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S1C2
Vibrational Frequencies calculated at MP2/CEP-121G*
Geometric Data calculated at MP2/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/CEP-121G*
| | hartrees |
| Energy at 0K | -58.829637 |
| Energy at 298.15K | -58.833273 |
| HF Energy | -58.120444 |
| Nuclear repulsion energy | 72.337606 |
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/CEP-121G*
| 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' |
3649 |
3477 |
90.81 |
|
|
|
| 2 |
A' |
1253 |
1194 |
176.89 |
|
|
|
| 3 |
A' |
1125 |
1072 |
32.33 |
|
|
|
| 4 |
A' |
747 |
711 |
177.57 |
|
|
|
| 5 |
A' |
465 |
443 |
29.62 |
|
|
|
| 6 |
A' |
424 |
404 |
158.90 |
|
|
|
| 7 |
A' |
316 |
301 |
14.42 |
|
|
|
| 8 |
A" |
3647 |
3475 |
43.70 |
|
|
|
| 9 |
A" |
1107 |
1054 |
81.77 |
|
|
|
| 10 |
A" |
737 |
702 |
380.03 |
|
|
|
| 11 |
A" |
424 |
404 |
56.43 |
|
|
|
| 12 |
A" |
116 |
110 |
29.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7004.0 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6673.4 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/CEP-121G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.303 |
0.349 |
0.000 |
| O2 |
-1.050 |
0.974 |
0.000 |
| O3 |
0.303 |
-0.721 |
1.288 |
| O4 |
0.303 |
-0.721 |
-1.288 |
| H5 |
-0.639 |
-0.917 |
1.495 |
| H6 |
-0.639 |
-0.917 |
-1.495 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4903 | 1.6746 | 1.6746 | 2.1743 | 2.1743 |
O2 | 1.4903 | | 2.5225 | 2.5225 | 2.4459 | 2.4459 | O3 | 1.6746 | 2.5225 | | 2.5758 | 0.9843 | 2.9450 | O4 | 1.6746 | 2.5225 | 2.5758 | | 2.9450 | 0.9843 | H5 | 2.1743 | 2.4459 | 0.9843 | 2.9450 | | 2.9909 | H6 | 2.1743 | 2.4459 | 2.9450 | 0.9843 | 2.9909 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
106.828 |
|
S1 |
O4 |
H6 |
106.828 |
| O2 |
S1 |
O3 |
105.546 |
|
O2 |
S1 |
O4 |
105.546 |
| O3 |
S1 |
O4 |
100.546 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability