Vibrational Frequencies calculated at B3PW91/aug-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' |
1849 |
1783 |
169.54 |
|
|
|
2 |
A' |
1397 |
1348 |
210.79 |
|
|
|
3 |
A' |
1332 |
1285 |
221.96 |
|
|
|
4 |
A' |
1211 |
1168 |
169.34 |
|
|
|
5 |
A' |
1192 |
1150 |
158.32 |
|
|
|
6 |
A' |
1029 |
993 |
302.05 |
|
|
|
7 |
A' |
758 |
731 |
10.32 |
|
|
|
8 |
A' |
649 |
626 |
15.03 |
|
|
|
9 |
A' |
592 |
571 |
0.21 |
|
|
|
10 |
A' |
502 |
485 |
3.34 |
|
|
|
11 |
A' |
366 |
353 |
0.43 |
|
|
|
12 |
A' |
358 |
345 |
1.10 |
|
|
|
13 |
A' |
253 |
244 |
0.83 |
|
|
|
14 |
A' |
170 |
164 |
1.22 |
|
|
|
15 |
A" |
1144 |
1104 |
293.84 |
|
|
|
16 |
A" |
664 |
640 |
1.67 |
|
|
|
17 |
A" |
566 |
546 |
0.66 |
|
|
|
18 |
A" |
456 |
439 |
2.31 |
|
|
|
19 |
A" |
244 |
236 |
0.69 |
|
|
|
20 |
A" |
124 |
120 |
0.32 |
|
|
|
21 |
A" |
32 |
31 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7444.2 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 7180.6 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 B3PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.005 |
|
|
|
2 |
C |
0.243 |
|
|
|
3 |
C |
1.415 |
|
|
|
4 |
F |
-0.411 |
|
|
|
5 |
F |
-0.419 |
|
|
|
6 |
F |
-0.536 |
|
|
|
7 |
F |
-0.450 |
|
|
|
8 |
F |
-0.423 |
|
|
|
9 |
F |
-0.423 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.199 |
1.067 |
0.000 |
1.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.695 |
0.145 |
0.000 |
y |
0.145 |
-47.875 |
0.000 |
z |
0.000 |
0.000 |
-45.960 |
|
Traceless |
| x | y | z |
x |
-1.777 |
0.145 |
0.000 |
y |
0.145 |
-0.547 |
0.000 |
z |
0.000 |
0.000 |
2.325 |
|
Polar |
3z2-r2 | 4.650 |
x2-y2 | -0.820 |
xy | 0.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.258 |
0.355 |
0.000 |
y |
0.355 |
8.022 |
0.000 |
z |
0.000 |
0.000 |
4.940 |
<r2> (average value of r
2) Å
2
<r2> |
296.909 |
(<r2>)1/2 |
17.231 |