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S1C2
Vibrational Frequencies calculated at QCISD/6-31G
Geometric Data calculated at QCISD/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/6-31G
| | hartrees |
| Energy at 0K | -623.445103 |
| Energy at 298.15K | -623.448173 |
| HF Energy | -622.952823 |
| Nuclear repulsion energy | 174.287099 |
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/6-31G
| 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' |
3493 |
3366 |
35.16 |
|
|
|
| 2 |
A' |
1154 |
1112 |
9.50 |
|
|
|
| 3 |
A' |
845 |
814 |
31.75 |
|
|
|
| 4 |
A' |
599 |
577 |
77.84 |
|
|
|
| 5 |
A' |
395 |
381 |
155.16 |
|
|
|
| 6 |
A' |
317 |
305 |
92.25 |
|
|
|
| 7 |
A' |
216 |
208 |
7.06 |
|
|
|
| 8 |
A" |
3491 |
3363 |
47.70 |
|
|
|
| 9 |
A" |
1114 |
1073 |
41.01 |
|
|
|
| 10 |
A" |
630 |
607 |
161.75 |
|
|
|
| 11 |
A" |
330 |
318 |
109.38 |
|
|
|
| 12 |
A" |
129 |
125 |
19.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6356.1 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6124.7 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/6-31G
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.337 |
0.387 |
0.000 |
| O2 |
-1.197 |
1.007 |
0.000 |
| O3 |
0.337 |
-0.769 |
1.400 |
| O4 |
0.337 |
-0.769 |
-1.400 |
| H5 |
-0.605 |
-0.970 |
1.641 |
| H6 |
-0.605 |
-0.970 |
-1.641 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.6546 | 1.8150 | 1.8150 | 2.3284 | 2.3284 |
O2 | 1.6546 | | 2.7325 | 2.7325 | 2.6368 | 2.6368 | O3 | 1.8150 | 2.7325 | | 2.7992 | 0.9931 | 3.1895 | O4 | 1.8150 | 2.7325 | 2.7992 | | 3.1895 | 0.9931 | H5 | 2.3284 | 2.6368 | 0.9931 | 3.1895 | | 3.2820 | H6 | 2.3284 | 2.6368 | 3.1895 | 0.9931 | 3.2820 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
108.446 |
|
S1 |
O4 |
H6 |
108.446 |
| O2 |
S1 |
O3 |
103.814 |
|
O2 |
S1 |
O4 |
103.814 |
| O3 |
S1 |
O4 |
100.906 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability