Jump to
S1C2
Vibrational Frequencies calculated at MP2/6-31G*
Geometric Data calculated at MP2/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31G*
| | hartrees |
| Energy at 0K | -623.867778 |
| Energy at 298.15K | -623.871556 |
| HF Energy | -623.182049 |
| Nuclear repulsion energy | 191.062623 |
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' |
3639 |
3432 |
110.63 |
|
|
|
| 2 |
A' |
1294 |
1220 |
172.58 |
|
|
|
| 3 |
A' |
1157 |
1091 |
13.00 |
|
|
|
| 4 |
A' |
783 |
739 |
178.81 |
|
|
|
| 5 |
A' |
481 |
453 |
35.15 |
|
|
|
| 6 |
A' |
452 |
426 |
151.06 |
|
|
|
| 7 |
A' |
312 |
295 |
21.31 |
|
|
|
| 8 |
A" |
3637 |
3429 |
41.17 |
|
|
|
| 9 |
A" |
1130 |
1066 |
78.58 |
|
|
|
| 10 |
A" |
776 |
732 |
361.26 |
|
|
|
| 11 |
A" |
441 |
416 |
70.51 |
|
|
|
| 12 |
A" |
158 |
149 |
24.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7129.8 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6723.4 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 MP2/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.299 |
0.347 |
0.000 |
| O2 |
-1.038 |
0.970 |
0.000 |
| O3 |
0.299 |
-0.715 |
1.273 |
| O4 |
0.299 |
-0.715 |
-1.273 |
| H5 |
-0.640 |
-0.930 |
1.473 |
| H6 |
-0.640 |
-0.930 |
-1.473 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4752 | 1.6573 | 1.6573 | 2.1636 | 2.1636 |
O2 | 1.4752 | | 2.4992 | 2.4992 | 2.4367 | 2.4367 | O3 | 1.6573 | 2.4992 | | 2.5452 | 0.9838 | 2.9095 | O4 | 1.6573 | 2.4992 | 2.5452 | | 2.9095 | 0.9838 | H5 | 2.1636 | 2.4367 | 0.9838 | 2.9095 | | 2.9457 | H6 | 2.1636 | 2.4367 | 2.9095 | 0.9838 | 2.9457 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.237 |
|
S1 |
O4 |
H6 |
107.237 |
| O2 |
S1 |
O3 |
105.701 |
|
O2 |
S1 |
O4 |
105.701 |
| O3 |
S1 |
O4 |
100.323 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability