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S1C2
Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ
Geometric Data calculated at MP4=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -623.974696 |
| Energy at 298.15K | -623.978403 |
| HF Energy | -623.209187 |
| Nuclear repulsion energy | 188.822616 |
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 MP4=FULL/cc-pVDZ
| 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' |
3704 |
3574 |
|
|
|
|
| 2 |
A' |
1226 |
1183 |
|
|
|
|
| 3 |
A' |
1102 |
1064 |
|
|
|
|
| 4 |
A' |
730 |
704 |
|
|
|
|
| 5 |
A' |
457 |
441 |
|
|
|
|
| 6 |
A' |
424 |
409 |
|
|
|
|
| 7 |
A' |
310 |
299 |
|
|
|
|
| 8 |
A" |
3702 |
3573 |
|
|
|
|
| 9 |
A" |
1092 |
1054 |
|
|
|
|
| 10 |
A" |
735 |
709 |
|
|
|
|
| 11 |
A" |
423 |
408 |
|
|
|
|
| 12 |
A" |
168 |
162 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7036.6 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 6791.0 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 MP4=FULL/cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.305 |
0.355 |
0.000 |
| O2 |
-1.057 |
0.974 |
0.000 |
| O3 |
0.305 |
-0.728 |
1.288 |
| O4 |
0.305 |
-0.728 |
-1.288 |
| H5 |
-0.643 |
-0.909 |
1.450 |
| H6 |
-0.643 |
-0.909 |
-1.450 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4958 | 1.6832 | 1.6832 | 2.1444 | 2.1444 |
O2 | 1.4958 | | 2.5320 | 2.5320 | 2.4119 | 2.4119 | O3 | 1.6832 | 2.5320 | | 2.5762 | 0.9785 | 2.9030 | O4 | 1.6832 | 2.5320 | 2.5762 | | 2.9030 | 0.9785 | H5 | 2.1444 | 2.4119 | 0.9785 | 2.9030 | | 2.8995 | H6 | 2.1444 | 2.4119 | 2.9030 | 0.9785 | 2.8995 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
104.194 |
|
S1 |
O4 |
H6 |
104.194 |
| O2 |
S1 |
O3 |
105.436 |
|
O2 |
S1 |
O4 |
105.436 |
| O3 |
S1 |
O4 |
99.865 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability