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S1C2
Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
Geometric Data calculated at CCSD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/aug-cc-pVDZ
| hartrees |
Energy at 0K | -624.028358 |
Energy at 298.15K | -624.032060 |
HF Energy | -623.251201 |
Nuclear repulsion energy | 189.337880 |
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/aug-cc-pVDZ
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' |
3741 |
3604 |
99.55 |
|
|
|
2 |
A' |
1235 |
1190 |
110.58 |
|
|
|
3 |
A' |
1093 |
1053 |
71.43 |
|
|
|
4 |
A' |
765 |
737 |
131.50 |
|
|
|
5 |
A' |
461 |
444 |
16.90 |
|
|
|
6 |
A' |
401 |
386 |
132.40 |
|
|
|
7 |
A' |
326 |
314 |
15.02 |
|
|
|
8 |
A" |
3738 |
3601 |
51.40 |
|
|
|
9 |
A" |
1139 |
1098 |
57.26 |
|
|
|
10 |
A" |
764 |
736 |
305.93 |
|
|
|
11 |
A" |
418 |
403 |
48.69 |
|
|
|
12 |
A" |
143 |
138 |
21.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7112.9 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 6852.6 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/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.305 |
0.351 |
0.000 |
O2 |
-1.062 |
0.966 |
0.000 |
O3 |
0.305 |
-0.723 |
1.281 |
O4 |
0.305 |
-0.723 |
-1.281 |
H5 |
-0.629 |
-0.890 |
1.501 |
H6 |
-0.629 |
-0.890 |
-1.501 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4993 | 1.6721 | 1.6721 | 2.1604 | 2.1604 |
O2 | 1.4993 | | 2.5231 | 2.5231 | 2.4264 | 2.4264 | O3 | 1.6721 | 2.5231 | | 2.5615 | 0.9741 | 2.9395 | O4 | 1.6721 | 2.5231 | 2.5615 | | 2.9395 | 0.9741 | H5 | 2.1604 | 2.4264 | 0.9741 | 2.9395 | | 3.0029 | H6 | 2.1604 | 2.4264 | 2.9395 | 0.9741 | 3.0029 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.454 |
|
S1 |
O4 |
H6 |
106.454 |
O2 |
S1 |
O3 |
105.289 |
|
O2 |
S1 |
O4 |
105.289 |
O3 |
S1 |
O4 |
99.986 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability