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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -624.177578 |
Energy at 298.15K | -624.181320 |
HF Energy | -623.298781 |
Nuclear repulsion energy | 190.953191 |
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 CCSD(T)=FULL/TZVP
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' |
3740 |
3576 |
|
|
|
|
2 |
A' |
1221 |
1167 |
|
|
|
|
3 |
A' |
1103 |
1055 |
|
|
|
|
4 |
A' |
764 |
730 |
|
|
|
|
5 |
A' |
469 |
449 |
|
|
|
|
6 |
A' |
433 |
414 |
|
|
|
|
7 |
A' |
328 |
313 |
|
|
|
|
8 |
A" |
3739 |
3574 |
|
|
|
|
9 |
A" |
1093 |
1045 |
|
|
|
|
10 |
A" |
761 |
728 |
|
|
|
|
11 |
A" |
435 |
416 |
|
|
|
|
12 |
A" |
143 |
137 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7114.2 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6801.2 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 CCSD(T)=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.303 |
0.354 |
0.000 |
O2 |
-1.057 |
0.950 |
0.000 |
O3 |
0.303 |
-0.711 |
1.272 |
O4 |
0.303 |
-0.711 |
-1.272 |
H5 |
-0.627 |
-0.938 |
1.440 |
H6 |
-0.627 |
-0.938 |
-1.440 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4848 | 1.6592 | 1.6592 | 2.1469 | 2.1469 |
O2 | 1.4848 | | 2.4953 | 2.4953 | 2.4127 | 2.4127 | O3 | 1.6592 | 2.4953 | | 2.5441 | 0.9725 | 2.8766 | O4 | 1.6592 | 2.4953 | 2.5441 | | 2.8766 | 0.9725 | H5 | 2.1469 | 2.4127 | 0.9725 | 2.8766 | | 2.8809 | H6 | 2.1469 | 2.4127 | 2.8766 | 0.9725 | 2.8809 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.389 |
|
S1 |
O4 |
H6 |
106.389 |
O2 |
S1 |
O3 |
104.926 |
|
O2 |
S1 |
O4 |
104.926 |
O3 |
S1 |
O4 |
100.108 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability