Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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' |
1851 |
1779 |
63.57 |
|
|
|
2 |
A' |
1352 |
1301 |
181.60 |
|
|
|
3 |
A' |
1232 |
1184 |
215.17 |
|
|
|
4 |
A' |
1073 |
1031 |
239.48 |
|
|
|
5 |
A' |
707 |
679 |
3.98 |
|
|
|
6 |
A' |
522 |
502 |
0.97 |
|
|
|
7 |
A' |
465 |
447 |
0.37 |
|
|
|
8 |
A' |
342 |
329 |
1.26 |
|
|
|
9 |
A' |
189 |
182 |
2.45 |
|
|
|
10 |
A" |
581 |
559 |
1.96 |
|
|
|
11 |
A" |
385 |
371 |
0.69 |
|
|
|
12 |
A" |
171 |
164 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4433.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4263.6 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.333 |
|
|
|
2 |
C |
0.060 |
|
|
|
3 |
F |
-0.114 |
|
|
|
4 |
F |
-0.111 |
|
|
|
5 |
F |
-0.127 |
|
|
|
6 |
Cl |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.278 |
-0.221 |
0.000 |
0.355 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.644 |
0.500 |
0.000 |
y |
0.500 |
-39.375 |
0.000 |
z |
0.000 |
0.000 |
-37.064 |
|
Traceless |
| x | y | z |
x |
0.575 |
0.500 |
0.000 |
y |
0.500 |
-2.021 |
0.000 |
z |
0.000 |
0.000 |
1.446 |
|
Polar |
3z2-r2 | 2.892 |
x2-y2 | 1.731 |
xy | 0.500 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.965 |
0.987 |
0.000 |
y |
0.987 |
5.719 |
0.000 |
z |
0.000 |
0.000 |
3.298 |
<r2> (average value of r
2) Å
2
<r2> |
184.234 |
(<r2>)1/2 |
13.573 |