Jump to
S1C2
Vibrational Frequencies calculated at QCISD/3-21G
Geometric Data calculated at QCISD/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G
| hartrees |
Energy at 0K | -620.367464 |
Energy at 298.15K | -620.370957 |
HF Energy | -619.901609 |
Nuclear repulsion energy | 179.917397 |
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/3-21G
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' |
3347 |
3243 |
11.05 |
|
|
|
2 |
A' |
1214 |
1177 |
8.51 |
|
|
|
3 |
A' |
920 |
892 |
30.02 |
|
|
|
4 |
A' |
654 |
633 |
60.85 |
|
|
|
5 |
A' |
474 |
460 |
148.18 |
|
|
|
6 |
A' |
337 |
327 |
74.85 |
|
|
|
7 |
A' |
232 |
225 |
19.36 |
|
|
|
8 |
A" |
3344 |
3241 |
15.52 |
|
|
|
9 |
A" |
1164 |
1128 |
49.59 |
|
|
|
10 |
A" |
706 |
684 |
159.54 |
|
|
|
11 |
A" |
428 |
415 |
106.57 |
|
|
|
12 |
A" |
190 |
185 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6505.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6305.0 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/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.337 |
0.387 |
0.000 |
O2 |
-1.188 |
0.904 |
0.000 |
O3 |
0.337 |
-0.725 |
1.359 |
O4 |
0.337 |
-0.725 |
-1.359 |
H5 |
-0.635 |
-0.916 |
1.551 |
H6 |
-0.635 |
-0.916 |
-1.551 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.6099 | 1.7559 | 1.7559 | 2.2468 | 2.2468 |
O2 | 1.6099 | | 2.6124 | 2.6124 | 2.4541 | 2.4541 | O3 | 1.7559 | 2.6124 | | 2.7174 | 1.0090 | 3.0738 | O4 | 1.7559 | 2.6124 | 2.7174 | | 3.0738 | 1.0090 | H5 | 2.2468 | 2.4541 | 1.0090 | 3.0738 | | 3.1022 | H6 | 2.2468 | 2.4541 | 3.0738 | 1.0090 | 3.1022 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
105.502 |
|
S1 |
O4 |
H6 |
105.502 |
O2 |
S1 |
O3 |
101.729 |
|
O2 |
S1 |
O4 |
101.729 |
O3 |
S1 |
O4 |
101.392 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability