Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
3177 |
3048 |
6.10 |
|
|
|
2 |
A' |
1346 |
1292 |
12.50 |
|
|
|
3 |
A' |
1106 |
1061 |
131.62 |
|
|
|
4 |
A' |
707 |
679 |
49.34 |
|
|
|
5 |
A' |
427 |
409 |
3.37 |
|
|
|
6 |
A' |
275 |
264 |
0.40 |
|
|
|
7 |
A" |
1299 |
1246 |
45.37 |
|
|
|
8 |
A" |
714 |
685 |
279.63 |
|
|
|
9 |
A" |
339 |
326 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4695.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4504.8 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
H |
0.307 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
Cl |
0.031 |
|
|
|
5 |
Cl |
0.031 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.342 |
0.735 |
0.000 |
1.530 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.878 |
-2.023 |
0.000 |
y |
-2.023 |
-35.706 |
0.000 |
z |
0.000 |
0.000 |
-36.804 |
|
Traceless |
| x | y | z |
x |
0.377 |
-2.023 |
0.000 |
y |
-2.023 |
0.635 |
0.000 |
z |
0.000 |
0.000 |
-1.012 |
|
Polar |
3z2-r2 | -2.024 |
x2-y2 | -0.173 |
xy | -2.023 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.912 |
0.201 |
0.000 |
y |
0.201 |
3.883 |
0.000 |
z |
0.000 |
0.000 |
6.060 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |