Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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' |
3052 |
3018 |
2.90 |
|
|
|
2 |
A' |
1392 |
1377 |
0.09 |
|
|
|
3 |
A' |
1196 |
1183 |
42.92 |
|
|
|
4 |
A' |
705 |
697 |
101.35 |
|
|
|
5 |
A' |
586 |
579 |
41.40 |
|
|
|
6 |
A' |
217 |
214 |
0.16 |
|
|
|
7 |
A" |
3132 |
3097 |
1.10 |
|
|
|
8 |
A" |
1104 |
1091 |
0.00 |
|
|
|
9 |
A" |
826 |
817 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6104.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 6036.5 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.289 |
|
|
|
2 |
Br |
0.011 |
|
|
|
3 |
Cl |
-0.146 |
|
|
|
4 |
H |
0.212 |
|
|
|
5 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.766 |
1.315 |
0.000 |
1.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.308 |
1.257 |
0.000 |
y |
1.257 |
-35.519 |
0.000 |
z |
0.000 |
0.000 |
-37.510 |
|
Traceless |
| x | y | z |
x |
-2.794 |
1.257 |
0.000 |
y |
1.257 |
2.891 |
0.000 |
z |
0.000 |
0.000 |
-0.097 |
|
Polar |
3z2-r2 | -0.193 |
x2-y2 | -3.790 |
xy | 1.257 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.178 |
-1.580 |
0.000 |
y |
-1.580 |
8.089 |
0.000 |
z |
0.000 |
0.000 |
6.321 |
<r2> (average value of r
2) Å
2
<r2> |
149.569 |
(<r2>)1/2 |
12.230 |