Vibrational Frequencies calculated at M06-2X/cc-pVDZ
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' |
3275 |
3275 |
5.63 |
|
|
|
2 |
A' |
3251 |
3251 |
6.20 |
|
|
|
3 |
A' |
1776 |
1776 |
63.41 |
|
|
|
4 |
A' |
1357 |
1357 |
26.64 |
|
|
|
5 |
A' |
1263 |
1263 |
47.69 |
|
|
|
6 |
A' |
1102 |
1102 |
76.94 |
|
|
|
7 |
A' |
822 |
822 |
18.87 |
|
|
|
8 |
A' |
672 |
672 |
21.98 |
|
|
|
9 |
A' |
195 |
195 |
1.46 |
|
|
|
10 |
A" |
932 |
932 |
0.02 |
|
|
|
11 |
A" |
788 |
788 |
41.19 |
|
|
|
12 |
A" |
457 |
457 |
8.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7944.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7944.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.172 |
|
|
|
2 |
C |
0.250 |
|
|
|
3 |
Cl |
-0.036 |
|
|
|
4 |
F |
-0.166 |
|
|
|
5 |
H |
0.079 |
|
|
|
6 |
H |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.991 |
1.974 |
0.000 |
2.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.802 |
2.335 |
0.000 |
y |
2.335 |
-26.958 |
0.000 |
z |
0.000 |
0.000 |
-30.268 |
|
Traceless |
| x | y | z |
x |
0.811 |
2.335 |
0.000 |
y |
2.335 |
2.077 |
0.000 |
z |
0.000 |
0.000 |
-2.888 |
|
Polar |
3z2-r2 | -5.775 |
x2-y2 | -0.844 |
xy | 2.335 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.776 |
0.463 |
0.000 |
y |
0.463 |
4.343 |
0.000 |
z |
0.000 |
0.000 |
2.258 |
<r2> (average value of r
2) Å
2
<r2> |
102.889 |
(<r2>)1/2 |
10.143 |