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S1C2
Vibrational Frequencies calculated at MP2/cc-pVTZ
Geometric Data calculated at MP2/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -624.257476 |
Energy at 298.15K | -624.261295 |
HF Energy | -623.349506 |
Nuclear repulsion energy | 193.558869 |
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/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' |
3726 |
3538 |
117.81 |
|
|
|
2 |
A' |
1279 |
1215 |
157.18 |
|
|
|
3 |
A' |
1127 |
1070 |
10.90 |
|
|
|
4 |
A' |
792 |
752 |
156.09 |
|
|
|
5 |
A' |
491 |
466 |
15.78 |
|
|
|
6 |
A' |
428 |
407 |
121.47 |
|
|
|
7 |
A' |
340 |
323 |
28.06 |
|
|
|
8 |
A" |
3723 |
3535 |
47.58 |
|
|
|
9 |
A" |
1096 |
1041 |
57.69 |
|
|
|
10 |
A" |
784 |
744 |
352.50 |
|
|
|
11 |
A" |
453 |
430 |
52.66 |
|
|
|
12 |
A" |
145 |
138 |
18.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7192.2 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6829.0 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 MP2/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.298 |
0.340 |
0.000 |
O2 |
-1.032 |
0.952 |
0.000 |
O3 |
0.298 |
-0.705 |
1.255 |
O4 |
0.298 |
-0.705 |
-1.255 |
H5 |
-0.637 |
-0.888 |
1.453 |
H6 |
-0.637 |
-0.888 |
-1.453 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4639 | 1.6331 | 1.6331 | 2.1193 | 2.1193 |
O2 | 1.4639 | | 2.4677 | 2.4677 | 2.3774 | 2.3774 | O3 | 1.6331 | 2.4677 | | 2.5093 | 0.9724 | 2.8701 | O4 | 1.6331 | 2.4677 | 2.5093 | | 2.8701 | 0.9724 | H5 | 2.1193 | 2.3774 | 0.9724 | 2.8701 | | 2.9060 | H6 | 2.1193 | 2.3774 | 2.8701 | 0.9724 | 2.9060 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.063 |
|
S1 |
O4 |
H6 |
106.063 |
O2 |
S1 |
O3 |
105.524 |
|
O2 |
S1 |
O4 |
105.524 |
O3 |
S1 |
O4 |
100.395 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability