Vibrational Frequencies calculated at wB97X-D/CEP-121G*
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 |
3154 |
3154 |
0.47 |
|
|
|
2 |
A |
1424 |
1424 |
8.26 |
|
|
|
3 |
A |
1308 |
1308 |
16.00 |
|
|
|
4 |
A |
1132 |
1132 |
199.94 |
|
|
|
5 |
A |
1075 |
1075 |
106.92 |
|
|
|
6 |
A |
841 |
841 |
103.00 |
|
|
|
7 |
A |
458 |
458 |
1.40 |
|
|
|
8 |
A |
306 |
306 |
1.42 |
|
|
|
9 |
A |
161 |
161 |
0.71 |
|
|
|
10 |
A |
69 |
69 |
0.75 |
|
|
|
11 |
B |
3164 |
3164 |
19.78 |
|
|
|
12 |
B |
1355 |
1355 |
6.93 |
|
|
|
13 |
B |
1246 |
1246 |
33.82 |
|
|
|
14 |
B |
1095 |
1095 |
31.90 |
|
|
|
15 |
B |
833 |
833 |
112.42 |
|
|
|
16 |
B |
429 |
429 |
13.84 |
|
|
|
17 |
B |
385 |
385 |
7.77 |
|
|
|
18 |
B |
330 |
330 |
12.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9381.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9381.1 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.084 |
|
|
|
2 |
C |
0.084 |
|
|
|
3 |
H |
0.223 |
|
|
|
4 |
H |
0.223 |
|
|
|
5 |
F |
-0.226 |
|
|
|
6 |
F |
-0.226 |
|
|
|
7 |
Cl |
-0.081 |
|
|
|
8 |
Cl |
-0.081 |
|
|
|
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 |
-0.420 |
0.420 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.912 |
-2.512 |
0.000 |
y |
-2.512 |
-48.674 |
0.000 |
z |
0.000 |
0.000 |
-48.785 |
|
Traceless |
| x | y | z |
x |
5.817 |
-2.512 |
0.000 |
y |
-2.512 |
-2.826 |
0.000 |
z |
0.000 |
0.000 |
-2.991 |
|
Polar |
3z2-r2 | -5.982 |
x2-y2 | 5.762 |
xy | -2.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.518 |
0.695 |
0.000 |
y |
0.695 |
6.976 |
0.000 |
z |
0.000 |
0.000 |
7.530 |
<r2> (average value of r
2) Å
2
<r2> |
152.583 |
(<r2>)1/2 |
12.352 |