Vibrational Frequencies calculated at PBE1PBE/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' |
2000 |
1900 |
209.37 |
|
|
|
2 |
A' |
1388 |
1319 |
74.88 |
|
|
|
3 |
A' |
1319 |
1253 |
311.76 |
|
|
|
4 |
A' |
1156 |
1098 |
266.62 |
|
|
|
5 |
A' |
827 |
786 |
4.89 |
|
|
|
6 |
A' |
696 |
662 |
48.22 |
|
|
|
7 |
A' |
595 |
565 |
1.60 |
|
|
|
8 |
A' |
424 |
403 |
1.91 |
|
|
|
9 |
A' |
386 |
367 |
0.08 |
|
|
|
10 |
A' |
221 |
210 |
3.47 |
|
|
|
11 |
A" |
1265 |
1202 |
270.22 |
|
|
|
12 |
A" |
768 |
730 |
13.45 |
|
|
|
13 |
A" |
513 |
488 |
7.63 |
|
|
|
14 |
A" |
229 |
218 |
5.32 |
|
|
|
15 |
A" |
35 |
33 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5910.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5617.0 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.781 |
|
|
|
2 |
C |
0.535 |
|
|
|
3 |
O |
-0.356 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
F |
-0.248 |
|
|
|
6 |
F |
-0.248 |
|
|
|
7 |
F |
-0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.753 |
0.406 |
0.000 |
0.856 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.856 |
-1.462 |
0.000 |
y |
-1.462 |
-36.880 |
0.000 |
z |
0.000 |
0.000 |
-34.005 |
|
Traceless |
| x | y | z |
x |
-2.414 |
-1.462 |
0.000 |
y |
-1.462 |
-0.949 |
0.000 |
z |
0.000 |
0.000 |
3.363 |
|
Polar |
3z2-r2 | 6.726 |
x2-y2 | -0.977 |
xy | -1.462 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.153 |
0.226 |
0.000 |
y |
0.226 |
3.556 |
0.000 |
z |
0.000 |
0.000 |
2.854 |
<r2> (average value of r
2) Å
2
<r2> |
161.695 |
(<r2>)1/2 |
12.716 |