Vibrational Frequencies calculated at ROHF/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' |
3389 |
2896 |
1.22 |
|
|
|
2 |
A' |
1350 |
1154 |
33.79 |
|
|
|
3 |
A' |
846 |
723 |
117.13 |
|
|
|
4 |
A' |
611 |
522 |
7.00 |
|
|
|
5 |
A' |
304 |
260 |
0.16 |
|
|
|
6 |
A' |
187 |
160 |
0.03 |
|
|
|
7 |
A" |
1298 |
1109 |
52.10 |
|
|
|
8 |
A" |
742 |
634 |
108.74 |
|
|
|
9 |
A" |
223 |
190 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4475.2 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 3824.5 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 ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.220 |
|
|
|
2 |
H |
0.250 |
|
|
|
3 |
Cl |
0.047 |
|
|
|
4 |
Br |
-0.039 |
|
|
|
5 |
Br |
-0.039 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.060 |
0.487 |
0.000 |
1.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-55.026 |
-1.477 |
0.000 |
y |
-1.477 |
-54.786 |
0.000 |
z |
0.000 |
0.000 |
-55.033 |
|
Traceless |
| x | y | z |
x |
-0.116 |
-1.477 |
0.000 |
y |
-1.477 |
0.243 |
0.000 |
z |
0.000 |
0.000 |
-0.127 |
|
Polar |
3z2-r2 | -0.253 |
x2-y2 | -0.240 |
xy | -1.477 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |