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S1C2
Vibrational Frequencies calculated at CCD/cc-pVTZ
Geometric Data calculated at CCD/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/cc-pVTZ
| | hartrees |
| Energy at 0K | -624.253765 |
| Energy at 298.15K | -624.257715 |
| HF Energy | -623.352490 |
| Nuclear repulsion energy | 195.148685 |
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 CCD/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' |
3811 |
3559 |
122.60 |
|
|
|
| 2 |
A' |
1304 |
1218 |
181.21 |
|
|
|
| 3 |
A' |
1161 |
1084 |
15.34 |
|
|
|
| 4 |
A' |
838 |
783 |
152.05 |
|
|
|
| 5 |
A' |
512 |
478 |
22.00 |
|
|
|
| 6 |
A' |
445 |
415 |
121.57 |
|
|
|
| 7 |
A' |
353 |
329 |
37.42 |
|
|
|
| 8 |
A" |
3808 |
3556 |
47.33 |
|
|
|
| 9 |
A" |
1136 |
1060 |
64.87 |
|
|
|
| 10 |
A" |
832 |
777 |
341.92 |
|
|
|
| 11 |
A" |
470 |
439 |
63.21 |
|
|
|
| 12 |
A" |
164 |
153 |
21.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7417.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6925.4 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 CCD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.296 |
0.340 |
0.000 |
| O2 |
-1.029 |
0.938 |
0.000 |
| O3 |
0.296 |
-0.697 |
1.241 |
| O4 |
0.296 |
-0.697 |
-1.241 |
| H5 |
-0.625 |
-0.892 |
1.454 |
| H6 |
-0.625 |
-0.892 |
-1.454 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4547 | 1.6175 | 1.6175 | 2.1169 | 2.1169 |
O2 | 1.4547 | | 2.4442 | 2.4442 | 2.3725 | 2.3725 | O3 | 1.6175 | 2.4442 | | 2.4830 | 0.9660 | 2.8556 | O4 | 1.6175 | 2.4442 | 2.4830 | | 2.8556 | 0.9660 | H5 | 2.1169 | 2.3725 | 0.9660 | 2.8556 | | 2.9083 | H6 | 2.1169 | 2.3725 | 2.8556 | 0.9660 | 2.9083 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.356 |
|
S1 |
O4 |
H6 |
107.356 |
| O2 |
S1 |
O3 |
105.301 |
|
O2 |
S1 |
O4 |
105.301 |
| O3 |
S1 |
O4 |
100.267 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability