Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3202 |
3083 |
4.17 |
|
|
|
2 |
A1 |
1792 |
1725 |
309.61 |
|
|
|
3 |
A1 |
1414 |
1362 |
2.57 |
|
|
|
4 |
A1 |
947 |
912 |
78.66 |
|
|
|
5 |
A1 |
554 |
533 |
4.77 |
|
|
|
6 |
A2 |
724 |
697 |
0.00 |
|
|
|
7 |
B1 |
812 |
782 |
92.80 |
|
|
|
8 |
B1 |
642 |
618 |
0.65 |
|
|
|
9 |
B2 |
3304 |
3180 |
0.03 |
|
|
|
10 |
B2 |
1330 |
1280 |
252.53 |
|
|
|
11 |
B2 |
968 |
932 |
18.51 |
|
|
|
12 |
B2 |
439 |
423 |
0.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8064.2 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 7763.4 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.595 |
|
|
|
2 |
C |
0.459 |
|
|
|
3 |
H |
0.250 |
|
|
|
4 |
H |
0.250 |
|
|
|
5 |
F |
-0.181 |
|
|
|
6 |
F |
-0.181 |
|
|
|
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 |
1.172 |
1.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.405 |
0.000 |
0.000 |
y |
0.000 |
-21.774 |
0.000 |
z |
0.000 |
0.000 |
-20.355 |
|
Traceless |
| x | y | z |
x |
-1.340 |
0.000 |
0.000 |
y |
0.000 |
-0.393 |
0.000 |
z |
0.000 |
0.000 |
1.734 |
|
Polar |
3z2-r2 | 3.468 |
x2-y2 | -0.631 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
63.696 |
(<r2>)1/2 |
7.981 |