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S1C2
Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -624.292647 |
| Energy at 298.15K | -624.296462 |
| HF Energy | -623.357125 |
| Nuclear repulsion energy | 194.111754 |
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 QCISD/aug-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' |
3765 |
3623 |
113.08 |
|
|
|
| 2 |
A' |
1256 |
1209 |
162.53 |
|
|
|
| 3 |
A' |
1127 |
1085 |
25.33 |
|
|
|
| 4 |
A' |
812 |
782 |
141.51 |
|
|
|
| 5 |
A' |
498 |
479 |
20.99 |
|
|
|
| 6 |
A' |
418 |
403 |
105.93 |
|
|
|
| 7 |
A' |
346 |
333 |
41.71 |
|
|
|
| 8 |
A" |
3762 |
3621 |
49.85 |
|
|
|
| 9 |
A" |
1116 |
1074 |
63.19 |
|
|
|
| 10 |
A" |
809 |
779 |
329.11 |
|
|
|
| 11 |
A" |
452 |
435 |
53.49 |
|
|
|
| 12 |
A" |
131 |
126 |
22.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7246.2 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 6973.7 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 QCISD/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.298 |
0.340 |
0.000 |
| O2 |
-1.037 |
0.944 |
0.000 |
| O3 |
0.298 |
-0.701 |
1.247 |
| O4 |
0.298 |
-0.701 |
-1.247 |
| H5 |
-0.625 |
-0.891 |
1.470 |
| H6 |
-0.625 |
-0.891 |
-1.470 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4652 | 1.6247 | 1.6247 | 2.1282 | 2.1282 |
O2 | 1.4652 | | 2.4586 | 2.4586 | 2.3869 | 2.3869 | O3 | 1.6247 | 2.4586 | | 2.4936 | 0.9688 | 2.8757 | O4 | 1.6247 | 2.4586 | 2.4936 | | 2.8757 | 0.9688 | H5 | 2.1282 | 2.3869 | 0.9688 | 2.8757 | | 2.9400 | H6 | 2.1282 | 2.3869 | 2.8757 | 0.9688 | 2.9400 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.586 |
|
S1 |
O4 |
H6 |
107.586 |
| O2 |
S1 |
O3 |
105.323 |
|
O2 |
S1 |
O4 |
105.323 |
| O3 |
S1 |
O4 |
100.247 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability