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S1C2
Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Geometric Data calculated at MP2/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -624.018779 |
| Energy at 298.15K | -624.022373 |
| HF Energy | -623.248654 |
| Nuclear repulsion energy | 188.228530 |
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 MP2/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' |
3678 |
3527 |
102.42 |
|
|
|
| 2 |
A' |
1224 |
1174 |
151.57 |
|
|
|
| 3 |
A' |
1097 |
1052 |
35.16 |
|
|
|
| 4 |
A' |
729 |
699 |
154.34 |
|
|
|
| 5 |
A' |
448 |
430 |
13.59 |
|
|
|
| 6 |
A' |
389 |
373 |
130.67 |
|
|
|
| 7 |
A' |
314 |
302 |
9.79 |
|
|
|
| 8 |
A" |
3676 |
3525 |
54.99 |
|
|
|
| 9 |
A" |
1098 |
1053 |
54.53 |
|
|
|
| 10 |
A" |
717 |
688 |
342.59 |
|
|
|
| 11 |
A" |
408 |
391 |
36.85 |
|
|
|
| 12 |
A" |
129 |
124 |
19.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6953.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6668.7 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 MP2/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.304 |
0.351 |
0.000 |
| O2 |
-1.056 |
0.985 |
0.000 |
| O3 |
0.304 |
-0.732 |
1.292 |
| O4 |
0.304 |
-0.732 |
-1.292 |
| H5 |
-0.638 |
-0.894 |
1.504 |
| H6 |
-0.638 |
-0.894 |
-1.504 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4998 | 1.6860 | 1.6860 | 2.1677 | 2.1677 |
O2 | 1.4998 | | 2.5425 | 2.5425 | 2.4425 | 2.4425 | O3 | 1.6860 | 2.5425 | | 2.5842 | 0.9790 | 2.9547 | O4 | 1.6860 | 2.5425 | 2.5842 | | 2.9547 | 0.9790 | H5 | 2.1677 | 2.4425 | 0.9790 | 2.9547 | | 3.0074 | H6 | 2.1677 | 2.4425 | 2.9547 | 0.9790 | 3.0074 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
105.790 |
|
S1 |
O4 |
H6 |
105.790 |
| O2 |
S1 |
O3 |
105.749 |
|
O2 |
S1 |
O4 |
105.749 |
| O3 |
S1 |
O4 |
100.060 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability