Vibrational Frequencies calculated at B3LYP/TZVP
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' |
1260 |
1217 |
149.39 |
|
|
|
2 |
A' |
1215 |
1173 |
277.02 |
|
|
|
3 |
A' |
1105 |
1067 |
153.16 |
|
|
|
4 |
A' |
925 |
893 |
124.36 |
|
|
|
5 |
A' |
731 |
705 |
43.97 |
|
|
|
6 |
A' |
586 |
565 |
3.22 |
|
|
|
7 |
A' |
497 |
479 |
2.70 |
|
|
|
8 |
A' |
393 |
380 |
0.04 |
|
|
|
9 |
A' |
308 |
298 |
0.66 |
|
|
|
10 |
A' |
263 |
254 |
0.41 |
|
|
|
11 |
A' |
198 |
191 |
1.20 |
|
|
|
12 |
A" |
1198 |
1156 |
207.55 |
|
|
|
13 |
A" |
865 |
835 |
262.85 |
|
|
|
14 |
A" |
552 |
533 |
9.43 |
|
|
|
15 |
A" |
390 |
376 |
0.28 |
|
|
|
16 |
A" |
328 |
317 |
1.47 |
|
|
|
17 |
A" |
179 |
173 |
1.14 |
|
|
|
18 |
A" |
71 |
69 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5530.9 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5339.5 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.074 |
|
|
|
2 |
C |
0.411 |
|
|
|
3 |
F |
-0.116 |
|
|
|
4 |
Cl |
0.012 |
|
|
|
5 |
Cl |
0.012 |
|
|
|
6 |
F |
-0.129 |
|
|
|
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 |
|
-0.199 |
-0.664 |
0.000 |
0.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.386 |
0.257 |
0.000 |
y |
0.257 |
-56.727 |
0.000 |
z |
0.000 |
0.000 |
-55.509 |
|
Traceless |
| x | y | z |
x |
-2.268 |
0.257 |
0.000 |
y |
0.257 |
0.220 |
0.000 |
z |
0.000 |
0.000 |
2.048 |
|
Polar |
3z2-r2 | 4.095 |
x2-y2 | -1.659 |
xy | 0.257 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.760 |
0.318 |
0.000 |
y |
0.318 |
6.817 |
0.000 |
z |
0.000 |
0.000 |
8.533 |
<r2> (average value of r
2) Å
2
<r2> |
306.096 |
(<r2>)1/2 |
17.496 |