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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -623.932039 |
| Energy at 298.15K | -623.935794 |
| HF Energy | -623.208746 |
| Nuclear repulsion energy | 192.735493 |
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 MP3=FULL/6-31+G**
| 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' |
3849 |
3586 |
119.88 |
|
|
|
| 2 |
A' |
1276 |
1189 |
219.01 |
|
|
|
| 3 |
A' |
1146 |
1068 |
30.80 |
|
|
|
| 4 |
A' |
807 |
752 |
175.89 |
|
|
|
| 5 |
A' |
497 |
463 |
26.30 |
|
|
|
| 6 |
A' |
437 |
407 |
156.62 |
|
|
|
| 7 |
A' |
336 |
313 |
35.43 |
|
|
|
| 8 |
A" |
3847 |
3584 |
49.88 |
|
|
|
| 9 |
A" |
1121 |
1044 |
61.07 |
|
|
|
| 10 |
A" |
800 |
746 |
381.71 |
|
|
|
| 11 |
A" |
448 |
418 |
73.01 |
|
|
|
| 12 |
A" |
106 |
99 |
34.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7334.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6833.2 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 MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.298 |
0.346 |
0.000 |
| O2 |
-1.039 |
0.954 |
0.000 |
| O3 |
0.298 |
-0.707 |
1.257 |
| O4 |
0.298 |
-0.707 |
-1.257 |
| H5 |
-0.618 |
-0.929 |
1.481 |
| H6 |
-0.618 |
-0.929 |
-1.481 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4692 | 1.6394 | 1.6394 | 2.1584 | 2.1584 |
O2 | 1.4692 | | 2.4750 | 2.4750 | 2.4324 | 2.4324 | O3 | 1.6394 | 2.4750 | | 2.5144 | 0.9691 | 2.8963 | O4 | 1.6394 | 2.4750 | 2.5144 | | 2.8963 | 0.9691 | H5 | 2.1584 | 2.4324 | 0.9691 | 2.8963 | | 2.9627 | H6 | 2.1584 | 2.4324 | 2.8963 | 0.9691 | 2.9627 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
108.949 |
|
S1 |
O4 |
H6 |
108.949 |
| O2 |
S1 |
O3 |
105.403 |
|
O2 |
S1 |
O4 |
105.403 |
| O3 |
S1 |
O4 |
100.141 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability