Vibrational Frequencies calculated at B3LYPultrafine/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' |
3211 |
3076 |
0.22 |
|
|
|
2 |
A' |
1204 |
1153 |
41.67 |
|
|
|
3 |
A' |
702 |
673 |
132.84 |
|
|
|
4 |
A' |
594 |
569 |
33.91 |
|
|
|
5 |
A' |
329 |
316 |
0.25 |
|
|
|
6 |
A' |
221 |
211 |
0.02 |
|
|
|
7 |
A" |
1265 |
1211 |
26.57 |
|
|
|
8 |
A" |
741 |
710 |
167.99 |
|
|
|
9 |
A" |
216 |
207 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4241.0 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4062.9 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.339 |
|
|
|
2 |
H |
0.272 |
|
|
|
3 |
Br |
-0.022 |
|
|
|
4 |
Cl |
0.045 |
|
|
|
5 |
Cl |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.909 |
0.740 |
0.000 |
1.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.082 |
-0.362 |
0.000 |
y |
-0.362 |
-49.365 |
0.000 |
z |
0.000 |
0.000 |
-49.953 |
|
Traceless |
| x | y | z |
x |
2.577 |
-0.362 |
0.000 |
y |
-0.362 |
-0.847 |
0.000 |
z |
0.000 |
0.000 |
-1.730 |
|
Polar |
3z2-r2 | -3.460 |
x2-y2 | 2.283 |
xy | -0.362 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.846 |
1.795 |
0.000 |
y |
1.795 |
7.301 |
0.000 |
z |
0.000 |
0.000 |
7.664 |
<r2> (average value of r
2) Å
2
<r2> |
237.721 |
(<r2>)1/2 |
15.418 |