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 |
A' |
3094 |
2979 |
27.89 |
|
|
|
2 |
A' |
1496 |
1441 |
0.63 |
|
|
|
3 |
A' |
1380 |
1329 |
45.72 |
|
|
|
4 |
A' |
1105 |
1064 |
182.84 |
|
|
|
5 |
A' |
745 |
717 |
109.05 |
|
|
|
6 |
A' |
385 |
371 |
1.27 |
|
|
|
7 |
A" |
3173 |
3055 |
13.61 |
|
|
|
8 |
A" |
1260 |
1214 |
3.83 |
|
|
|
9 |
A" |
1010 |
972 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6823.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6571.5 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 |
-0.001 |
|
|
|
2 |
F |
-0.218 |
|
|
|
3 |
Cl |
-0.109 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.963 |
1.762 |
0.000 |
2.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.314 |
-1.450 |
0.000 |
y |
-1.450 |
-22.640 |
0.000 |
z |
0.000 |
0.000 |
-23.392 |
|
Traceless |
| x | y | z |
x |
-3.298 |
-1.450 |
0.000 |
y |
-1.450 |
2.213 |
0.000 |
z |
0.000 |
0.000 |
1.085 |
|
Polar |
3z2-r2 | 2.169 |
x2-y2 | -3.674 |
xy | -1.450 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.910 |
0.832 |
0.000 |
y |
0.832 |
4.198 |
0.000 |
z |
0.000 |
0.000 |
2.377 |
<r2> (average value of r
2) Å
2
<r2> |
65.978 |
(<r2>)1/2 |
8.123 |