Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
3172 |
3053 |
9.46 |
|
|
|
2 |
A' |
1357 |
1307 |
22.63 |
|
|
|
3 |
A' |
1116 |
1074 |
218.36 |
|
|
|
4 |
A' |
736 |
709 |
49.10 |
|
|
|
5 |
A' |
460 |
442 |
1.75 |
|
|
|
6 |
A' |
281 |
270 |
0.04 |
|
|
|
7 |
A" |
1287 |
1239 |
67.18 |
|
|
|
8 |
A" |
784 |
755 |
299.08 |
|
|
|
9 |
A" |
371 |
357 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4781.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 4603.0 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.104 |
|
|
|
2 |
H |
0.300 |
|
|
|
3 |
F |
-0.172 |
|
|
|
4 |
Cl |
-0.012 |
|
|
|
5 |
Cl |
-0.012 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.245 |
0.686 |
0.000 |
1.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.232 |
-1.841 |
0.000 |
y |
-1.841 |
-35.923 |
0.000 |
z |
0.000 |
0.000 |
-37.003 |
|
Traceless |
| x | y | z |
x |
0.231 |
-1.841 |
0.000 |
y |
-1.841 |
0.694 |
0.000 |
z |
0.000 |
0.000 |
-0.925 |
|
Polar |
3z2-r2 | -1.850 |
x2-y2 | -0.309 |
xy | -1.841 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.992 |
0.151 |
0.000 |
y |
0.151 |
4.120 |
0.000 |
z |
0.000 |
0.000 |
6.560 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |