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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
Geometric Data calculated at B2PLYP=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/6-31+G**
| hartrees |
Energy at 0K | -624.695135 |
Energy at 298.15K | -624.698700 |
HF Energy | -624.448942 |
Nuclear repulsion energy | 190.424227 |
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 B2PLYP=FULL/6-31+G**
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' |
3726 |
3543 |
106.51 |
|
|
|
2 |
A' |
1216 |
1156 |
175.14 |
|
|
|
3 |
A' |
1091 |
1038 |
24.50 |
|
|
|
4 |
A' |
739 |
703 |
169.21 |
|
|
|
5 |
A' |
463 |
440 |
18.26 |
|
|
|
6 |
A' |
408 |
388 |
153.95 |
|
|
|
7 |
A' |
316 |
301 |
23.60 |
|
|
|
8 |
A" |
3723 |
3541 |
47.72 |
|
|
|
9 |
A" |
1067 |
1014 |
53.06 |
|
|
|
10 |
A" |
732 |
697 |
387.38 |
|
|
|
11 |
A" |
421 |
401 |
55.50 |
|
|
|
12 |
A" |
95 |
90 |
31.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6997.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6654.9 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 B2PLYP=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.299 |
0.345 |
0.000 |
O2 |
-1.040 |
0.978 |
0.000 |
O3 |
0.299 |
-0.717 |
1.278 |
O4 |
0.299 |
-0.717 |
-1.278 |
H5 |
-0.624 |
-0.937 |
1.504 |
H6 |
-0.624 |
-0.937 |
-1.504 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4813 | 1.6615 | 1.6615 | 2.1811 | 2.1811 |
O2 | 1.4813 | | 2.5100 | 2.5100 | 2.4703 | 2.4703 | O3 | 1.6615 | 2.5100 | | 2.5555 | 0.9756 | 2.9391 | O4 | 1.6615 | 2.5100 | 2.5555 | | 2.9391 | 0.9756 | H5 | 2.1811 | 2.4703 | 0.9756 | 2.9391 | | 3.0079 | H6 | 2.1811 | 2.4703 | 2.9391 | 0.9756 | 3.0079 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
108.800 |
|
S1 |
O4 |
H6 |
108.800 |
O2 |
S1 |
O3 |
105.861 |
|
O2 |
S1 |
O4 |
105.861 |
O3 |
S1 |
O4 |
100.531 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability