Vibrational Frequencies calculated at BLYP/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' |
3032 |
3016 |
14.28 |
|
|
|
2 |
A' |
1444 |
1437 |
0.01 |
|
|
|
3 |
A' |
1291 |
1285 |
55.46 |
|
|
|
4 |
A' |
993 |
988 |
208.12 |
|
|
|
5 |
A' |
582 |
579 |
81.22 |
|
|
|
6 |
A' |
288 |
287 |
0.38 |
|
|
|
7 |
A" |
3122 |
3105 |
3.79 |
|
|
|
8 |
A" |
1196 |
1190 |
2.47 |
|
|
|
9 |
A" |
910 |
905 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6429.6 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 6395.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.008 |
|
|
|
2 |
F |
-0.236 |
|
|
|
3 |
Br |
-0.104 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.811 |
-0.572 |
0.000 |
1.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.954 |
-3.602 |
0.000 |
y |
-3.602 |
-30.744 |
0.000 |
z |
0.000 |
0.000 |
-29.847 |
|
Traceless |
| x | y | z |
x |
0.342 |
-3.602 |
0.000 |
y |
-3.602 |
-0.844 |
0.000 |
z |
0.000 |
0.000 |
0.501 |
|
Polar |
3z2-r2 | 1.003 |
x2-y2 | 0.790 |
xy | -3.602 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.416 |
-0.316 |
0.000 |
y |
-0.316 |
6.770 |
0.000 |
z |
0.000 |
0.000 |
4.134 |
<r2> (average value of r
2) Å
2
<r2> |
94.550 |
(<r2>)1/2 |
9.724 |