Vibrational Frequencies calculated at B97D3/6-31G*
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 |
1188 |
1164 |
140.41 |
|
|
|
2 |
A |
1180 |
1157 |
125.91 |
|
|
|
3 |
A |
1119 |
1097 |
184.71 |
|
|
|
4 |
A |
992 |
972 |
80.73 |
|
|
|
5 |
A |
831 |
815 |
182.53 |
|
|
|
6 |
A |
749 |
735 |
348.11 |
|
|
|
7 |
A |
630 |
618 |
14.22 |
|
|
|
8 |
A |
513 |
503 |
3.71 |
|
|
|
9 |
A |
433 |
425 |
3.60 |
|
|
|
10 |
A |
409 |
401 |
0.60 |
|
|
|
11 |
A |
372 |
364 |
1.09 |
|
|
|
12 |
A |
339 |
332 |
0.15 |
|
|
|
13 |
A |
304 |
298 |
0.83 |
|
|
|
14 |
A |
280 |
275 |
0.24 |
|
|
|
15 |
A |
236 |
231 |
0.10 |
|
|
|
16 |
A |
196 |
192 |
0.87 |
|
|
|
17 |
A |
161 |
158 |
0.80 |
|
|
|
18 |
A |
69 |
68 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5000.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4902.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.038 |
|
|
|
2 |
C |
0.450 |
|
|
|
3 |
F |
-0.195 |
|
|
|
4 |
Cl |
0.045 |
|
|
|
5 |
Cl |
0.058 |
|
|
|
6 |
Cl |
0.019 |
|
|
|
7 |
F |
-0.204 |
|
|
|
8 |
F |
-0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.052 |
0.063 |
-0.085 |
0.118 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.167 |
-0.688 |
-0.457 |
y |
-0.688 |
-61.941 |
-0.093 |
z |
-0.457 |
-0.093 |
-63.198 |
|
Traceless |
| x | y | z |
x |
0.402 |
-0.688 |
-0.457 |
y |
-0.688 |
0.742 |
-0.093 |
z |
-0.457 |
-0.093 |
-1.144 |
|
Polar |
3z2-r2 | -2.288 |
x2-y2 | -0.227 |
xy | -0.688 |
xz | -0.457 |
yz | -0.093 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.544 |
-1.461 |
-0.785 |
y |
-1.461 |
8.633 |
-0.276 |
z |
-0.785 |
-0.276 |
5.992 |
<r2> (average value of r
2) Å
2
<r2> |
372.734 |
(<r2>)1/2 |
19.306 |