Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
2723 |
2698 |
108.44 |
|
|
|
2 |
A1 |
1164 |
1153 |
60.94 |
|
|
|
3 |
A1 |
524 |
519 |
16.07 |
|
|
|
4 |
B1 |
929 |
921 |
47.48 |
|
|
|
5 |
B2 |
1507 |
1493 |
222.12 |
|
|
|
6 |
B2 |
1150 |
1139 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3998.1 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3961.8 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.461 |
|
|
|
2 |
H |
-0.037 |
|
|
|
3 |
F |
-0.212 |
|
|
|
4 |
F |
-0.212 |
|
|
|
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 |
0.722 |
0.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.378 |
0.000 |
0.000 |
y |
0.000 |
-17.876 |
0.000 |
z |
0.000 |
0.000 |
-15.910 |
|
Traceless |
| x | y | z |
x |
2.515 |
0.000 |
0.000 |
y |
0.000 |
-2.732 |
0.000 |
z |
0.000 |
0.000 |
0.217 |
|
Polar |
3z2-r2 | 0.433 |
x2-y2 | 3.498 |
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 |
1.134 |
0.000 |
0.000 |
y |
0.000 |
1.992 |
0.000 |
z |
0.000 |
0.000 |
1.754 |
<r2> (average value of r
2) Å
2
<r2> |
38.893 |
(<r2>)1/2 |
6.236 |