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S1C2
Vibrational Frequencies calculated at QCISD/6-311G**
Geometric Data calculated at QCISD/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -624.033608 |
Energy at 298.15K | -624.037465 |
HF Energy | -623.273054 |
Nuclear repulsion energy | 193.052118 |
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/6-311G**
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' |
3809 |
3634 |
103.11 |
|
|
|
2 |
A' |
1251 |
1193 |
148.02 |
|
|
|
3 |
A' |
1127 |
1075 |
27.93 |
|
|
|
4 |
A' |
785 |
749 |
166.51 |
|
|
|
5 |
A' |
488 |
466 |
24.39 |
|
|
|
6 |
A' |
455 |
434 |
155.02 |
|
|
|
7 |
A' |
328 |
313 |
29.74 |
|
|
|
8 |
A" |
3806 |
3632 |
32.59 |
|
|
|
9 |
A" |
1105 |
1054 |
65.81 |
|
|
|
10 |
A" |
782 |
746 |
339.75 |
|
|
|
11 |
A" |
447 |
426 |
72.16 |
|
|
|
12 |
A" |
173 |
165 |
28.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7277.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6943.5 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/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.298 |
0.347 |
0.000 |
O2 |
-1.036 |
0.952 |
0.000 |
O3 |
0.298 |
-0.706 |
1.257 |
O4 |
0.298 |
-0.706 |
-1.257 |
H5 |
-0.622 |
-0.936 |
1.446 |
H6 |
-0.622 |
-0.936 |
-1.446 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4646 | 1.6398 | 1.6398 | 2.1409 | 2.1409 |
O2 | 1.4646 | | 2.4715 | 2.4715 | 2.4137 | 2.4137 | O3 | 1.6398 | 2.4715 | | 2.5136 | 0.9669 | 2.8645 | O4 | 1.6398 | 2.4715 | 2.5136 | | 2.8645 | 0.9669 | H5 | 2.1409 | 2.4137 | 0.9669 | 2.8645 | | 2.8924 | H6 | 2.1409 | 2.4137 | 2.8645 | 0.9669 | 2.8924 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
107.613 |
|
S1 |
O4 |
H6 |
107.613 |
O2 |
S1 |
O3 |
105.383 |
|
O2 |
S1 |
O4 |
105.383 |
O3 |
S1 |
O4 |
100.068 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability