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S1C2
Vibrational Frequencies calculated at QCISD(T)=FULL/6-31G*
Geometric Data calculated at QCISD(T)=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -1194.131599 |
Energy at 298.15K | -1194.133966 |
HF Energy | -1193.683010 |
Nuclear repulsion energy | 193.933922 |
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(T)=FULL/6-31G*
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' |
2650 |
2650 |
|
|
|
|
2 |
A' |
914 |
914 |
|
|
|
|
3 |
A' |
485 |
485 |
|
|
|
|
4 |
A' |
345 |
345 |
|
|
|
|
5 |
A' |
208 |
208 |
|
|
|
|
6 |
A" |
2651 |
2651 |
|
|
|
|
7 |
A" |
905 |
905 |
|
|
|
|
8 |
A" |
487 |
487 |
|
|
|
|
9 |
A" |
320 |
320 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4483.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4483.4 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 QCISD(T)=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.054 |
0.845 |
0.000 |
S2 |
-0.054 |
-0.389 |
1.679 |
S3 |
-0.054 |
-0.389 |
-1.679 |
H4 |
1.284 |
-0.528 |
1.834 |
H5 |
1.284 |
-0.528 |
-1.834 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0834 | 2.0834 | 2.6525 | 2.6525 |
S2 | 2.0834 | | 3.3574 | 1.3538 | 3.7614 | S3 | 2.0834 | 3.3574 | | 3.7614 | 1.3538 | H4 | 2.6525 | 1.3538 | 3.7614 | | 3.6681 | H5 | 2.6525 | 3.7614 | 1.3538 | 3.6681 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.795 |
|
S1 |
S3 |
H5 |
98.795 |
S2 |
S1 |
S3 |
107.364 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability