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S1C2
Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Geometric Data calculated at CCSD=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -623.899999 |
Energy at 298.15K | -623.903857 |
HF Energy | -623.183878 |
Nuclear repulsion energy | 192.070240 |
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 CCSD=FULL/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' |
3669 |
3485 |
103.37 |
|
|
|
2 |
A' |
1293 |
1228 |
157.85 |
|
|
|
3 |
A' |
1161 |
1103 |
35.14 |
|
|
|
4 |
A' |
810 |
769 |
159.87 |
|
|
|
5 |
A' |
488 |
463 |
19.65 |
|
|
|
6 |
A' |
463 |
440 |
172.55 |
|
|
|
7 |
A' |
325 |
309 |
25.35 |
|
|
|
8 |
A" |
3666 |
3482 |
35.18 |
|
|
|
9 |
A" |
1158 |
1100 |
80.05 |
|
|
|
10 |
A" |
812 |
771 |
336.11 |
|
|
|
11 |
A" |
450 |
428 |
79.60 |
|
|
|
12 |
A" |
168 |
160 |
26.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7231.6 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 6868.6 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 CCSD=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.300 |
0.347 |
0.000 |
O2 |
-1.043 |
0.952 |
0.000 |
O3 |
0.300 |
-0.708 |
1.263 |
O4 |
0.300 |
-0.708 |
-1.263 |
H5 |
-0.634 |
-0.921 |
1.472 |
H6 |
-0.634 |
-0.921 |
-1.472 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4730 | 1.6462 | 1.6462 | 2.1562 | 2.1562 |
O2 | 1.4730 | | 2.4811 | 2.4811 | 2.4169 | 2.4169 | O3 | 1.6462 | 2.4811 | | 2.5263 | 0.9811 | 2.8981 | O4 | 1.6462 | 2.4811 | 2.5263 | | 2.8981 | 0.9811 | H5 | 2.1562 | 2.4169 | 0.9811 | 2.8981 | | 2.9437 | H6 | 2.1562 | 2.4169 | 2.8981 | 0.9811 | 2.9437 | |
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