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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
Geometric Data calculated at B2PLYP=FULL/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/3-21G*
| hartrees |
Energy at 0K | -621.513803 |
Energy at 298.15K | -621.517640 |
HF Energy | -621.337801 |
Nuclear repulsion energy | 190.638454 |
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/3-21G*
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' |
3392 |
3392 |
20.13 |
|
|
|
2 |
A' |
1239 |
1239 |
121.35 |
|
|
|
3 |
A' |
1113 |
1113 |
5.21 |
|
|
|
4 |
A' |
765 |
765 |
153.25 |
|
|
|
5 |
A' |
507 |
507 |
99.50 |
|
|
|
6 |
A' |
436 |
436 |
105.10 |
|
|
|
7 |
A' |
294 |
294 |
26.08 |
|
|
|
8 |
A" |
3391 |
3391 |
9.89 |
|
|
|
9 |
A" |
1078 |
1078 |
47.38 |
|
|
|
10 |
A" |
778 |
778 |
342.99 |
|
|
|
11 |
A" |
466 |
466 |
94.66 |
|
|
|
12 |
A" |
198 |
198 |
12.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6828.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6828.4 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 B2PLYP=FULL/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.300 |
0.346 |
0.000 |
O2 |
-1.042 |
0.966 |
0.000 |
O3 |
0.300 |
-0.705 |
1.277 |
O4 |
0.300 |
-0.705 |
-1.277 |
H5 |
-0.635 |
-0.998 |
1.496 |
H6 |
-0.635 |
-0.998 |
-1.496 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4790 | 1.6536 | 1.6536 | 2.2181 | 2.2181 |
O2 | 1.4790 | | 2.4951 | 2.4951 | 2.5029 | 2.5029 | O3 | 1.6536 | 2.4951 | | 2.5531 | 1.0042 | 2.9404 | O4 | 1.6536 | 2.4951 | 2.5531 | | 2.9404 | 1.0042 | H5 | 2.2181 | 2.5029 | 1.0042 | 2.9404 | | 2.9914 | H6 | 2.2181 | 2.5029 | 2.9404 | 1.0042 | 2.9914 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
110.756 |
|
S1 |
O4 |
H6 |
110.756 |
O2 |
S1 |
O3 |
105.458 |
|
O2 |
S1 |
O4 |
105.458 |
O3 |
S1 |
O4 |
101.067 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability