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 |
3165 |
3048 |
2.01 |
|
|
|
2 |
A |
1333 |
1283 |
15.78 |
|
|
|
3 |
A |
1199 |
1155 |
96.81 |
|
|
|
4 |
A |
1105 |
1064 |
219.93 |
|
|
|
5 |
A |
758 |
730 |
228.09 |
|
|
|
6 |
A |
582 |
561 |
57.28 |
|
|
|
7 |
A |
418 |
403 |
0.56 |
|
|
|
8 |
A |
269 |
259 |
0.25 |
|
|
|
9 |
A |
192 |
185 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4510.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4343.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.099 |
|
|
|
2 |
H |
0.218 |
|
|
|
3 |
F |
-0.171 |
|
|
|
4 |
Cl |
-0.012 |
|
|
|
5 |
I |
0.065 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.157 |
-0.047 |
1.274 |
1.285 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.242 |
0.329 |
1.990 |
y |
0.329 |
-53.347 |
1.380 |
z |
1.990 |
1.380 |
-50.678 |
|
Traceless |
| x | y | z |
x |
0.770 |
0.329 |
1.990 |
y |
0.329 |
-2.386 |
1.380 |
z |
1.990 |
1.380 |
1.616 |
|
Polar |
3z2-r2 | 3.232 |
x2-y2 | 2.104 |
xy | 0.329 |
xz | 1.990 |
yz | 1.380 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.237 |
-0.404 |
0.137 |
y |
-0.404 |
5.940 |
0.351 |
z |
0.137 |
0.351 |
4.843 |
<r2> (average value of r
2) Å
2
<r2> |
233.430 |
(<r2>)1/2 |
15.278 |