Vibrational Frequencies calculated at BLYP/6-311G**
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 |
3080 |
3068 |
4.49 |
80.18 |
0.27 |
0.42 |
2 |
A |
1285 |
1280 |
16.68 |
6.80 |
0.74 |
0.85 |
3 |
A |
1169 |
1164 |
77.29 |
3.51 |
0.66 |
0.79 |
4 |
A |
1033 |
1029 |
209.07 |
0.89 |
0.52 |
0.68 |
5 |
A |
681 |
678 |
226.70 |
4.52 |
0.44 |
0.61 |
6 |
A |
601 |
599 |
97.01 |
10.06 |
0.19 |
0.32 |
7 |
A |
397 |
395 |
1.54 |
6.42 |
0.28 |
0.44 |
8 |
A |
288 |
287 |
2.23 |
4.43 |
0.53 |
0.69 |
9 |
A |
207 |
206 |
0.15 |
7.69 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 4370.4 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 4353.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.025 |
|
|
|
2 |
Br |
0.002 |
|
|
|
3 |
Cl |
-0.024 |
|
|
|
4 |
F |
-0.152 |
|
|
|
5 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.046 |
0.113 |
1.322 |
1.328 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.399 |
0.291 |
1.143 |
y |
0.291 |
-43.302 |
1.296 |
z |
1.143 |
1.296 |
-40.779 |
|
Traceless |
| x | y | z |
x |
-0.358 |
0.291 |
1.143 |
y |
0.291 |
-1.713 |
1.296 |
z |
1.143 |
1.296 |
2.071 |
|
Polar |
3z2-r2 | 4.143 |
x2-y2 | 0.903 |
xy | 0.291 |
xz | 1.143 |
yz | 1.296 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.541 |
-0.363 |
0.065 |
y |
-0.363 |
5.003 |
0.391 |
z |
0.065 |
0.391 |
3.798 |
<r2> (average value of r
2) Å
2
<r2> |
188.238 |
(<r2>)1/2 |
13.720 |