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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -624.695890 |
| Energy at 298.15K | -624.699625 |
| HF Energy | -624.453455 |
| Nuclear repulsion energy | 189.310502 |
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/cc-pVDZ
| 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' |
3680 |
3528 |
92.57 |
|
|
|
| 2 |
A' |
1221 |
1170 |
114.87 |
|
|
|
| 3 |
A' |
1096 |
1051 |
28.35 |
|
|
|
| 4 |
A' |
743 |
712 |
139.22 |
|
|
|
| 5 |
A' |
458 |
439 |
24.76 |
|
|
|
| 6 |
A' |
425 |
407 |
133.47 |
|
|
|
| 7 |
A' |
313 |
300 |
13.08 |
|
|
|
| 8 |
A" |
3678 |
3525 |
32.12 |
|
|
|
| 9 |
A" |
1087 |
1042 |
50.38 |
|
|
|
| 10 |
A" |
742 |
711 |
310.92 |
|
|
|
| 11 |
A" |
426 |
408 |
57.20 |
|
|
|
| 12 |
A" |
177 |
170 |
16.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7022.6 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6731.2 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/cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.304 |
0.352 |
0.000 |
| O2 |
-1.055 |
0.968 |
0.000 |
| O3 |
0.304 |
-0.723 |
1.287 |
| O4 |
0.304 |
-0.723 |
-1.287 |
| H5 |
-0.640 |
-0.901 |
1.470 |
| H6 |
-0.640 |
-0.901 |
-1.470 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4920 | 1.6769 | 1.6769 | 2.1502 | 2.1502 |
O2 | 1.4920 | | 2.5224 | 2.5224 | 2.4138 | 2.4138 | O3 | 1.6769 | 2.5224 | | 2.5743 | 0.9782 | 2.9202 | O4 | 1.6769 | 2.5224 | 2.5743 | | 2.9202 | 0.9782 | H5 | 2.1502 | 2.4138 | 0.9782 | 2.9202 | | 2.9408 | H6 | 2.1502 | 2.4138 | 2.9202 | 0.9782 | 2.9408 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
105.090 |
|
S1 |
O4 |
H6 |
105.090 |
| O2 |
S1 |
O3 |
105.348 |
|
O2 |
S1 |
O4 |
105.348 |
| O3 |
S1 |
O4 |
100.271 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability