Vibrational Frequencies calculated at B3LYPultrafine/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 |
A' |
3118 |
3013 |
14.82 |
|
|
|
2 |
A' |
1482 |
1432 |
5.74 |
|
|
|
3 |
A' |
1177 |
1137 |
114.06 |
|
|
|
4 |
A' |
593 |
573 |
46.20 |
|
|
|
5 |
A" |
3272 |
3162 |
22.61 |
|
|
|
6 |
A" |
1183 |
1143 |
8.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5412.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5229.8 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.204 |
|
|
|
2 |
F |
-0.197 |
|
|
|
3 |
H |
0.200 |
|
|
|
4 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.440 |
1.315 |
0.000 |
1.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.349 |
-0.481 |
0.000 |
y |
-0.481 |
-11.355 |
0.000 |
z |
0.000 |
0.000 |
-10.510 |
|
Traceless |
| x | y | z |
x |
-1.417 |
-0.481 |
0.000 |
y |
-0.481 |
0.075 |
0.000 |
z |
0.000 |
0.000 |
1.342 |
|
Polar |
3z2-r2 | 2.685 |
x2-y2 | -0.995 |
xy | -0.481 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.266 |
-0.105 |
0.000 |
y |
-0.105 |
1.960 |
0.000 |
z |
0.000 |
0.000 |
1.801 |
<r2> (average value of r
2) Å
2
<r2> |
18.315 |
(<r2>)1/2 |
4.280 |