Vibrational Frequencies calculated at BLYP/6-31G**
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' |
3016 |
2993 |
20.11 |
|
|
|
2 |
A' |
1474 |
1462 |
0.75 |
|
|
|
3 |
A' |
1289 |
1279 |
61.11 |
|
|
|
4 |
A' |
1069 |
1061 |
173.44 |
|
|
|
5 |
A' |
579 |
574 |
70.58 |
|
|
|
6 |
A' |
285 |
283 |
0.87 |
|
|
|
7 |
A" |
3100 |
3076 |
14.18 |
|
|
|
8 |
A" |
1212 |
1203 |
2.33 |
|
|
|
9 |
A" |
901 |
895 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6462.1 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 6412.4 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.102 |
|
|
|
2 |
F |
-0.234 |
|
|
|
3 |
Br |
-0.139 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.504 |
-0.928 |
0.000 |
1.767 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.816 |
-2.817 |
0.000 |
y |
-2.817 |
-29.016 |
0.000 |
z |
0.000 |
0.000 |
-28.978 |
|
Traceless |
| x | y | z |
x |
0.180 |
-2.817 |
0.000 |
y |
-2.817 |
-0.119 |
0.000 |
z |
0.000 |
0.000 |
-0.061 |
|
Polar |
3z2-r2 | -0.122 |
x2-y2 | 0.200 |
xy | -2.817 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.576 |
-0.421 |
0.000 |
y |
-0.421 |
5.870 |
0.000 |
z |
0.000 |
0.000 |
3.398 |
<r2> (average value of r
2) Å
2
<r2> |
94.128 |
(<r2>)1/2 |
9.702 |