Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3107 |
2996 |
21.46 |
|
|
|
2 |
A' |
1499 |
1445 |
0.03 |
|
|
|
3 |
A' |
1381 |
1332 |
46.62 |
|
|
|
4 |
A' |
1063 |
1025 |
192.68 |
|
|
|
5 |
A' |
736 |
710 |
109.87 |
|
|
|
6 |
A' |
376 |
363 |
1.38 |
|
|
|
7 |
A" |
3190 |
3076 |
7.01 |
|
|
|
8 |
A" |
1249 |
1205 |
2.98 |
|
|
|
9 |
A" |
1009 |
973 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6805.3 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 6561.7 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.106 |
|
|
|
2 |
F |
-0.257 |
|
|
|
3 |
Cl |
-0.010 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.141 |
1.698 |
0.000 |
2.046 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.074 |
-1.594 |
0.000 |
y |
-1.594 |
-22.671 |
0.000 |
z |
0.000 |
0.000 |
-23.580 |
|
Traceless |
| x | y | z |
x |
-3.949 |
-1.594 |
0.000 |
y |
-1.594 |
2.657 |
0.000 |
z |
0.000 |
0.000 |
1.292 |
|
Polar |
3z2-r2 | 2.584 |
x2-y2 | -4.404 |
xy | -1.594 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.634 |
0.734 |
0.000 |
y |
0.734 |
4.509 |
0.000 |
z |
0.000 |
0.000 |
3.050 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |