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S1C2
Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -624.060361 |
Energy at 298.15K | -624.063933 |
HF Energy | -623.247638 |
Nuclear repulsion energy | 187.726389 |
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 QCISD(T)/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' |
3685 |
3603 |
|
|
|
|
2 |
A' |
1206 |
1179 |
|
|
|
|
3 |
A' |
1065 |
1041 |
|
|
|
|
4 |
A' |
723 |
707 |
|
|
|
|
5 |
A' |
440 |
431 |
|
|
|
|
6 |
A' |
387 |
379 |
|
|
|
|
7 |
A' |
312 |
305 |
|
|
|
|
8 |
A" |
3683 |
3601 |
|
|
|
|
9 |
A" |
1115 |
1090 |
|
|
|
|
10 |
A" |
724 |
708 |
|
|
|
|
11 |
A" |
402 |
393 |
|
|
|
|
12 |
A" |
129 |
126 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6934.6 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 6780.7 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 QCISD(T)/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.306 |
0.354 |
0.000 |
O2 |
-1.067 |
0.978 |
0.000 |
O3 |
0.306 |
-0.732 |
1.294 |
O4 |
0.306 |
-0.732 |
-1.294 |
H5 |
-0.634 |
-0.892 |
1.507 |
H6 |
-0.634 |
-0.892 |
-1.507 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.5086 | 1.6895 | 1.6895 | 2.1700 | 2.1700 |
O2 | 1.5086 | | 2.5469 | 2.5469 | 2.4406 | 2.4406 | O3 | 1.6895 | 2.5469 | | 2.5889 | 0.9777 | 2.9597 | O4 | 1.6895 | 2.5469 | 2.5889 | | 2.9597 | 0.9777 | H5 | 2.1700 | 2.4406 | 0.9777 | 2.9597 | | 3.0144 | H6 | 2.1700 | 2.4406 | 2.9597 | 0.9777 | 3.0144 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
105.778 |
|
S1 |
O4 |
H6 |
105.778 |
O2 |
S1 |
O3 |
105.427 |
|
O2 |
S1 |
O4 |
105.427 |
O3 |
S1 |
O4 |
100.017 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability