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S2C1
Vibrational Frequencies calculated at PBE1PBE/6-31G
Geometric Data calculated at PBE1PBE/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBE1PBE/6-31G
| | hartrees |
| Energy at 0K | -77.075237 |
| Energy at 298.15K | -77.075339 |
| HF Energy | -77.075237 |
| Nuclear repulsion energy | 23.488259 |
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 PBE1PBE/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 |
A1 |
3096 |
2960 |
2.65 |
|
|
|
| 2 |
A1 |
1609 |
1538 |
2.37 |
|
|
|
| 3 |
A1 |
1452 |
1388 |
3.33 |
|
|
|
| 4 |
B1 |
869 |
830 |
32.03 |
|
|
|
| 5 |
B2 |
3176 |
3036 |
10.46 |
|
|
|
| 6 |
B2 |
1039 |
993 |
7.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5619.9 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 5372.1 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 PBE1PBE/6-31G
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.486 |
| C2 |
0.000 |
0.000 |
0.839 |
| H3 |
0.000 |
0.930 |
-1.058 |
| H4 |
0.000 |
-0.930 |
-1.058 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3243 | 1.0925 | 1.0925 |
C2 | 1.3243 | | 2.1128 | 2.1128 | H3 | 1.0925 | 2.1128 | | 1.8607 | H4 | 1.0925 | 2.1128 | 1.8607 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.406 |
|
|
|
| 2 |
C |
0.030 |
|
|
|
| 3 |
H |
0.188 |
|
|
|
| 4 |
H |
0.188 |
|
|
|
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 |
-0.550 |
0.550 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.533 |
0.000 |
0.000 |
| y |
0.000 |
-11.726 |
0.000 |
| z |
0.000 |
0.000 |
-11.019 |
|
| Traceless |
| | x | y | z |
| x |
-2.161 |
0.000 |
0.000 |
| y |
0.000 |
0.550 |
0.000 |
| z |
0.000 |
0.000 |
1.611 |
|
| Polar |
| 3z2-r2 | 3.222 |
| x2-y2 | -1.808 |
| 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 |
1.415 |
0.000 |
0.000 |
| y |
0.000 |
2.016 |
0.000 |
| z |
0.000 |
0.000 |
3.874 |
<r2> (average value of r
2) Å
2
| <r2> |
17.159 |
| (<r2>)1/2 |
4.142 |