Vibrational Frequencies calculated at wB97X-D/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 |
1.13 |
|
|
|
2 |
A' |
1493 |
1493 |
1.23 |
|
|
|
3 |
A' |
1293 |
1293 |
42.76 |
|
|
|
4 |
A' |
700 |
700 |
114.85 |
|
|
|
5 |
A' |
618 |
618 |
9.46 |
|
|
|
6 |
A' |
220 |
220 |
0.61 |
|
|
|
7 |
A" |
3297 |
3297 |
0.73 |
|
|
|
8 |
A" |
1177 |
1177 |
0.04 |
|
|
|
9 |
A" |
852 |
852 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6427.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6427.1 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 wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.821 |
|
|
|
2 |
Br |
0.144 |
|
|
|
3 |
Cl |
0.026 |
|
|
|
4 |
H |
0.325 |
|
|
|
5 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.594 |
1.352 |
0.000 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.716 |
1.688 |
0.000 |
y |
1.688 |
-35.070 |
0.000 |
z |
0.000 |
0.000 |
-37.068 |
|
Traceless |
| x | y | z |
x |
-4.647 |
1.688 |
0.000 |
y |
1.688 |
3.821 |
0.000 |
z |
0.000 |
0.000 |
0.825 |
|
Polar |
3z2-r2 | 1.650 |
x2-y2 | -5.645 |
xy | 1.688 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.988 |
-1.709 |
0.000 |
y |
-1.709 |
4.629 |
0.000 |
z |
0.000 |
0.000 |
2.228 |
<r2> (average value of r
2) Å
2
<r2> |
154.017 |
(<r2>)1/2 |
12.410 |