Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1600 |
1537 |
0.00 |
|
|
|
2 |
A1 |
737 |
708 |
0.00 |
|
|
|
3 |
A1 |
390 |
374 |
0.00 |
|
|
|
4 |
B1 |
151 |
145 |
0.00 |
|
|
|
5 |
B2 |
2151 |
2065 |
931.24 |
|
|
|
6 |
B2 |
1059 |
1017 |
504.49 |
|
|
|
7 |
B2 |
574 |
551 |
18.56 |
|
|
|
8 |
E |
1281 |
1230 |
276.19 |
|
|
|
8 |
E |
1281 |
1230 |
276.19 |
|
|
|
9 |
E |
628 |
603 |
27.68 |
|
|
|
9 |
E |
628 |
603 |
27.68 |
|
|
|
10 |
E |
550 |
529 |
0.72 |
|
|
|
10 |
E |
550 |
529 |
0.72 |
|
|
|
11 |
E |
86 |
83 |
0.04 |
|
|
|
11 |
E |
86 |
83 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5875.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 5642.6 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.095 |
|
|
|
2 |
C |
0.385 |
|
|
|
3 |
C |
0.385 |
|
|
|
4 |
F |
-0.216 |
|
|
|
5 |
F |
-0.216 |
|
|
|
6 |
F |
-0.216 |
|
|
|
7 |
F |
-0.216 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.008 |
0.000 |
0.000 |
y |
0.000 |
-35.008 |
0.000 |
z |
0.000 |
0.000 |
-36.631 |
|
Traceless |
| x | y | z |
x |
0.812 |
0.000 |
0.000 |
y |
0.000 |
0.812 |
0.000 |
z |
0.000 |
0.000 |
-1.624 |
|
Polar |
3z2-r2 | -3.247 |
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 |
3.015 |
0.000 |
0.000 |
y |
0.000 |
3.015 |
0.000 |
z |
0.000 |
0.000 |
8.550 |
<r2> (average value of r
2) Å
2
<r2> |
238.055 |
(<r2>)1/2 |
15.429 |