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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 | -1189.331219 |
Energy at 298.15K | -1189.333131 |
HF Energy | -1189.262698 |
Nuclear repulsion energy | 178.415254 |
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' |
2449 |
2332 |
46.61 |
|
|
|
2 |
A' |
800 |
761 |
4.37 |
|
|
|
3 |
A' |
401 |
382 |
0.88 |
|
|
|
4 |
A' |
280 |
267 |
31.37 |
|
|
|
5 |
A' |
152 |
145 |
0.13 |
|
|
|
6 |
A" |
2449 |
2331 |
0.09 |
|
|
|
7 |
A" |
797 |
759 |
0.69 |
|
|
|
8 |
A" |
399 |
380 |
20.65 |
|
|
|
9 |
A" |
245 |
233 |
13.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3986.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 3794.6 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 |
-0.055 |
0.958 |
0.000 |
S2 |
-0.055 |
-0.445 |
1.811 |
S3 |
-0.055 |
-0.445 |
-1.811 |
H4 |
1.314 |
-0.541 |
1.921 |
H5 |
1.314 |
-0.541 |
-1.921 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.2911 | 2.2911 | 2.7943 | 2.7943 |
S2 | 2.2911 | | 3.6225 | 1.3760 | 3.9761 | S3 | 2.2911 | 3.6225 | | 3.9761 | 1.3760 | H4 | 2.7943 | 1.3760 | 3.9761 | | 3.8416 | H5 | 2.7943 | 3.9761 | 1.3760 | 3.8416 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
96.061 |
|
S1 |
S3 |
H5 |
96.061 |
S2 |
S1 |
S3 |
104.476 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability