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S2C1
Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Geometric Data calculated at HSEh1PBE/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -76.137034 |
Energy at 298.15K | -76.137101 |
HF Energy | -76.137034 |
Nuclear repulsion energy | 23.445364 |
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/STO-3G
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 |
3333 |
2944 |
13.43 |
|
|
|
2 |
A1 |
1722 |
1521 |
0.05 |
|
|
|
3 |
A1 |
1556 |
1374 |
1.55 |
|
|
|
4 |
B1 |
876 |
774 |
15.35 |
|
|
|
5 |
B2 |
3465 |
3060 |
0.07 |
|
|
|
6 |
B2 |
1096 |
968 |
2.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6023.9 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5319.7 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/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.482 |
C2 |
0.000 |
0.000 |
0.839 |
H3 |
0.000 |
0.932 |
-1.071 |
H4 |
0.000 |
-0.932 |
-1.071 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C1 | | 1.3219 | 1.1020 | 1.1020 |
C2 | 1.3219 | | 2.1256 | 2.1256 | H3 | 1.1020 | 2.1256 | | 1.8632 | H4 | 1.1020 | 2.1256 | 1.8632 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
H |
0.086 |
|
|
|
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 |
0.064 |
0.064 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.750 |
0.000 |
0.000 |
y |
0.000 |
-10.679 |
0.000 |
z |
0.000 |
0.000 |
-9.800 |
|
Traceless |
| x | y | z |
x |
-1.510 |
0.000 |
0.000 |
y |
0.000 |
0.095 |
0.000 |
z |
0.000 |
0.000 |
1.414 |
|
Polar |
3z2-r2 | 2.828 |
x2-y2 | -1.070 |
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 |
0.494 |
0.000 |
0.000 |
y |
0.000 |
1.044 |
0.000 |
z |
0.000 |
0.000 |
2.056 |
<r2> (average value of r
2) Å
2
<r2> |
16.365 |
(<r2>)1/2 |
4.045 |