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S1C2
Vibrational Frequencies calculated at MP4/cc-pVDZ
Geometric Data calculated at MP4/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4/cc-pVDZ
| hartrees |
Energy at 0K | -1194.209106 |
Energy at 298.15K | -1194.211421 |
HF Energy | -1193.755271 |
Nuclear repulsion energy | 192.507641 |
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 MP4/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' |
2690 |
2601 |
|
|
|
|
2 |
A' |
880 |
850 |
|
|
|
|
3 |
A' |
481 |
465 |
|
|
|
|
4 |
A' |
329 |
318 |
|
|
|
|
5 |
A' |
202 |
195 |
|
|
|
|
6 |
A" |
2692 |
2603 |
|
|
|
|
7 |
A" |
868 |
839 |
|
|
|
|
8 |
A" |
475 |
460 |
|
|
|
|
9 |
A" |
305 |
295 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4460.3 cm
-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 4312.7 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 MP4/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.054 |
0.865 |
0.000 |
S2 |
-0.054 |
-0.399 |
1.683 |
S3 |
-0.054 |
-0.399 |
-1.683 |
H4 |
1.292 |
-0.525 |
1.804 |
H5 |
1.292 |
-0.525 |
-1.804 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.1050 | 2.1050 | 2.6449 | 2.6449 |
S2 | 2.1050 | | 3.3664 | 1.3569 | 3.7396 | S3 | 2.1050 | 3.3664 | | 3.7396 | 1.3569 | H4 | 2.6449 | 1.3569 | 3.7396 | | 3.6073 | H5 | 2.6449 | 3.7396 | 1.3569 | 3.6073 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.273 |
|
S1 |
S3 |
H5 |
97.273 |
S2 |
S1 |
S3 |
106.186 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability