Vibrational Frequencies calculated at wB97X-D/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3211 |
3058 |
1.96 |
|
|
|
2 |
A1 |
1710 |
1629 |
82.73 |
|
|
|
3 |
A1 |
1421 |
1354 |
0.00 |
|
|
|
4 |
A1 |
616 |
586 |
17.50 |
|
|
|
5 |
A1 |
309 |
294 |
0.03 |
|
|
|
6 |
A2 |
701 |
667 |
0.00 |
|
|
|
7 |
B1 |
920 |
877 |
59.44 |
|
|
|
8 |
B1 |
484 |
461 |
6.85 |
|
|
|
9 |
B2 |
3315 |
3157 |
0.13 |
|
|
|
10 |
B2 |
1119 |
1066 |
114.53 |
|
|
|
11 |
B2 |
808 |
770 |
93.36 |
|
|
|
12 |
B2 |
386 |
368 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7500.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7142.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.565 |
|
|
|
2 |
C |
-0.054 |
|
|
|
3 |
H |
0.188 |
|
|
|
4 |
H |
0.188 |
|
|
|
5 |
Cl |
0.122 |
|
|
|
6 |
Cl |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.560 |
1.560 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.751 |
0.000 |
0.000 |
y |
0.000 |
-36.486 |
0.000 |
z |
0.000 |
0.000 |
-33.676 |
|
Traceless |
| x | y | z |
x |
-3.670 |
0.000 |
0.000 |
y |
0.000 |
-0.272 |
0.000 |
z |
0.000 |
0.000 |
3.943 |
|
Polar |
3z2-r2 | 7.885 |
x2-y2 | -2.265 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.235 |
0.000 |
0.000 |
y |
0.000 |
7.751 |
0.000 |
z |
0.000 |
0.000 |
8.441 |
<r2> (average value of r
2) Å
2
<r2> |
135.708 |
(<r2>)1/2 |
11.649 |