Vibrational Frequencies calculated at B97D3/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' |
1215 |
1198 |
142.32 |
|
|
|
2 |
A' |
1173 |
1156 |
272.10 |
|
|
|
3 |
A' |
1067 |
1052 |
128.07 |
|
|
|
4 |
A' |
889 |
877 |
116.86 |
|
|
|
5 |
A' |
709 |
699 |
41.23 |
|
|
|
6 |
A' |
568 |
560 |
2.26 |
|
|
|
7 |
A' |
481 |
475 |
2.50 |
|
|
|
8 |
A' |
380 |
374 |
0.15 |
|
|
|
9 |
A' |
300 |
296 |
0.63 |
|
|
|
10 |
A' |
257 |
253 |
0.27 |
|
|
|
11 |
A' |
194 |
191 |
0.73 |
|
|
|
12 |
A" |
1152 |
1136 |
201.74 |
|
|
|
13 |
A" |
811 |
800 |
262.51 |
|
|
|
14 |
A" |
535 |
527 |
10.21 |
|
|
|
15 |
A" |
375 |
369 |
1.91 |
|
|
|
16 |
A" |
320 |
315 |
1.49 |
|
|
|
17 |
A" |
175 |
173 |
0.77 |
|
|
|
18 |
A" |
73 |
72 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5336.5 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 5261.8 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.170 |
|
|
|
2 |
C |
0.468 |
|
|
|
3 |
F |
-0.120 |
|
|
|
4 |
Cl |
-0.062 |
|
|
|
5 |
Cl |
-0.062 |
|
|
|
6 |
F |
-0.130 |
|
|
|
7 |
F |
-0.132 |
|
|
|
8 |
F |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.073 |
-0.373 |
0.000 |
0.380 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.524 |
0.246 |
0.000 |
y |
0.246 |
-55.549 |
0.000 |
z |
0.000 |
0.000 |
-54.643 |
|
Traceless |
| x | y | z |
x |
-1.428 |
0.246 |
0.000 |
y |
0.246 |
0.035 |
0.000 |
z |
0.000 |
0.000 |
1.393 |
|
Polar |
3z2-r2 | 2.787 |
x2-y2 | -0.976 |
xy | 0.246 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.147 |
0.259 |
0.000 |
y |
0.259 |
7.377 |
0.000 |
z |
0.000 |
0.000 |
8.969 |
<r2> (average value of r
2) Å
2
<r2> |
306.106 |
(<r2>)1/2 |
17.496 |