Vibrational Frequencies calculated at wB97X-D/CEP-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 |
A' |
1860 |
1860 |
32.59 |
20.42 |
0.39 |
0.56 |
2 |
A' |
1278 |
1278 |
133.34 |
1.61 |
0.63 |
0.78 |
3 |
A' |
1172 |
1172 |
185.35 |
0.71 |
0.29 |
0.45 |
4 |
A' |
1013 |
1013 |
223.74 |
2.35 |
0.11 |
0.20 |
5 |
A' |
656 |
656 |
4.30 |
15.48 |
0.14 |
0.25 |
6 |
A' |
482 |
482 |
1.67 |
3.58 |
0.75 |
0.86 |
7 |
A' |
433 |
433 |
1.68 |
4.73 |
0.39 |
0.56 |
8 |
A' |
321 |
321 |
1.61 |
4.39 |
0.66 |
0.80 |
9 |
A' |
182 |
182 |
4.73 |
1.08 |
0.68 |
0.81 |
10 |
A" |
521 |
521 |
4.30 |
21.37 |
0.75 |
0.86 |
11 |
A" |
358 |
358 |
3.42 |
0.89 |
0.75 |
0.86 |
12 |
A" |
161 |
161 |
0.09 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4217.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4217.8 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 wB97X-D/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.299 |
|
|
|
2 |
C |
-0.066 |
|
|
|
3 |
F |
-0.116 |
|
|
|
4 |
F |
-0.113 |
|
|
|
5 |
F |
-0.112 |
|
|
|
6 |
Cl |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.738 |
-0.116 |
0.000 |
0.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.671 |
0.480 |
0.000 |
y |
0.480 |
-42.099 |
0.000 |
z |
0.000 |
0.000 |
-36.902 |
|
Traceless |
| x | y | z |
x |
-0.170 |
0.480 |
0.000 |
y |
0.480 |
-3.813 |
0.000 |
z |
0.000 |
0.000 |
3.982 |
|
Polar |
3z2-r2 | 7.965 |
x2-y2 | 2.428 |
xy | 0.480 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.667 |
1.038 |
0.000 |
y |
1.038 |
5.015 |
0.000 |
z |
0.000 |
0.000 |
1.798 |
<r2> (average value of r
2) Å
2
<r2> |
136.398 |
(<r2>)1/2 |
11.679 |