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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
Geometric Data calculated at B2PLYP=FULL/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/3-21G
| hartrees |
Energy at 0K | -621.300477 |
Energy at 298.15K | -621.303921 |
HF Energy | -621.133737 |
Nuclear repulsion energy | 179.834490 |
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/3-21G
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' |
3342 |
3181 |
11.84 |
|
|
|
2 |
A' |
1194 |
1137 |
18.86 |
|
|
|
3 |
A' |
1001 |
953 |
37.03 |
|
|
|
4 |
A' |
646 |
615 |
88.03 |
|
|
|
5 |
A' |
468 |
445 |
129.07 |
|
|
|
6 |
A' |
330 |
314 |
81.39 |
|
|
|
7 |
A' |
223 |
213 |
12.79 |
|
|
|
8 |
A" |
3339 |
3179 |
17.39 |
|
|
|
9 |
A" |
1131 |
1077 |
52.57 |
|
|
|
10 |
A" |
676 |
644 |
208.84 |
|
|
|
11 |
A" |
423 |
403 |
87.79 |
|
|
|
12 |
A" |
183 |
174 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6477.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 6166.4 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/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.330 |
0.382 |
0.000 |
O2 |
-1.161 |
0.932 |
0.000 |
O3 |
0.330 |
-0.731 |
1.369 |
O4 |
0.330 |
-0.731 |
-1.369 |
H5 |
-0.641 |
-0.937 |
1.551 |
H6 |
-0.641 |
-0.937 |
-1.551 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.5892 | 1.7645 | 1.7645 | 2.2559 | 2.2559 |
O2 | 1.5892 | | 2.6198 | 2.6198 | 2.4835 | 2.4835 | O3 | 1.7645 | 2.6198 | | 2.7385 | 1.0096 | 3.0848 | O4 | 1.7645 | 2.6198 | 2.7385 | | 3.0848 | 1.0096 | H5 | 2.2559 | 2.4835 | 1.0096 | 3.0848 | | 3.1027 | H6 | 2.2559 | 2.4835 | 3.0848 | 1.0096 | 3.1027 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
105.570 |
|
S1 |
O4 |
H6 |
105.570 |
O2 |
S1 |
O3 |
102.606 |
|
O2 |
S1 |
O4 |
102.606 |
O3 |
S1 |
O4 |
101.791 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability