Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1987 |
1898 |
394.11 |
|
|
|
2 |
A' |
1177 |
1124 |
428.26 |
|
|
|
3 |
A' |
781 |
745 |
96.65 |
|
|
|
4 |
A' |
505 |
482 |
0.50 |
|
|
|
5 |
A' |
413 |
394 |
1.09 |
|
|
|
6 |
A" |
677 |
646 |
20.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2770.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2644.9 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.476 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
Cl |
0.050 |
|
|
|
4 |
F |
-0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.638 |
-0.944 |
0.000 |
1.140 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.934 |
1.452 |
0.000 |
y |
1.452 |
-28.519 |
0.000 |
z |
0.000 |
0.000 |
-26.364 |
|
Traceless |
| x | y | z |
x |
-1.492 |
1.452 |
0.000 |
y |
1.452 |
-0.870 |
0.000 |
z |
0.000 |
0.000 |
2.362 |
|
Polar |
3z2-r2 | 4.724 |
x2-y2 | -0.415 |
xy | 1.452 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.037 |
-0.058 |
0.000 |
y |
-0.058 |
4.832 |
0.000 |
z |
0.000 |
0.000 |
1.902 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |