Vibrational Frequencies calculated at B1B95/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3167 |
3030 |
34.26 |
|
|
|
2 |
A' |
1164 |
1114 |
68.82 |
|
|
|
3 |
A' |
949 |
908 |
11.61 |
|
|
|
4 |
A' |
516 |
494 |
6.49 |
|
|
|
5 |
A" |
1403 |
1342 |
74.40 |
|
|
|
6 |
A" |
1236 |
1183 |
113.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4217.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4035.0 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.342 |
|
|
|
2 |
H |
0.210 |
|
|
|
3 |
F |
-0.276 |
|
|
|
4 |
F |
-0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.778 |
1.283 |
0.000 |
1.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.920 |
-0.902 |
0.000 |
y |
-0.902 |
-14.241 |
0.000 |
z |
0.000 |
0.000 |
-17.377 |
|
Traceless |
| x | y | z |
x |
0.889 |
-0.902 |
0.000 |
y |
-0.902 |
1.907 |
0.000 |
z |
0.000 |
0.000 |
-2.796 |
|
Polar |
3z2-r2 | -5.592 |
x2-y2 | -0.679 |
xy | -0.902 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.952 |
-0.283 |
0.000 |
y |
-0.283 |
1.462 |
0.000 |
z |
0.000 |
0.000 |
1.803 |
<r2> (average value of r
2) Å
2
<r2> |
37.385 |
(<r2>)1/2 |
6.114 |