Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
1297 |
1246 |
328.35 |
|
|
|
2 |
A' |
1220 |
1171 |
345.75 |
|
|
|
3 |
A' |
1022 |
981 |
31.86 |
|
|
|
4 |
A' |
890 |
855 |
4.13 |
|
|
|
5 |
A' |
677 |
650 |
12.34 |
|
|
|
6 |
A' |
574 |
551 |
3.70 |
|
|
|
7 |
A' |
431 |
414 |
0.59 |
|
|
|
8 |
A' |
255 |
245 |
1.23 |
|
|
|
9 |
A" |
1253 |
1203 |
396.83 |
|
|
|
10 |
A" |
596 |
573 |
4.48 |
|
|
|
11 |
A" |
421 |
404 |
0.00 |
|
|
|
12 |
A" |
130 |
125 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4383.0 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4208.1 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.138 |
|
|
|
2 |
O |
-0.171 |
|
|
|
3 |
F |
-0.061 |
|
|
|
4 |
F |
-0.307 |
|
|
|
5 |
F |
-0.299 |
|
|
|
6 |
F |
-0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.295 |
0.227 |
0.000 |
0.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.222 |
0.068 |
0.000 |
y |
0.068 |
-30.805 |
0.000 |
z |
0.000 |
0.000 |
-31.040 |
|
Traceless |
| x | y | z |
x |
-0.300 |
0.068 |
0.000 |
y |
0.068 |
0.326 |
0.000 |
z |
0.000 |
0.000 |
-0.026 |
|
Polar |
3z2-r2 | -0.052 |
x2-y2 | -0.417 |
xy | 0.068 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.641 |
0.563 |
0.000 |
y |
0.563 |
3.817 |
0.000 |
z |
0.000 |
0.000 |
3.020 |
<r2> (average value of r
2) Å
2
<r2> |
120.226 |
(<r2>)1/2 |
10.965 |