Jump to
S1C2
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -1194.386863 |
Energy at 298.15K | -1194.389247 |
HF Energy | -1193.812244 |
Nuclear repulsion energy | 195.297678 |
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 CCSD/cc-pVTZ
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 |
2697 |
2539 |
0.33 |
|
|
|
2 |
A |
896 |
843 |
0.04 |
|
|
|
3 |
A |
503 |
473 |
0.29 |
|
|
|
4 |
A |
307 |
289 |
19.60 |
|
|
|
5 |
A |
208 |
196 |
0.00 |
|
|
|
6 |
B |
2696 |
2538 |
1.60 |
|
|
|
7 |
B |
885 |
833 |
8.24 |
|
|
|
8 |
B |
508 |
478 |
16.84 |
|
|
|
9 |
B |
330 |
310 |
14.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4514.7 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4249.3 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 CCSD/cc-pVTZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.850 |
S2 |
0.000 |
1.661 |
-0.389 |
S3 |
0.000 |
-1.661 |
-0.389 |
H4 |
-1.327 |
1.752 |
-0.570 |
H5 |
1.327 |
-1.752 |
-0.570 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0729 | 2.0729 | 2.6169 | 2.6169 |
S2 | 2.0729 | | 3.3229 | 1.3424 | 3.6668 | S3 | 2.0729 | 3.3229 | | 3.6668 | 1.3424 | H4 | 2.6169 | 1.3424 | 3.6668 | | 4.3958 | H5 | 2.6169 | 3.6668 | 1.3424 | 4.3958 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.736 |
|
S1 |
S3 |
H5 |
97.736 |
S2 |
S1 |
S3 |
106.550 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -1194.386679 |
Energy at 298.15K | -1194.389074 |
HF Energy | -1193.811972 |
Nuclear repulsion energy | 195.332279 |
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 CCSD/cc-pVTZ
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' |
2692 |
2533 |
3.67 |
|
|
|
2 |
A' |
899 |
846 |
3.67 |
|
|
|
3 |
A' |
503 |
473 |
0.31 |
|
|
|
4 |
A' |
331 |
311 |
15.11 |
|
|
|
5 |
A' |
209 |
197 |
0.05 |
|
|
|
6 |
A" |
2694 |
2535 |
0.27 |
|
|
|
7 |
A" |
887 |
835 |
5.49 |
|
|
|
8 |
A" |
509 |
479 |
18.15 |
|
|
|
9 |
A" |
313 |
295 |
8.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4517.6 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4251.9 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 CCSD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.848 |
0.000 |
S2 |
-0.053 |
-0.392 |
1.660 |
S3 |
-0.053 |
-0.392 |
-1.660 |
H4 |
1.277 |
-0.515 |
1.792 |
H5 |
1.277 |
-0.515 |
-1.792 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0725 | 2.0725 | 2.6153 | 2.6153 |
S2 | 2.0725 | | 3.3206 | 1.3428 | 3.7017 | S3 | 2.0725 | 3.3206 | | 3.7017 | 1.3428 | H4 | 2.6153 | 1.3428 | 3.7017 | | 3.5835 | H5 | 2.6153 | 3.7017 | 1.3428 | 3.5835 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.654 |
|
S1 |
S3 |
H5 |
97.654 |
S2 |
S1 |
S3 |
106.467 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability