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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 | -624.021314 |
Energy at 298.15K | -624.025238 |
HF Energy | -623.274378 |
Nuclear repulsion energy | 193.929689 |
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' |
3841 |
3668 |
112.95 |
|
|
|
2 |
A' |
1287 |
1229 |
190.77 |
|
|
|
3 |
A' |
1148 |
1096 |
18.66 |
|
|
|
4 |
A' |
808 |
772 |
178.22 |
|
|
|
5 |
A' |
501 |
478 |
27.26 |
|
|
|
6 |
A' |
465 |
444 |
159.27 |
|
|
|
7 |
A' |
336 |
321 |
32.78 |
|
|
|
8 |
A" |
3838 |
3666 |
34.75 |
|
|
|
9 |
A" |
1115 |
1065 |
69.16 |
|
|
|
10 |
A" |
799 |
763 |
355.07 |
|
|
|
11 |
A" |
456 |
435 |
75.10 |
|
|
|
12 |
A" |
181 |
173 |
29.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7386.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7054.4 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 |
0.346 |
0.000 |
O2 |
-1.029 |
0.950 |
0.000 |
O3 |
0.296 |
-0.704 |
1.250 |
O4 |
0.296 |
-0.704 |
-1.250 |
H5 |
-0.620 |
-0.938 |
1.444 |
H6 |
-0.620 |
-0.938 |
-1.444 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4565 | 1.6323 | 1.6323 | 2.1382 | 2.1382 |
O2 | 1.4565 | | 2.4605 | 2.4605 | 2.4115 | 2.4115 | O3 | 1.6323 | 2.4605 | | 2.4996 | 0.9652 | 2.8546 | O4 | 1.6323 | 2.4605 | 2.4996 | | 2.8546 | 0.9652 | H5 | 2.1382 | 2.4115 | 0.9652 | 2.8546 | | 2.8873 | H6 | 2.1382 | 2.4115 | 2.8546 | 0.9652 | 2.8873 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
108.041 |
|
S1 |
O4 |
H6 |
108.041 |
O2 |
S1 |
O3 |
105.468 |
|
O2 |
S1 |
O4 |
105.468 |
O3 |
S1 |
O4 |
99.934 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability