Vibrational Frequencies calculated at B2PLYP/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' |
3232 |
3232 |
0.20 |
68.15 |
0.28 |
0.44 |
2 |
A' |
1217 |
1217 |
40.95 |
6.08 |
0.64 |
0.78 |
3 |
A' |
730 |
730 |
125.14 |
4.75 |
0.62 |
0.77 |
4 |
A' |
607 |
607 |
26.57 |
10.28 |
0.05 |
0.10 |
5 |
A' |
336 |
336 |
0.32 |
8.41 |
0.24 |
0.39 |
6 |
A' |
226 |
226 |
0.00 |
5.30 |
0.56 |
0.72 |
7 |
A" |
1276 |
1276 |
26.46 |
7.17 |
0.75 |
0.86 |
8 |
A" |
777 |
777 |
151.49 |
3.16 |
0.75 |
0.86 |
9 |
A" |
221 |
221 |
0.04 |
4.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4310.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4310.1 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 B2PLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.292 |
|
|
|
2 |
H |
0.234 |
|
|
|
3 |
Br |
-0.032 |
|
|
|
4 |
Cl |
0.045 |
|
|
|
5 |
Cl |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.925 |
0.701 |
0.000 |
1.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.375 |
-0.388 |
0.016 |
y |
-0.388 |
-49.638 |
0.030 |
z |
0.016 |
0.030 |
-50.187 |
|
Traceless |
| x | y | z |
x |
2.537 |
-0.388 |
0.016 |
y |
-0.388 |
-0.857 |
0.030 |
z |
0.016 |
0.030 |
-1.680 |
|
Polar |
3z2-r2 | -3.360 |
x2-y2 | 2.262 |
xy | -0.388 |
xz | 0.016 |
yz | 0.030 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.774 |
1.722 |
0.001 |
y |
1.722 |
7.146 |
0.001 |
z |
0.001 |
0.001 |
7.495 |
<r2> (average value of r
2) Å
2
<r2> |
235.899 |
(<r2>)1/2 |
15.359 |