Vibrational Frequencies calculated at M06-2X/Def2TZVPP
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 |
3149 |
3149 |
5.39 |
100.62 |
0.06 |
0.11 |
2 |
A1 |
1476 |
1476 |
0.01 |
8.62 |
0.72 |
0.84 |
3 |
A1 |
736 |
736 |
13.21 |
12.39 |
0.10 |
0.17 |
4 |
A1 |
286 |
286 |
0.50 |
5.01 |
0.52 |
0.68 |
5 |
A2 |
1189 |
1189 |
0.00 |
3.92 |
0.75 |
0.86 |
6 |
B1 |
3226 |
3226 |
0.21 |
51.43 |
0.75 |
0.86 |
7 |
B1 |
907 |
907 |
1.41 |
1.34 |
0.75 |
0.86 |
8 |
B2 |
1299 |
1299 |
42.25 |
1.02 |
0.75 |
0.86 |
9 |
B2 |
778 |
778 |
134.21 |
5.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6522.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6522.5 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.183 |
|
|
|
2 |
H |
0.179 |
|
|
|
3 |
H |
0.179 |
|
|
|
4 |
Cl |
-0.088 |
|
|
|
5 |
Cl |
-0.088 |
|
|
|
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 |
1.694 |
1.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.281 |
0.000 |
0.000 |
y |
0.000 |
-33.782 |
0.000 |
z |
0.000 |
0.000 |
-29.683 |
|
Traceless |
| x | y | z |
x |
0.452 |
0.000 |
0.000 |
y |
0.000 |
-3.300 |
0.000 |
z |
0.000 |
0.000 |
2.848 |
|
Polar |
3z2-r2 | 5.696 |
x2-y2 | 2.501 |
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 |
4.054 |
0.000 |
0.000 |
y |
0.000 |
7.134 |
0.000 |
z |
0.000 |
0.000 |
4.842 |
<r2> (average value of r
2) Å
2
<r2> |
103.436 |
(<r2>)1/2 |
10.170 |