Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVDZ
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' |
1792 |
1782 |
47.65 |
13.32 |
0.36 |
0.53 |
2 |
A' |
1310 |
1302 |
170.20 |
0.13 |
0.41 |
0.58 |
3 |
A' |
1193 |
1186 |
212.23 |
0.35 |
0.27 |
0.43 |
4 |
A' |
1027 |
1021 |
230.00 |
3.88 |
0.18 |
0.31 |
5 |
A' |
677 |
673 |
4.41 |
8.74 |
0.12 |
0.21 |
6 |
A' |
498 |
496 |
0.82 |
1.64 |
0.71 |
0.83 |
7 |
A' |
445 |
443 |
0.24 |
2.93 |
0.38 |
0.55 |
8 |
A' |
326 |
324 |
0.99 |
2.92 |
0.63 |
0.78 |
9 |
A' |
179 |
178 |
2.50 |
0.65 |
0.65 |
0.79 |
10 |
A" |
521 |
518 |
1.75 |
11.75 |
0.75 |
0.86 |
11 |
A" |
368 |
366 |
0.18 |
0.42 |
0.75 |
0.86 |
12 |
A" |
163 |
162 |
0.04 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4249.5 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 4224.9 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.292 |
|
|
|
2 |
C |
-0.009 |
|
|
|
3 |
F |
-0.093 |
|
|
|
4 |
F |
-0.086 |
|
|
|
5 |
F |
-0.098 |
|
|
|
6 |
Cl |
-0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.120 |
-0.235 |
0.000 |
0.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.205 |
0.281 |
0.000 |
y |
0.281 |
-38.706 |
0.000 |
z |
0.000 |
0.000 |
-37.101 |
|
Traceless |
| x | y | z |
x |
0.698 |
0.281 |
0.000 |
y |
0.281 |
-1.553 |
0.000 |
z |
0.000 |
0.000 |
0.855 |
|
Polar |
3z2-r2 | 1.710 |
x2-y2 | 1.501 |
xy | 0.281 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.574 |
0.953 |
0.000 |
y |
0.953 |
5.138 |
0.000 |
z |
0.000 |
0.000 |
2.415 |
<r2> (average value of r
2) Å
2
<r2> |
187.828 |
(<r2>)1/2 |
13.705 |