Vibrational Frequencies calculated at BLYP/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' |
3179 |
3153 |
6.99 |
|
|
|
| 2 |
A' |
1765 |
1750 |
56.51 |
|
|
|
| 3 |
A' |
1337 |
1326 |
79.83 |
|
|
|
| 4 |
A' |
1238 |
1228 |
180.10 |
|
|
|
| 5 |
A' |
1140 |
1131 |
132.12 |
|
|
|
| 6 |
A' |
903 |
896 |
50.82 |
|
|
|
| 7 |
A' |
595 |
590 |
2.54 |
|
|
|
| 8 |
A' |
461 |
458 |
1.39 |
|
|
|
| 9 |
A' |
220 |
218 |
3.60 |
|
|
|
| 10 |
A" |
723 |
718 |
25.19 |
|
|
|
| 11 |
A" |
512 |
508 |
1.33 |
|
|
|
| 12 |
A" |
292 |
289 |
2.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6182.4 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 6132.3 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 BLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.468 |
|
|
|
| 2 |
C |
0.046 |
|
|
|
| 3 |
F |
-0.206 |
|
|
|
| 4 |
F |
-0.215 |
|
|
|
| 5 |
F |
-0.236 |
|
|
|
| 6 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.048 |
0.195 |
0.000 |
1.066 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.912 |
0.849 |
0.000 |
| y |
0.849 |
-27.774 |
0.000 |
| z |
0.000 |
0.000 |
-25.284 |
|
| Traceless |
| | x | y | z |
| x |
2.617 |
0.849 |
0.000 |
| y |
0.849 |
-3.176 |
0.000 |
| z |
0.000 |
0.000 |
0.559 |
|
| Polar |
| 3z2-r2 | 1.118 |
| x2-y2 | 3.862 |
| xy | 0.849 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.669 |
0.562 |
0.000 |
| y |
0.562 |
4.563 |
0.000 |
| z |
0.000 |
0.000 |
1.837 |
<r2> (average value of r
2) Å
2
| <r2> |
105.539 |
| (<r2>)1/2 |
10.273 |