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S1C2
Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -624.379145 |
| Energy at 298.15K | -624.382979 |
| HF Energy | -623.350133 |
| Nuclear repulsion energy | 193.860732 |
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/cc-pVTZ
| 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' |
3752 |
3590 |
|
|
|
|
| 2 |
A' |
1259 |
1205 |
|
|
|
|
| 3 |
A' |
1126 |
1077 |
|
|
|
|
| 4 |
A' |
794 |
760 |
|
|
|
|
| 5 |
A' |
490 |
469 |
|
|
|
|
| 6 |
A' |
434 |
416 |
|
|
|
|
| 7 |
A' |
340 |
325 |
|
|
|
|
| 8 |
A" |
3750 |
3588 |
|
|
|
|
| 9 |
A" |
1106 |
1059 |
|
|
|
|
| 10 |
A" |
795 |
761 |
|
|
|
|
| 11 |
A" |
454 |
435 |
|
|
|
|
| 12 |
A" |
148 |
142 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7224.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6913.1 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.299 |
0.342 |
0.000 |
| O2 |
-1.037 |
0.942 |
0.000 |
| O3 |
0.299 |
-0.703 |
1.252 |
| O4 |
0.299 |
-0.703 |
-1.252 |
| H5 |
-0.633 |
-0.884 |
1.450 |
| H6 |
-0.633 |
-0.884 |
-1.450 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4642 | 1.6304 | 1.6304 | 2.1151 | 2.1151 |
O2 | 1.4642 | | 2.4608 | 2.4608 | 2.3668 | 2.3668 | O3 | 1.6304 | 2.4608 | | 2.5035 | 0.9694 | 2.8636 | O4 | 1.6304 | 2.4608 | 2.5035 | | 2.8636 | 0.9694 | H5 | 2.1151 | 2.3668 | 0.9694 | 2.8636 | | 2.9001 | H6 | 2.1151 | 2.3668 | 2.8636 | 0.9694 | 2.9001 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
106.086 |
|
S1 |
O4 |
H6 |
106.086 |
| O2 |
S1 |
O3 |
105.224 |
|
O2 |
S1 |
O4 |
105.224 |
| O3 |
S1 |
O4 |
100.308 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability