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S1C2
Vibrational Frequencies calculated at QCISD(T)/6-31G*
Geometric Data calculated at QCISD(T)/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/6-31G*
| hartrees |
Energy at 0K | -623.901647 |
Energy at 298.15K | -623.905416 |
HF Energy | -623.181141 |
Nuclear repulsion energy | 190.639505 |
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)/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' |
3620 |
3473 |
|
|
|
|
2 |
A' |
1267 |
1215 |
|
|
|
|
3 |
A' |
1136 |
1090 |
|
|
|
|
4 |
A' |
772 |
740 |
|
|
|
|
5 |
A' |
474 |
455 |
|
|
|
|
6 |
A' |
450 |
431 |
|
|
|
|
7 |
A' |
310 |
298 |
|
|
|
|
8 |
A" |
3619 |
3471 |
|
|
|
|
9 |
A" |
1144 |
1098 |
|
|
|
|
10 |
A" |
777 |
746 |
|
|
|
|
11 |
A" |
436 |
418 |
|
|
|
|
12 |
A" |
165 |
158 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7085.0 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 6796.7 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)/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.302 |
0.349 |
0.000 |
O2 |
-1.047 |
0.962 |
0.000 |
O3 |
0.302 |
-0.715 |
1.275 |
O4 |
0.302 |
-0.715 |
-1.275 |
H5 |
-0.638 |
-0.929 |
1.473 |
H6 |
-0.638 |
-0.929 |
-1.473 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4817 | 1.6607 | 1.6607 | 2.1649 | 2.1649 |
O2 | 1.4817 | | 2.5015 | 2.5015 | 2.4316 | 2.4316 | O3 | 1.6607 | 2.5015 | | 2.5502 | 0.9841 | 2.9121 | O4 | 1.6607 | 2.5015 | 2.5502 | | 2.9121 | 0.9841 | H5 | 2.1649 | 2.4316 | 0.9841 | 2.9121 | | 2.9456 | H6 | 2.1649 | 2.4316 | 2.9121 | 0.9841 | 2.9456 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
107.080 |
|
S1 |
O4 |
H6 |
107.080 |
O2 |
S1 |
O3 |
105.365 |
|
O2 |
S1 |
O4 |
105.365 |
O3 |
S1 |
O4 |
100.314 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability