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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
Geometric Data calculated at B2PLYP=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -624.400423 |
Energy at 298.15K | -624.403504 |
HF Energy | -624.223222 |
Nuclear repulsion energy | 175.126203 |
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 B2PLYP=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' |
3500 |
3500 |
33.56 |
|
|
|
2 |
A' |
1133 |
1133 |
28.18 |
|
|
|
3 |
A' |
939 |
939 |
56.22 |
|
|
|
4 |
A' |
603 |
603 |
111.29 |
|
|
|
5 |
A' |
397 |
397 |
137.32 |
|
|
|
6 |
A' |
319 |
319 |
95.93 |
|
|
|
7 |
A' |
211 |
211 |
3.84 |
|
|
|
8 |
A" |
3497 |
3497 |
47.04 |
|
|
|
9 |
A" |
1079 |
1079 |
46.58 |
|
|
|
10 |
A" |
608 |
608 |
235.34 |
|
|
|
11 |
A" |
333 |
333 |
87.01 |
|
|
|
12 |
A" |
131 |
131 |
20.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6374.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6374.3 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 B2PLYP=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.327 |
0.382 |
0.000 |
O2 |
-1.155 |
1.033 |
0.000 |
O3 |
0.327 |
-0.775 |
1.401 |
O4 |
0.327 |
-0.775 |
-1.401 |
H5 |
-0.612 |
-0.992 |
1.634 |
H6 |
-0.612 |
-0.992 |
-1.634 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.6190 | 1.8170 | 1.8170 | 2.3325 | 2.3325 |
O2 | 1.6190 | | 2.7257 | 2.7257 | 2.6584 | 2.6584 | O3 | 1.8170 | 2.7257 | | 2.8028 | 0.9920 | 3.1846 | O4 | 1.8170 | 2.7257 | 2.8028 | | 3.1846 | 0.9920 | H5 | 2.3325 | 2.6584 | 0.9920 | 3.1846 | | 3.2674 | H6 | 2.3325 | 2.6584 | 3.1846 | 0.9920 | 3.2674 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
108.684 |
|
S1 |
O4 |
H6 |
108.684 |
O2 |
S1 |
O3 |
104.836 |
|
O2 |
S1 |
O4 |
104.836 |
O3 |
S1 |
O4 |
100.933 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability