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S1C2
Vibrational Frequencies calculated at CCD/6-31G
Geometric Data calculated at CCD/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/6-31G
| | hartrees |
| Energy at 0K | -623.423433 |
| Energy at 298.15K | -623.426760 |
| HF Energy | -622.957710 |
| Nuclear repulsion energy | 177.125854 |
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 CCD/6-31G
| 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' |
3545 |
3401 |
47.74 |
|
|
|
| 2 |
A' |
1202 |
1153 |
29.61 |
|
|
|
| 3 |
A' |
910 |
873 |
77.86 |
|
|
|
| 4 |
A' |
652 |
626 |
88.63 |
|
|
|
| 5 |
A' |
424 |
407 |
170.55 |
|
|
|
| 6 |
A' |
349 |
335 |
98.38 |
|
|
|
| 7 |
A' |
240 |
230 |
11.06 |
|
|
|
| 8 |
A" |
3542 |
3399 |
49.72 |
|
|
|
| 9 |
A" |
1152 |
1105 |
48.73 |
|
|
|
| 10 |
A" |
669 |
642 |
198.64 |
|
|
|
| 11 |
A" |
353 |
339 |
124.36 |
|
|
|
| 12 |
A" |
164 |
157 |
13.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6600.8 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6333.5 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 CCD/6-31G
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.332 |
0.388 |
0.000 |
| O2 |
-1.177 |
0.986 |
0.000 |
| O3 |
0.332 |
-0.762 |
1.369 |
| O4 |
0.332 |
-0.762 |
-1.369 |
| H5 |
-0.605 |
-0.950 |
1.628 |
| H6 |
-0.605 |
-0.950 |
-1.628 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.6231 | 1.7877 | 1.7877 | 2.3059 | 2.3059 |
O2 | 1.6231 | | 2.6845 | 2.6845 | 2.5932 | 2.5932 | O3 | 1.7877 | 2.6845 | | 2.7376 | 0.9903 | 3.1456 | O4 | 1.7877 | 2.6845 | 2.7376 | | 3.1456 | 0.9903 | H5 | 2.3059 | 2.5932 | 0.9903 | 3.1456 | | 3.2561 | H6 | 2.3059 | 2.5932 | 3.1456 | 0.9903 | 3.2561 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
108.799 |
|
S1 |
O4 |
H6 |
108.799 |
| O2 |
S1 |
O3 |
103.720 |
|
O2 |
S1 |
O4 |
103.720 |
| O3 |
S1 |
O4 |
99.938 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability