Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
1823 |
1764 |
169.20 |
|
|
|
2 |
A' |
1376 |
1332 |
227.06 |
|
|
|
3 |
A' |
1316 |
1273 |
206.93 |
|
|
|
4 |
A' |
1206 |
1167 |
146.64 |
|
|
|
5 |
A' |
1183 |
1144 |
184.57 |
|
|
|
6 |
A' |
1033 |
999 |
311.71 |
|
|
|
7 |
A' |
763 |
739 |
11.20 |
|
|
|
8 |
A' |
655 |
633 |
13.82 |
|
|
|
9 |
A' |
598 |
578 |
0.15 |
|
|
|
10 |
A' |
509 |
493 |
3.07 |
|
|
|
11 |
A' |
369 |
357 |
0.26 |
|
|
|
12 |
A' |
360 |
349 |
1.21 |
|
|
|
13 |
A' |
258 |
250 |
0.92 |
|
|
|
14 |
A' |
172 |
167 |
1.26 |
|
|
|
15 |
A" |
1135 |
1098 |
296.51 |
|
|
|
16 |
A" |
672 |
650 |
1.14 |
|
|
|
17 |
A" |
570 |
551 |
0.75 |
|
|
|
18 |
A" |
461 |
446 |
2.52 |
|
|
|
19 |
A" |
247 |
239 |
0.76 |
|
|
|
20 |
A" |
127 |
123 |
0.33 |
|
|
|
21 |
A" |
39 |
37 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7435.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 7193.7 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.431 |
|
|
|
2 |
C |
0.327 |
|
|
|
3 |
C |
1.199 |
|
|
|
4 |
F |
-0.219 |
|
|
|
5 |
F |
-0.283 |
|
|
|
6 |
F |
-0.422 |
|
|
|
7 |
F |
-0.335 |
|
|
|
8 |
F |
-0.349 |
|
|
|
9 |
F |
-0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.202 |
1.066 |
0.000 |
1.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.127 |
0.122 |
0.000 |
y |
0.122 |
-48.293 |
0.000 |
z |
0.000 |
0.000 |
-46.148 |
|
Traceless |
| x | y | z |
x |
-1.906 |
0.122 |
0.000 |
y |
0.122 |
-0.656 |
0.000 |
z |
0.000 |
0.000 |
2.562 |
|
Polar |
3z2-r2 | 5.124 |
x2-y2 | -0.833 |
xy | 0.122 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.361 |
0.351 |
0.000 |
y |
0.351 |
8.127 |
0.000 |
z |
0.000 |
0.000 |
5.070 |
<r2> (average value of r
2) Å
2
<r2> |
296.179 |
(<r2>)1/2 |
17.210 |