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S1C2
Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
Geometric Data calculated at QCISD/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/6-31G(2df,p)
| | hartrees |
| Energy at 0K | -624.111704 |
| Energy at 298.15K | -624.115615 |
| HF Energy | -623.248804 |
| Nuclear repulsion energy | 194.914710 |
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(2df,p)
| 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' |
3795 |
3595 |
116.03 |
|
|
|
| 2 |
A' |
1287 |
1219 |
148.95 |
|
|
|
| 3 |
A' |
1152 |
1091 |
14.14 |
|
|
|
| 4 |
A' |
819 |
776 |
135.61 |
|
|
|
| 5 |
A' |
501 |
475 |
15.75 |
|
|
|
| 6 |
A' |
450 |
426 |
128.55 |
|
|
|
| 7 |
A' |
342 |
324 |
28.49 |
|
|
|
| 8 |
A" |
3791 |
3592 |
40.72 |
|
|
|
| 9 |
A" |
1132 |
1072 |
65.97 |
|
|
|
| 10 |
A" |
823 |
780 |
310.12 |
|
|
|
| 11 |
A" |
464 |
439 |
61.47 |
|
|
|
| 12 |
A" |
169 |
160 |
20.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7361.6 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 6974.3 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(2df,p)
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.297 |
0.340 |
0.000 |
| O2 |
-1.029 |
0.941 |
0.000 |
| O3 |
0.297 |
-0.698 |
1.244 |
| O4 |
0.297 |
-0.698 |
-1.244 |
| H5 |
-0.628 |
-0.899 |
1.447 |
| H6 |
-0.628 |
-0.899 |
-1.447 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4559 | 1.6198 | 1.6198 | 2.1171 | 2.1171 |
O2 | 1.4559 | | 2.4475 | 2.4475 | 2.3743 | 2.3743 | O3 | 1.6198 | 2.4475 | | 2.4873 | 0.9679 | 2.8519 | O4 | 1.6198 | 2.4475 | 2.4873 | | 2.8519 | 0.9679 | H5 | 2.1171 | 2.3743 | 0.9679 | 2.8519 | | 2.8932 | H6 | 2.1171 | 2.3743 | 2.8519 | 0.9679 | 2.8932 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.093 |
|
S1 |
O4 |
H6 |
107.093 |
| O2 |
S1 |
O3 |
105.332 |
|
O2 |
S1 |
O4 |
105.332 |
| O3 |
S1 |
O4 |
100.314 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability