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S1C2
Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
Geometric Data calculated at MP3=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -623.933688 |
| Energy at 298.15K | -623.937588 |
| HF Energy | -623.214364 |
| Nuclear repulsion energy | 191.541592 |
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 MP3=FULL/cc-pVDZ
| 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' |
3813 |
3585 |
110.69 |
|
|
|
| 2 |
A' |
1278 |
1202 |
150.64 |
|
|
|
| 3 |
A' |
1148 |
1079 |
37.53 |
|
|
|
| 4 |
A' |
799 |
752 |
148.12 |
|
|
|
| 5 |
A' |
486 |
457 |
20.90 |
|
|
|
| 6 |
A' |
452 |
425 |
152.95 |
|
|
|
| 7 |
A' |
334 |
314 |
21.85 |
|
|
|
| 8 |
A" |
3810 |
3583 |
33.06 |
|
|
|
| 9 |
A" |
1138 |
1070 |
58.14 |
|
|
|
| 10 |
A" |
797 |
750 |
315.42 |
|
|
|
| 11 |
A" |
448 |
421 |
68.98 |
|
|
|
| 12 |
A" |
188 |
177 |
19.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7345.2 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 6906.7 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 MP3=FULL/cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.302 |
0.352 |
0.000 |
| O2 |
-1.049 |
0.951 |
0.000 |
| O3 |
0.302 |
-0.715 |
1.266 |
| O4 |
0.302 |
-0.715 |
-1.266 |
| H5 |
-0.634 |
-0.901 |
1.448 |
| H6 |
-0.634 |
-0.901 |
-1.448 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
| S1 | | 1.4776 | 1.6560 | 1.6560 | 2.1316 | 2.1316 |
O2 | 1.4776 | | 2.4907 | 2.4907 | 2.3872 | 2.3872 | O3 | 1.6560 | 2.4907 | | 2.5329 | 0.9717 | 2.8772 | O4 | 1.6560 | 2.4907 | 2.5329 | | 2.8772 | 0.9717 | H5 | 2.1316 | 2.3872 | 0.9717 | 2.8772 | | 2.8956 | H6 | 2.1316 | 2.3872 | 2.8772 | 0.9717 | 2.8956 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
O3 |
H5 |
105.443 |
|
S1 |
O4 |
H6 |
105.443 |
| O2 |
S1 |
O3 |
105.139 |
|
O2 |
S1 |
O4 |
105.139 |
| O3 |
S1 |
O4 |
99.770 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability