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S1C2
Vibrational Frequencies calculated at CID/3-21G*
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CID/3-21G*
| | hartrees |
| Energy at 0K | -620.554262 |
| Energy at 298.15K | -620.558340 |
| HF Energy | -620.121515 |
| Nuclear repulsion energy | 193.571701 |
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 CID/3-21G*
| 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' |
3582 |
3333 |
46.72 |
|
|
|
| 2 |
A' |
1317 |
1225 |
185.20 |
|
|
|
| 3 |
A' |
1176 |
1094 |
5.22 |
|
|
|
| 4 |
A' |
862 |
802 |
181.55 |
|
|
|
| 5 |
A' |
533 |
496 |
100.96 |
|
|
|
| 6 |
A' |
493 |
459 |
140.95 |
|
|
|
| 7 |
A' |
332 |
309 |
43.06 |
|
|
|
| 8 |
A" |
3578 |
3330 |
18.09 |
|
|
|
| 9 |
A" |
1135 |
1056 |
58.39 |
|
|
|
| 10 |
A" |
865 |
805 |
380.35 |
|
|
|
| 11 |
A" |
497 |
462 |
121.61 |
|
|
|
| 12 |
A" |
216 |
201 |
22.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7292.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6786.1 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 CID/3-21G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.297 |
0.347 |
0.000 |
| O2 |
-1.033 |
0.950 |
0.000 |
| O3 |
0.297 |
-0.696 |
1.248 |
| O4 |
0.297 |
-0.696 |
-1.248 |
| H5 |
-0.614 |
-1.007 |
1.485 |
| H6 |
-0.614 |
-1.007 |
-1.485 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4605 | 1.6257 | 1.6257 | 2.2060 | 2.2060 |
O2 | 1.4605 | | 2.4564 | 2.4564 | 2.4921 | 2.4921 | O3 | 1.6257 | 2.4564 | | 2.4951 | 0.9911 | 2.8969 | O4 | 1.6257 | 2.4564 | 2.4951 | | 2.8969 | 0.9911 | H5 | 2.2060 | 2.4921 | 0.9911 | 2.8969 | | 2.9697 | H6 | 2.2060 | 2.4921 | 2.8969 | 0.9911 | 2.9697 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
112.652 |
|
S1 |
O4 |
H6 |
112.652 |
| O2 |
S1 |
O3 |
105.358 |
|
O2 |
S1 |
O4 |
105.358 |
| O3 |
S1 |
O4 |
100.237 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability