Vibrational Frequencies calculated at B3LYP/LANL2DZ
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' |
3143 |
3022 |
24.13 |
|
|
|
2 |
A' |
1471 |
1414 |
0.12 |
|
|
|
3 |
A' |
1331 |
1280 |
45.91 |
|
|
|
4 |
A' |
994 |
955 |
173.36 |
|
|
|
5 |
A' |
590 |
567 |
67.90 |
|
|
|
6 |
A' |
284 |
273 |
0.89 |
|
|
|
7 |
A" |
3249 |
3123 |
13.19 |
|
|
|
8 |
A" |
1203 |
1156 |
3.12 |
|
|
|
9 |
A" |
926 |
890 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6595.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6339.7 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.280 |
|
|
|
2 |
F |
-0.234 |
|
|
|
3 |
Br |
-0.014 |
|
|
|
4 |
H |
0.264 |
|
|
|
5 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.342 |
-0.457 |
0.000 |
2.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.150 |
-4.220 |
0.000 |
y |
-4.220 |
-27.980 |
0.000 |
z |
0.000 |
0.000 |
-25.999 |
|
Traceless |
| x | y | z |
x |
0.839 |
-4.220 |
0.000 |
y |
-4.220 |
-1.905 |
0.000 |
z |
0.000 |
0.000 |
1.067 |
|
Polar |
3z2-r2 | 2.133 |
x2-y2 | 1.829 |
xy | -4.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.080 |
-0.675 |
0.000 |
y |
-0.675 |
5.673 |
0.000 |
z |
0.000 |
0.000 |
1.783 |
<r2> (average value of r
2) Å
2
<r2> |
77.527 |
(<r2>)1/2 |
8.805 |