Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
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' |
3143 |
3022 |
4.12 |
|
|
|
2 |
A' |
1423 |
1368 |
0.04 |
|
|
|
3 |
A' |
1236 |
1189 |
51.47 |
|
|
|
4 |
A' |
760 |
731 |
106.33 |
|
|
|
5 |
A' |
621 |
597 |
32.90 |
|
|
|
6 |
A' |
231 |
222 |
0.21 |
|
|
|
7 |
A" |
3236 |
3112 |
0.63 |
|
|
|
8 |
A" |
1139 |
1095 |
0.01 |
|
|
|
9 |
A" |
848 |
815 |
3.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6317.8 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6074.6 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.169 |
|
|
|
2 |
Br |
-0.046 |
|
|
|
3 |
Cl |
-0.067 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.868 |
1.359 |
0.000 |
1.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.694 |
1.198 |
0.000 |
y |
1.198 |
-34.800 |
0.000 |
z |
0.000 |
0.000 |
-36.851 |
|
Traceless |
| x | y | z |
x |
-2.869 |
1.198 |
0.000 |
y |
1.198 |
2.973 |
0.000 |
z |
0.000 |
0.000 |
-0.104 |
|
Polar |
3z2-r2 | -0.207 |
x2-y2 | -3.895 |
xy | 1.198 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.410 |
-1.490 |
0.000 |
y |
-1.490 |
5.533 |
0.000 |
z |
0.000 |
0.000 |
3.423 |
<r2> (average value of r
2) Å
2
<r2> |
147.270 |
(<r2>)1/2 |
12.135 |