Vibrational Frequencies calculated at PBEPBE/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 |
2324 |
2123 |
0.20 |
|
|
|
2 |
A1 |
1116 |
1019 |
8.78 |
|
|
|
3 |
A1 |
768 |
702 |
10.49 |
|
|
|
4 |
E |
2550 |
2330 |
0.00 |
|
|
|
4 |
E |
2550 |
2330 |
0.00 |
|
|
|
5 |
E |
1153 |
1053 |
3.17 |
|
|
|
5 |
E |
1153 |
1053 |
3.17 |
|
|
|
6 |
E |
790 |
722 |
0.01 |
|
|
|
6 |
E |
790 |
722 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6597.1 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 6027.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
Cl |
-0.146 |
|
|
|
3 |
H |
0.116 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.116 |
|
|
|
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 |
-2.126 |
2.126 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.267 |
0.000 |
0.000 |
y |
0.000 |
-18.267 |
0.000 |
z |
0.000 |
0.000 |
-17.124 |
|
Traceless |
| x | y | z |
x |
-0.572 |
0.000 |
0.000 |
y |
0.000 |
-0.572 |
0.000 |
z |
0.000 |
0.000 |
1.143 |
|
Polar |
3z2-r2 | 2.287 |
x2-y2 | 0.000 |
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 |
0.861 |
0.000 |
0.000 |
y |
0.000 |
0.861 |
0.000 |
z |
0.000 |
0.000 |
2.333 |
<r2> (average value of r
2) Å
2
<r2> |
37.194 |
(<r2>)1/2 |
6.099 |