Jump to
S1C2
Vibrational Frequencies calculated at QCISD/6-31G**
Geometric Data calculated at QCISD/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G**
| | hartrees |
| Energy at 0K | -623.906158 |
| Energy at 298.15K | -623.909991 |
| HF Energy | -623.196555 |
| Nuclear repulsion energy | 191.722595 |
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/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' |
3799 |
3576 |
97.57 |
|
|
|
| 2 |
A' |
1266 |
1192 |
140.60 |
|
|
|
| 3 |
A' |
1140 |
1073 |
32.24 |
|
|
|
| 4 |
A' |
797 |
750 |
158.82 |
|
|
|
| 5 |
A' |
481 |
453 |
20.17 |
|
|
|
| 6 |
A' |
455 |
429 |
160.94 |
|
|
|
| 7 |
A' |
320 |
301 |
25.54 |
|
|
|
| 8 |
A" |
3796 |
3574 |
34.52 |
|
|
|
| 9 |
A" |
1134 |
1068 |
71.52 |
|
|
|
| 10 |
A" |
799 |
752 |
331.09 |
|
|
|
| 11 |
A" |
444 |
418 |
76.62 |
|
|
|
| 12 |
A" |
170 |
160 |
22.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7300.4 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6872.6 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/6-31G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.301 |
0.349 |
0.000 |
| O2 |
-1.046 |
0.955 |
0.000 |
| O3 |
0.301 |
-0.711 |
1.265 |
| O4 |
0.301 |
-0.711 |
-1.265 |
| H5 |
-0.626 |
-0.923 |
1.467 |
| H6 |
-0.626 |
-0.923 |
-1.467 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4770 | 1.6505 | 1.6505 | 2.1517 | 2.1517 |
O2 | 1.4770 | | 2.4883 | 2.4883 | 2.4201 | 2.4201 | O3 | 1.6505 | 2.4883 | | 2.5309 | 0.9722 | 2.8937 | O4 | 1.6505 | 2.4883 | 2.5309 | | 2.8937 | 0.9722 | H5 | 2.1517 | 2.4201 | 0.9722 | 2.8937 | | 2.9350 | H6 | 2.1517 | 2.4201 | 2.8937 | 0.9722 | 2.9350 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.410 |
|
S1 |
O4 |
H6 |
107.410 |
| O2 |
S1 |
O3 |
105.290 |
|
O2 |
S1 |
O4 |
105.290 |
| O3 |
S1 |
O4 |
100.117 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability