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S1C2
Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4=FULL/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -624.083277 |
| Energy at 298.15K | -624.086817 |
| HF Energy | -623.246767 |
| Nuclear repulsion energy | 187.381578 |
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 MP4=FULL/aug-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' |
3665 |
3574 |
|
|
|
|
| 2 |
A' |
1200 |
1170 |
|
|
|
|
| 3 |
A' |
1072 |
1046 |
|
|
|
|
| 4 |
A' |
707 |
689 |
|
|
|
|
| 5 |
A' |
436 |
426 |
|
|
|
|
| 6 |
A' |
383 |
374 |
|
|
|
|
| 7 |
A' |
308 |
301 |
|
|
|
|
| 8 |
A" |
3664 |
3573 |
|
|
|
|
| 9 |
A" |
1097 |
1070 |
|
|
|
|
| 10 |
A" |
707 |
689 |
|
|
|
|
| 11 |
A" |
398 |
388 |
|
|
|
|
| 12 |
A" |
128 |
125 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6882.4 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 6711.7 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 MP4=FULL/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.306 |
0.354 |
0.000 |
| O2 |
-1.065 |
0.986 |
0.000 |
| O3 |
0.306 |
-0.735 |
1.297 |
| O4 |
0.306 |
-0.735 |
-1.297 |
| H5 |
-0.636 |
-0.900 |
1.503 |
| H6 |
-0.636 |
-0.900 |
-1.503 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.5094 | 1.6935 | 1.6935 | 2.1728 | 2.1728 |
O2 | 1.5094 | | 2.5541 | 2.5541 | 2.4501 | 2.4501 | O3 | 1.6935 | 2.5541 | | 2.5941 | 0.9787 | 2.9592 | O4 | 1.6935 | 2.5541 | 2.5941 | | 2.9592 | 0.9787 | H5 | 2.1728 | 2.4501 | 0.9787 | 2.9592 | | 3.0065 | H6 | 2.1728 | 2.4501 | 2.9592 | 0.9787 | 3.0065 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
105.669 |
|
S1 |
O4 |
H6 |
105.669 |
| O2 |
S1 |
O3 |
105.627 |
|
O2 |
S1 |
O4 |
105.627 |
| O3 |
S1 |
O4 |
99.968 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability