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S1C2
Vibrational Frequencies calculated at MP2/TZVP
Geometric Data calculated at MP2/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/TZVP
| | hartrees |
| Energy at 0K | -624.059282 |
| Energy at 298.15K | -624.063023 |
| HF Energy | -623.298985 |
| Nuclear repulsion energy | 191.065918 |
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 MP2/TZVP
| 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' |
3737 |
3543 |
103.12 |
|
|
|
| 2 |
A' |
1249 |
1184 |
181.49 |
|
|
|
| 3 |
A' |
1108 |
1051 |
22.05 |
|
|
|
| 4 |
A' |
765 |
725 |
191.40 |
|
|
|
| 5 |
A' |
474 |
449 |
26.64 |
|
|
|
| 6 |
A' |
434 |
411 |
136.90 |
|
|
|
| 7 |
A' |
328 |
311 |
23.62 |
|
|
|
| 8 |
A" |
3736 |
3541 |
38.63 |
|
|
|
| 9 |
A" |
1074 |
1018 |
58.63 |
|
|
|
| 10 |
A" |
751 |
711 |
379.03 |
|
|
|
| 11 |
A" |
438 |
415 |
54.15 |
|
|
|
| 12 |
A" |
140 |
133 |
31.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7116.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6745.7 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 MP2/TZVP
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.301 |
0.351 |
0.000 |
| O2 |
-1.047 |
0.961 |
0.000 |
| O3 |
0.301 |
-0.713 |
1.273 |
| O4 |
0.301 |
-0.713 |
-1.273 |
| H5 |
-0.630 |
-0.944 |
1.440 |
| H6 |
-0.630 |
-0.944 |
-1.440 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4797 | 1.6588 | 1.6588 | 2.1485 | 2.1485 |
O2 | 1.4797 | | 2.4977 | 2.4977 | 2.4237 | 2.4237 | O3 | 1.6588 | 2.4977 | | 2.5453 | 0.9735 | 2.8771 | O4 | 1.6588 | 2.4977 | 2.5453 | | 2.8771 | 0.9735 | H5 | 2.1485 | 2.4237 | 0.9735 | 2.8771 | | 2.8799 | H6 | 2.1485 | 2.4237 | 2.8771 | 0.9735 | 2.8799 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
106.491 |
|
S1 |
O4 |
H6 |
106.491 |
| O2 |
S1 |
O3 |
105.326 |
|
O2 |
S1 |
O4 |
105.326 |
| O3 |
S1 |
O4 |
100.208 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability