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S1C2
Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
Geometric Data calculated at MP3=FULL/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -624.329211 |
| Energy at 298.15K | -624.333188 |
| HF Energy | -623.353291 |
| Nuclear repulsion energy | 195.851406 |
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/cc-pVTZ
| 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' |
3852 |
3593 |
125.79 |
|
|
|
| 2 |
A' |
1313 |
1224 |
192.04 |
|
|
|
| 3 |
A' |
1164 |
1086 |
12.40 |
|
|
|
| 4 |
A' |
845 |
788 |
151.63 |
|
|
|
| 5 |
A' |
516 |
482 |
21.14 |
|
|
|
| 6 |
A' |
454 |
423 |
126.07 |
|
|
|
| 7 |
A' |
355 |
332 |
37.50 |
|
|
|
| 8 |
A" |
3849 |
3590 |
47.62 |
|
|
|
| 9 |
A" |
1132 |
1056 |
65.87 |
|
|
|
| 10 |
A" |
839 |
782 |
344.47 |
|
|
|
| 11 |
A" |
476 |
444 |
66.20 |
|
|
|
| 12 |
A" |
167 |
156 |
20.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7481.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6977.3 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.296 |
0.340 |
0.000 |
| O2 |
-1.028 |
0.931 |
0.000 |
| O3 |
0.296 |
-0.694 |
1.237 |
| O4 |
0.296 |
-0.694 |
-1.237 |
| H5 |
-0.624 |
-0.888 |
1.447 |
| H6 |
-0.624 |
-0.888 |
-1.447 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4495 | 1.6122 | 1.6122 | 2.1087 | 2.1087 |
O2 | 1.4495 | | 2.4337 | 2.4337 | 2.3592 | 2.3592 | O3 | 1.6122 | 2.4337 | | 2.4742 | 0.9629 | 2.8437 | O4 | 1.6122 | 2.4337 | 2.4742 | | 2.8437 | 0.9629 | H5 | 2.1087 | 2.3592 | 0.9629 | 2.8437 | | 2.8937 | H6 | 2.1087 | 2.3592 | 2.8437 | 0.9629 | 2.8937 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.241 |
|
S1 |
O4 |
H6 |
107.241 |
| O2 |
S1 |
O3 |
105.165 |
|
O2 |
S1 |
O4 |
105.165 |
| O3 |
S1 |
O4 |
100.231 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability