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S1C2
Vibrational Frequencies calculated at CCD/6-311G*
Geometric Data calculated at CCD/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/6-311G*
| | hartrees |
| Energy at 0K | -623.994162 |
| Energy at 298.15K | -623.998083 |
| HF Energy | -623.260944 |
| Nuclear repulsion energy | 193.851932 |
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/6-311G*
| 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' |
3784 |
3615 |
78.75 |
|
|
|
| 2 |
A' |
1298 |
1240 |
201.85 |
|
|
|
| 3 |
A' |
1171 |
1119 |
27.40 |
|
|
|
| 4 |
A' |
814 |
777 |
187.32 |
|
|
|
| 5 |
A' |
506 |
483 |
23.43 |
|
|
|
| 6 |
A' |
474 |
452 |
196.12 |
|
|
|
| 7 |
A' |
341 |
326 |
30.60 |
|
|
|
| 8 |
A" |
3783 |
3613 |
33.88 |
|
|
|
| 9 |
A" |
1149 |
1098 |
80.49 |
|
|
|
| 10 |
A" |
807 |
770 |
389.12 |
|
|
|
| 11 |
A" |
461 |
440 |
85.97 |
|
|
|
| 12 |
A" |
165 |
158 |
35.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7376.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7045.7 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 CCD/6-311G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.296 |
0.344 |
0.000 |
| O2 |
-1.030 |
0.950 |
0.000 |
| O3 |
0.296 |
-0.700 |
1.250 |
| O4 |
0.296 |
-0.700 |
-1.250 |
| H5 |
-0.607 |
-0.951 |
1.486 |
| H6 |
-0.607 |
-0.951 |
-1.486 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4576 | 1.6292 | 1.6292 | 2.1684 | 2.1684 |
O2 | 1.4576 | | 2.4583 | 2.4583 | 2.4496 | 2.4496 | O3 | 1.6292 | 2.4583 | | 2.5006 | 0.9664 | 2.8923 | O4 | 1.6292 | 2.4583 | 2.5006 | | 2.8923 | 0.9664 | H5 | 2.1684 | 2.4496 | 0.9664 | 2.8923 | | 2.9719 | H6 | 2.1684 | 2.4496 | 2.8923 | 0.9664 | 2.9719 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
110.715 |
|
S1 |
O4 |
H6 |
110.715 |
| O2 |
S1 |
O3 |
105.444 |
|
O2 |
S1 |
O4 |
105.444 |
| O3 |
S1 |
O4 |
100.248 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability