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S2C1
Vibrational Frequencies calculated at HSEh1PBE/6-311G**
Geometric Data calculated at HSEh1PBE/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HSEh1PBE/6-311G**
| | hartrees |
| Energy at 0K | -77.117786 |
| Energy at 298.15K | -77.117861 |
| HF Energy | -77.117786 |
| Nuclear repulsion energy | 23.649086 |
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 HSEh1PBE/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3050 |
2929 |
4.64 |
|
|
|
| 2 |
A1 |
1605 |
1541 |
3.91 |
|
|
|
| 3 |
A1 |
1393 |
1338 |
3.45 |
|
|
|
| 4 |
B1 |
808 |
776 |
15.10 |
|
|
|
| 5 |
B2 |
3125 |
3001 |
5.87 |
|
|
|
| 6 |
B2 |
987 |
948 |
4.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5484.1 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5267.0 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 HSEh1PBE/6-311G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.481 |
| C2 |
0.000 |
0.000 |
0.830 |
| H3 |
0.000 |
0.935 |
-1.047 |
| H4 |
0.000 |
-0.935 |
-1.047 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3114 | 1.0927 | 1.0927 |
C2 | 1.3114 | | 2.0973 | 2.0973 | H3 | 1.0927 | 2.0973 | | 1.8692 | H4 | 1.0927 | 2.0973 | 1.8692 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.252 |
|
|
|
| 2 |
C |
-0.043 |
|
|
|
| 3 |
H |
0.148 |
|
|
|
| 4 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.589 |
0.589 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.807 |
0.000 |
0.000 |
| y |
0.000 |
-11.935 |
0.000 |
| z |
0.000 |
0.000 |
-11.156 |
|
| Traceless |
| | x | y | z |
| x |
-2.262 |
0.000 |
0.000 |
| y |
0.000 |
0.547 |
0.000 |
| z |
0.000 |
0.000 |
1.715 |
|
| Polar |
| 3z2-r2 | 3.431 |
| x2-y2 | -1.872 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.039 |
0.000 |
0.000 |
| y |
0.000 |
2.292 |
0.000 |
| z |
0.000 |
0.000 |
4.193 |
<r2> (average value of r
2) Å
2
| <r2> |
17.148 |
| (<r2>)1/2 |
4.141 |