Vibrational Frequencies calculated at B3LYP/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' |
3248 |
3124 |
0.46 |
|
|
|
2 |
A' |
1215 |
1169 |
23.89 |
|
|
|
3 |
A' |
660 |
635 |
156.19 |
|
|
|
4 |
A' |
532 |
512 |
9.65 |
|
|
|
5 |
A' |
264 |
254 |
0.17 |
|
|
|
6 |
A' |
161 |
155 |
0.01 |
|
|
|
7 |
A" |
1173 |
1128 |
39.42 |
|
|
|
8 |
A" |
605 |
582 |
147.42 |
|
|
|
9 |
A" |
189 |
182 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4023.2 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 3870.4 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.704 |
|
|
|
2 |
H |
0.299 |
|
|
|
3 |
Cl |
0.100 |
|
|
|
4 |
Br |
0.153 |
|
|
|
5 |
Br |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.397 |
0.303 |
0.000 |
1.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-55.211 |
-2.016 |
0.000 |
y |
-2.016 |
-55.411 |
0.000 |
z |
0.000 |
0.000 |
-55.210 |
|
Traceless |
| x | y | z |
x |
0.099 |
-2.016 |
0.000 |
y |
-2.016 |
-0.200 |
0.000 |
z |
0.000 |
0.000 |
0.101 |
|
Polar |
3z2-r2 | 0.202 |
x2-y2 | 0.199 |
xy | -2.016 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.406 |
1.893 |
0.000 |
y |
1.893 |
6.611 |
0.000 |
z |
0.000 |
0.000 |
8.851 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |