Vibrational Frequencies calculated at wB97X-D/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' |
3200 |
3062 |
2.89 |
56.97 |
0.18 |
0.30 |
2 |
A' |
1211 |
1158 |
32.08 |
3.69 |
0.50 |
0.67 |
3 |
A' |
747 |
715 |
117.42 |
5.37 |
0.72 |
0.84 |
4 |
A' |
620 |
593 |
12.92 |
14.35 |
0.04 |
0.08 |
5 |
A' |
335 |
321 |
0.14 |
6.80 |
0.11 |
0.20 |
6 |
A' |
224 |
215 |
0.02 |
3.21 |
0.47 |
0.64 |
7 |
A" |
1246 |
1192 |
17.94 |
2.25 |
0.75 |
0.86 |
8 |
A" |
782 |
748 |
131.04 |
3.11 |
0.75 |
0.86 |
9 |
A" |
217 |
207 |
0.00 |
2.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4291.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 4104.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.021 |
|
|
|
2 |
H |
0.244 |
|
|
|
3 |
Br |
0.096 |
|
|
|
4 |
Cl |
-0.159 |
|
|
|
5 |
Cl |
-0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.813 |
0.642 |
0.000 |
1.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.452 |
-0.370 |
0.000 |
y |
-0.370 |
-49.453 |
0.000 |
z |
0.000 |
0.000 |
-49.920 |
|
Traceless |
| x | y | z |
x |
2.234 |
-0.370 |
0.000 |
y |
-0.370 |
-0.767 |
0.000 |
z |
0.000 |
0.000 |
-1.467 |
|
Polar |
3z2-r2 | -2.935 |
x2-y2 | 2.001 |
xy | -0.370 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.560 |
1.632 |
0.000 |
y |
1.632 |
9.855 |
0.000 |
z |
0.000 |
0.000 |
10.036 |
<r2> (average value of r
2) Å
2
<r2> |
233.270 |
(<r2>)1/2 |
15.273 |