Vibrational Frequencies calculated at M06-2X/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 |
3159 |
3008 |
5.60 |
100.86 |
0.09 |
0.16 |
2 |
A1 |
1476 |
1405 |
0.00 |
10.42 |
0.74 |
0.85 |
3 |
A1 |
733 |
698 |
14.83 |
15.92 |
0.08 |
0.16 |
4 |
A1 |
289 |
275 |
0.65 |
5.48 |
0.55 |
0.71 |
5 |
A2 |
1199 |
1141 |
0.00 |
10.81 |
0.75 |
0.86 |
6 |
B1 |
3240 |
3085 |
0.16 |
64.94 |
0.75 |
0.86 |
7 |
B1 |
912 |
869 |
1.41 |
2.22 |
0.75 |
0.86 |
8 |
B2 |
1320 |
1257 |
54.60 |
4.56 |
0.75 |
0.86 |
9 |
B2 |
779 |
742 |
149.58 |
6.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6552.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6239.4 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.509 |
|
|
|
2 |
H |
0.245 |
|
|
|
3 |
H |
0.245 |
|
|
|
4 |
Cl |
0.010 |
|
|
|
5 |
Cl |
0.010 |
|
|
|
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 |
1.912 |
1.912 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.609 |
0.000 |
0.000 |
y |
0.000 |
-34.525 |
0.000 |
z |
0.000 |
0.000 |
-29.931 |
|
Traceless |
| x | y | z |
x |
0.619 |
0.000 |
0.000 |
y |
0.000 |
-3.755 |
0.000 |
z |
0.000 |
0.000 |
3.136 |
|
Polar |
3z2-r2 | 6.272 |
x2-y2 | 2.916 |
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 |
3.885 |
0.000 |
0.000 |
y |
0.000 |
6.834 |
0.000 |
z |
0.000 |
0.000 |
4.551 |
<r2> (average value of r
2) Å
2
<r2> |
104.756 |
(<r2>)1/2 |
10.235 |