Jump to
S1C2
Vibrational Frequencies calculated at MP2/STO-3G
Geometric Data calculated at MP2/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/STO-3G
| | hartrees |
| Energy at 0K | -615.840064 |
| Energy at 298.15K | -615.843411 |
| HF Energy | -615.660847 |
| Nuclear repulsion energy | 180.811182 |
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 MP2/STO-3G
| 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' |
3692 |
3219 |
70.71 |
|
|
|
| 2 |
A' |
1410 |
1229 |
7.53 |
|
|
|
| 3 |
A' |
1062 |
926 |
63.97 |
|
|
|
| 4 |
A' |
676 |
589 |
67.35 |
|
|
|
| 5 |
A' |
455 |
396 |
49.96 |
|
|
|
| 6 |
A' |
344 |
300 |
13.94 |
|
|
|
| 7 |
A' |
247 |
215 |
6.46 |
|
|
|
| 8 |
A" |
3688 |
3216 |
0.95 |
|
|
|
| 9 |
A" |
1376 |
1200 |
9.77 |
|
|
|
| 10 |
A" |
679 |
592 |
96.13 |
|
|
|
| 11 |
A" |
432 |
377 |
33.44 |
|
|
|
| 12 |
A" |
244 |
213 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7152.1 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6235.9 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 MP2/STO-3G
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.341 |
0.464 |
0.000 |
| O2 |
-1.194 |
0.810 |
0.000 |
| O3 |
0.341 |
-0.766 |
1.307 |
| O4 |
0.341 |
-0.766 |
-1.307 |
| H5 |
-0.683 |
-0.816 |
1.431 |
| H6 |
-0.683 |
-0.816 |
-1.431 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.5739 | 1.7946 | 1.7946 | 2.1759 | 2.1759 |
O2 | 1.5739 | | 2.5592 | 2.5592 | 2.2251 | 2.2251 | O3 | 1.7946 | 2.5592 | | 2.6137 | 1.0333 | 2.9238 | O4 | 1.7946 | 2.5592 | 2.6137 | | 2.9238 | 1.0333 | H5 | 2.1759 | 2.2251 | 1.0333 | 2.9238 | | 2.8622 | H6 | 2.1759 | 2.2251 | 2.9238 | 1.0333 | 2.8622 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
96.910 |
|
S1 |
O4 |
H6 |
96.910 |
| O2 |
S1 |
O3 |
98.670 |
|
O2 |
S1 |
O4 |
98.670 |
| O3 |
S1 |
O4 |
93.472 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability