Vibrational Frequencies calculated at B3PW91/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2013 |
1929 |
424.37 |
|
|
|
| 2 |
A1 |
989 |
948 |
47.70 |
|
|
|
| 3 |
A1 |
576 |
552 |
4.89 |
|
|
|
| 4 |
B1 |
773 |
740 |
33.73 |
|
|
|
| 5 |
B2 |
1302 |
1248 |
402.88 |
|
|
|
| 6 |
B2 |
617 |
591 |
8.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3134.6 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3004.2 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 B3PW91/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.373 |
|
|
|
| 2 |
C |
0.783 |
|
|
|
| 3 |
F |
-0.205 |
|
|
|
| 4 |
F |
-0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-1.183 |
1.183 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.262 |
0.000 |
0.000 |
| y |
0.000 |
-20.302 |
0.000 |
| z |
0.000 |
0.000 |
-22.474 |
|
| Traceless |
| | x | y | z |
| x |
3.126 |
0.000 |
0.000 |
| y |
0.000 |
0.066 |
0.000 |
| z |
0.000 |
0.000 |
-3.193 |
|
| Polar |
| 3z2-r2 | -6.385 |
| x2-y2 | 2.040 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.300 |
0.000 |
0.000 |
| y |
0.000 |
1.986 |
0.000 |
| z |
0.000 |
0.000 |
2.645 |
<r2> (average value of r
2) Å
2
| <r2> |
54.449 |
| (<r2>)1/2 |
7.379 |