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S1C2
Vibrational Frequencies calculated at CCD/6-31G*
Geometric Data calculated at CCD/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/6-31G*
| | hartrees |
| Energy at 0K | -623.872898 |
| Energy at 298.15K | -623.876780 |
| HF Energy | -623.184344 |
| Nuclear repulsion energy | 192.301069 |
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 CCD/6-31G*
| 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' |
3693 |
3495 |
108.93 |
|
|
|
| 2 |
A' |
1309 |
1239 |
180.48 |
|
|
|
| 3 |
A' |
1175 |
1113 |
30.57 |
|
|
|
| 4 |
A' |
817 |
773 |
167.92 |
|
|
|
| 5 |
A' |
492 |
466 |
19.57 |
|
|
|
| 6 |
A' |
467 |
442 |
176.62 |
|
|
|
| 7 |
A' |
328 |
311 |
26.09 |
|
|
|
| 8 |
A" |
3690 |
3493 |
36.82 |
|
|
|
| 9 |
A" |
1165 |
1103 |
82.89 |
|
|
|
| 10 |
A" |
814 |
770 |
344.09 |
|
|
|
| 11 |
A" |
453 |
429 |
80.10 |
|
|
|
| 12 |
A" |
172 |
163 |
26.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7287.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6897.2 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 CCD/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.299 |
0.348 |
0.000 |
| O2 |
-1.039 |
0.953 |
0.000 |
| O3 |
0.299 |
-0.709 |
1.261 |
| O4 |
0.299 |
-0.709 |
-1.261 |
| H5 |
-0.633 |
-0.924 |
1.470 |
| H6 |
-0.633 |
-0.924 |
-1.470 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4691 | 1.6452 | 1.6452 | 2.1562 | 2.1562 |
O2 | 1.4691 | | 2.4786 | 2.4786 | 2.4185 | 2.4185 | O3 | 1.6452 | 2.4786 | | 2.5224 | 0.9799 | 2.8943 | O4 | 1.6452 | 2.4786 | 2.5224 | | 2.8943 | 0.9799 | H5 | 2.1562 | 2.4185 | 0.9799 | 2.8943 | | 2.9403 | H6 | 2.1562 | 2.4185 | 2.8943 | 0.9799 | 2.9403 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.738 |
|
S1 |
O4 |
H6 |
107.738 |
| O2 |
S1 |
O3 |
105.333 |
|
O2 |
S1 |
O4 |
105.333 |
| O3 |
S1 |
O4 |
100.096 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability