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S1C2
Vibrational Frequencies calculated at MP2/3-21G*
Geometric Data calculated at MP2/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/3-21G*
| | hartrees |
| Energy at 0K | -620.606353 |
| Energy at 298.15K | -620.610243 |
| HF Energy | -620.116854 |
| Nuclear repulsion energy | 190.916713 |
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 MP2/3-21G*
| 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' |
3412 |
3246 |
22.65 |
|
|
|
| 2 |
A' |
1288 |
1225 |
143.61 |
|
|
|
| 3 |
A' |
1141 |
1085 |
1.89 |
|
|
|
| 4 |
A' |
784 |
746 |
177.58 |
|
|
|
| 5 |
A' |
515 |
490 |
95.11 |
|
|
|
| 6 |
A' |
453 |
431 |
113.31 |
|
|
|
| 7 |
A' |
302 |
287 |
33.02 |
|
|
|
| 8 |
A" |
3413 |
3246 |
12.90 |
|
|
|
| 9 |
A" |
1094 |
1041 |
50.78 |
|
|
|
| 10 |
A" |
789 |
751 |
363.08 |
|
|
|
| 11 |
A" |
474 |
451 |
94.13 |
|
|
|
| 12 |
A" |
196 |
186 |
16.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6930.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6592.6 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 MP2/3-21G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.298 |
0.347 |
0.000 |
| O2 |
-1.033 |
0.980 |
0.000 |
| O3 |
0.298 |
-0.709 |
1.270 |
| O4 |
0.298 |
-0.709 |
-1.270 |
| H5 |
-0.634 |
-1.018 |
1.481 |
| H6 |
-0.634 |
-1.018 |
-1.481 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4737 | 1.6522 | 1.6522 | 2.2185 | 2.2185 |
O2 | 1.4737 | | 2.4976 | 2.4976 | 2.5179 | 2.5179 | O3 | 1.6522 | 2.4976 | | 2.5408 | 1.0037 | 2.9207 | O4 | 1.6522 | 2.4976 | 2.5408 | | 2.9207 | 1.0037 | H5 | 2.2185 | 2.5179 | 1.0037 | 2.9207 | | 2.9610 | H6 | 2.2185 | 2.5179 | 2.9207 | 1.0037 | 2.9610 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
110.929 |
|
S1 |
O4 |
H6 |
110.929 |
| O2 |
S1 |
O3 |
105.934 |
|
O2 |
S1 |
O4 |
105.934 |
| O3 |
S1 |
O4 |
100.516 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability