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S1C2
Vibrational Frequencies calculated at MP2/6-31G**
Geometric Data calculated at MP2/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-31G**
| | hartrees |
| Energy at 0K | -623.890247 |
| Energy at 298.15K | -623.894037 |
| HF Energy | -623.195589 |
| Nuclear repulsion energy | 191.290780 |
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 MP2/6-31G**
| 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' |
3758 |
3520 |
102.66 |
|
|
|
| 2 |
A' |
1287 |
1205 |
171.26 |
|
|
|
| 3 |
A' |
1141 |
1069 |
8.43 |
|
|
|
| 4 |
A' |
782 |
732 |
180.73 |
|
|
|
| 5 |
A' |
480 |
449 |
30.37 |
|
|
|
| 6 |
A' |
449 |
420 |
146.54 |
|
|
|
| 7 |
A' |
312 |
292 |
22.93 |
|
|
|
| 8 |
A" |
3756 |
3518 |
38.35 |
|
|
|
| 9 |
A" |
1106 |
1036 |
69.77 |
|
|
|
| 10 |
A" |
774 |
725 |
362.37 |
|
|
|
| 11 |
A" |
440 |
412 |
69.02 |
|
|
|
| 12 |
A" |
164 |
154 |
21.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7224.7 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6765.9 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 MP2/6-31G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.299 |
0.347 |
0.000 |
| O2 |
-1.037 |
0.971 |
0.000 |
| O3 |
0.299 |
-0.716 |
1.270 |
| O4 |
0.299 |
-0.716 |
-1.270 |
| H5 |
-0.633 |
-0.930 |
1.465 |
| H6 |
-0.633 |
-0.930 |
-1.465 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4747 | 1.6561 | 1.6561 | 2.1548 | 2.1548 |
O2 | 1.4747 | | 2.4986 | 2.4986 | 2.4332 | 2.4332 | O3 | 1.6561 | 2.4986 | | 2.5405 | 0.9756 | 2.8972 | O4 | 1.6561 | 2.4986 | 2.5405 | | 2.8972 | 0.9756 | H5 | 2.1548 | 2.4332 | 0.9756 | 2.8972 | | 2.9294 | H6 | 2.1548 | 2.4332 | 2.8972 | 0.9756 | 2.9294 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.071 |
|
S1 |
O4 |
H6 |
107.071 |
| O2 |
S1 |
O3 |
105.749 |
|
O2 |
S1 |
O4 |
105.749 |
| O3 |
S1 |
O4 |
100.171 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability