195.931595 |
Energy at 298.15K | -1195.933902 |
HF Energy | -1195.931595 |
Nuclear repulsion energy | 194.770219 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2650 |
2539 |
1.68 |
|
|
|
2 |
A' |
858 |
822 |
2.52 |
|
|
|
3 |
A' |
501 |
480 |
0.15 |
|
|
|
4 |
A' |
315 |
301 |
14.69 |
|
|
|
5 |
A' |
205 |
196 |
0.03 |
|
|
|
6 |
A" |
2652 |
2540 |
0.10 |
|
|
|
7 |
A" |
845 |
809 |
5.21 |
|
|
|
8 |
A" |
486 |
465 |
30.79 |
|
|
|
9 |
A" |
294 |
282 |
7.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4402.6 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 4217.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B1B95/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.054 |
0.843 |
0.000 |
S2 |
-0.054 |
-0.390 |
1.669 |
S3 |
-0.054 |
-0.390 |
-1.669 |
H4 |
1.291 |
-0.493 |
1.817 |
H5 |
1.291 |
-0.493 |
-1.817 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0750 | 2.0750 | 2.6256 | 2.6256 |
S2 | 2.0750 | | 3.3378 | 1.3565 | 3.7377 | S3 | 2.0750 | 3.3378 | | 3.7377 | 1.3565 | H4 | 2.6256 | 1.3565 | 3.7377 | | 3.6343 | H5 | 2.6256 | 3.7377 | 1.3565 | 3.6343 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.638 |
|
S1 |
S3 |
H5 |
97.638 |
S2 |
S1 |
S3 |
107.083 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.137 |
|
|
|
2 |
S |
-0.097 |
|
|
|
3 |
S |
-0.097 |
|
|
|
4 |
H |
0.165 |
|
|
|
5 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.645 |
-0.465 |
0.000 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.515 |
-1.247 |
0.000 |
y |
-1.247 |
-41.389 |
0.000 |
z |
0.000 |
0.000 |
-38.952 |
|
Traceless |
| x | y | z |
x |
2.655 |
-1.247 |
0.000 |
y |
-1.247 |
-3.155 |
0.000 |
z |
0.000 |
0.000 |
0.501 |
|
Polar |
3z2-r2 | 1.001 |
x2-y2 | 3.874 |
xy | -1.247 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.552 |
-0.247 |
0.000 |
y |
-0.247 |
8.481 |
0.000 |
z |
0.000 |
0.000 |
13.574 |
<r2> (average value of r
2) Å
2
<r2> |
140.460 |
(<r2>)1/2 |
11.852 |