Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3139 |
3002 |
10.36 |
94.58 |
0.07 |
0.14 |
2 |
A1 |
1465 |
1402 |
0.00 |
11.41 |
0.73 |
0.84 |
3 |
A1 |
727 |
696 |
13.95 |
11.89 |
0.12 |
0.21 |
4 |
A1 |
293 |
281 |
0.37 |
7.42 |
0.58 |
0.73 |
5 |
A2 |
1202 |
1149 |
0.00 |
8.85 |
0.75 |
0.86 |
6 |
B1 |
3219 |
3079 |
0.25 |
54.22 |
0.75 |
0.86 |
7 |
B1 |
909 |
870 |
4.13 |
2.61 |
0.75 |
0.86 |
8 |
B2 |
1321 |
1264 |
50.68 |
3.18 |
0.75 |
0.86 |
9 |
B2 |
771 |
738 |
158.71 |
5.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6523.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6239.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.348 |
|
|
|
2 |
H |
0.220 |
|
|
|
3 |
H |
0.220 |
|
|
|
4 |
Cl |
-0.046 |
|
|
|
5 |
Cl |
-0.046 |
|
|
|
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 |
1.879 |
1.879 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.727 |
0.000 |
0.000 |
y |
0.000 |
-34.571 |
0.000 |
z |
0.000 |
0.000 |
-30.088 |
|
Traceless |
| x | y | z |
x |
0.603 |
0.000 |
0.000 |
y |
0.000 |
-3.664 |
0.000 |
z |
0.000 |
0.000 |
3.061 |
|
Polar |
3z2-r2 | 6.122 |
x2-y2 | 2.844 |
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 |
2.866 |
0.000 |
0.000 |
y |
0.000 |
6.570 |
0.000 |
z |
0.000 |
0.000 |
3.898 |
<r2> (average value of r
2) Å
2
<r2> |
105.302 |
(<r2>)1/2 |
10.262 |