Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3059 |
2934 |
47.41 |
|
|
|
2 |
A1 |
1597 |
1533 |
2.22 |
|
|
|
3 |
A1 |
1093 |
1049 |
72.83 |
|
|
|
4 |
A1 |
496 |
476 |
6.30 |
|
|
|
5 |
A2 |
1275 |
1224 |
0.00 |
|
|
|
6 |
B1 |
3111 |
2984 |
82.35 |
|
|
|
7 |
B1 |
1167 |
1120 |
14.21 |
|
|
|
8 |
B2 |
1507 |
1446 |
32.63 |
|
|
|
9 |
B2 |
1138 |
1092 |
139.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7221.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6928.0 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.190 |
|
|
|
2 |
H |
0.204 |
|
|
|
3 |
H |
0.204 |
|
|
|
4 |
F |
-0.299 |
|
|
|
5 |
F |
-0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.989 |
1.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.927 |
0.000 |
0.000 |
y |
0.000 |
-18.675 |
0.000 |
z |
0.000 |
0.000 |
-14.702 |
|
Traceless |
| x | y | z |
x |
1.761 |
0.000 |
0.000 |
y |
0.000 |
-3.860 |
0.000 |
z |
0.000 |
0.000 |
2.099 |
|
Polar |
3z2-r2 | 4.198 |
x2-y2 | 3.748 |
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 |
1.569 |
0.000 |
0.000 |
y |
0.000 |
1.730 |
0.000 |
z |
0.000 |
0.000 |
1.600 |
<r2> (average value of r
2) Å
2
<r2> |
40.518 |
(<r2>)1/2 |
6.365 |