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S1C2
Vibrational Frequencies calculated at MP4=FULL/6-31G*
Geometric Data calculated at MP4=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4=FULL/6-31G*
| | hartrees |
| Energy at 0K | -623.924694 |
| Energy at 298.15K | -623.928439 |
| HF Energy | -623.180785 |
| Nuclear repulsion energy | 190.471415 |
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 MP4=FULL/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' |
3617 |
3478 |
|
|
|
|
| 2 |
A' |
1267 |
1218 |
|
|
|
|
| 3 |
A' |
1140 |
1096 |
|
|
|
|
| 4 |
A' |
765 |
736 |
|
|
|
|
| 5 |
A' |
473 |
454 |
|
|
|
|
| 6 |
A' |
445 |
428 |
|
|
|
|
| 7 |
A' |
308 |
296 |
|
|
|
|
| 8 |
A" |
3615 |
3476 |
|
|
|
|
| 9 |
A" |
1133 |
1090 |
|
|
|
|
| 10 |
A" |
769 |
739 |
|
|
|
|
| 11 |
A" |
433 |
417 |
|
|
|
|
| 12 |
A" |
160 |
154 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7062.1 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6790.9 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 MP4=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.302 |
0.350 |
0.000 |
| O2 |
-1.047 |
0.967 |
0.000 |
| O3 |
0.302 |
-0.717 |
1.275 |
| O4 |
0.302 |
-0.717 |
-1.275 |
| H5 |
-0.639 |
-0.933 |
1.471 |
| H6 |
-0.639 |
-0.933 |
-1.471 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4830 | 1.6621 | 1.6621 | 2.1664 | 2.1664 |
O2 | 1.4830 | | 2.5057 | 2.5057 | 2.4373 | 2.4373 | O3 | 1.6621 | 2.5057 | | 2.5500 | 0.9845 | 2.9109 | O4 | 1.6621 | 2.5057 | 2.5500 | | 2.9109 | 0.9845 | H5 | 2.1664 | 2.4373 | 0.9845 | 2.9109 | | 2.9428 | H6 | 2.1664 | 2.4373 | 2.9109 | 0.9845 | 2.9428 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
107.087 |
|
S1 |
O4 |
H6 |
107.087 |
| O2 |
S1 |
O3 |
105.491 |
|
O2 |
S1 |
O4 |
105.491 |
| O3 |
S1 |
O4 |
100.189 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability