Vibrational Frequencies calculated at BLYP/TZVP
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' |
3062 |
3054 |
5.01 |
|
|
|
2 |
A' |
1408 |
1404 |
0.28 |
|
|
|
3 |
A' |
1212 |
1209 |
66.06 |
|
|
|
4 |
A' |
658 |
657 |
108.58 |
|
|
|
5 |
A' |
543 |
542 |
61.72 |
|
|
|
6 |
A' |
210 |
210 |
0.20 |
|
|
|
7 |
A" |
3149 |
3141 |
0.02 |
|
|
|
8 |
A" |
1100 |
1097 |
0.00 |
|
|
|
9 |
A" |
822 |
820 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6082.1 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 6066.9 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 BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.208 |
|
|
|
2 |
Br |
-0.082 |
|
|
|
3 |
Cl |
-0.067 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.862 |
1.440 |
0.000 |
1.678 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.594 |
1.302 |
0.000 |
y |
1.302 |
-35.526 |
0.000 |
z |
0.000 |
0.000 |
-37.635 |
|
Traceless |
| x | y | z |
x |
-3.014 |
1.302 |
0.000 |
y |
1.302 |
3.089 |
0.000 |
z |
0.000 |
0.000 |
-0.075 |
|
Polar |
3z2-r2 | -0.151 |
x2-y2 | -4.069 |
xy | 1.302 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.445 |
-1.879 |
0.000 |
y |
-1.879 |
6.500 |
0.000 |
z |
0.000 |
0.000 |
4.052 |
<r2> (average value of r
2) Å
2
<r2> |
154.567 |
(<r2>)1/2 |
12.432 |