Vibrational Frequencies calculated at B2PLYP/3-21G
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' |
3204 |
3204 |
2.33 |
|
|
|
2 |
A' |
1501 |
1501 |
0.42 |
|
|
|
3 |
A' |
1277 |
1277 |
54.06 |
|
|
|
4 |
A' |
655 |
655 |
117.51 |
|
|
|
5 |
A' |
589 |
589 |
9.20 |
|
|
|
6 |
A' |
212 |
212 |
0.59 |
|
|
|
7 |
A" |
3299 |
3299 |
0.08 |
|
|
|
8 |
A" |
1159 |
1159 |
0.04 |
|
|
|
9 |
A" |
842 |
842 |
5.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6368.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6368.8 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.727 |
|
|
|
2 |
Br |
0.132 |
|
|
|
3 |
Cl |
0.000 |
|
|
|
4 |
H |
0.297 |
|
|
|
5 |
H |
0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.630 |
1.257 |
0.000 |
2.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.899 |
1.617 |
0.000 |
y |
1.617 |
-35.329 |
0.000 |
z |
0.000 |
0.000 |
-37.354 |
|
Traceless |
| x | y | z |
x |
-4.557 |
1.617 |
0.000 |
y |
1.617 |
3.797 |
0.000 |
z |
0.000 |
0.000 |
0.760 |
|
Polar |
3z2-r2 | 1.519 |
x2-y2 | -5.569 |
xy | 1.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.195 |
-1.773 |
0.000 |
y |
-1.773 |
4.651 |
0.000 |
z |
0.000 |
0.000 |
2.220 |
<r2> (average value of r
2) Å
2
<r2> |
157.094 |
(<r2>)1/2 |
12.534 |