Vibrational Frequencies calculated at M06-2X/STO-3G
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' |
3640 |
3640 |
13.51 |
|
|
|
2 |
A' |
3479 |
3479 |
68.23 |
|
|
|
3 |
A' |
1897 |
1897 |
71.26 |
|
|
|
4 |
A' |
1533 |
1533 |
5.77 |
|
|
|
5 |
A' |
1358 |
1358 |
111.66 |
|
|
|
6 |
A' |
1030 |
1030 |
7.44 |
|
|
|
7 |
A' |
735 |
735 |
31.00 |
|
|
|
8 |
A' |
423 |
423 |
1.15 |
|
|
|
9 |
A' |
355 |
355 |
1.66 |
|
|
|
10 |
A" |
945 |
945 |
37.57 |
|
|
|
11 |
A" |
757 |
757 |
0.00 |
|
|
|
12 |
A" |
526 |
526 |
2.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8337.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8337.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.143 |
|
|
|
2 |
C |
-0.174 |
|
|
|
3 |
F |
-0.042 |
|
|
|
4 |
Cl |
-0.131 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.424 |
1.756 |
0.000 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.050 |
-0.772 |
0.000 |
y |
-0.772 |
-27.004 |
0.000 |
z |
0.000 |
0.000 |
-27.350 |
|
Traceless |
| x | y | z |
x |
1.128 |
-0.772 |
0.000 |
y |
-0.772 |
-0.305 |
0.000 |
z |
0.000 |
0.000 |
-0.823 |
|
Polar |
3z2-r2 | -1.646 |
x2-y2 | 0.955 |
xy | -0.772 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.750 |
-0.556 |
0.000 |
y |
-0.556 |
3.928 |
0.000 |
z |
0.000 |
0.000 |
0.436 |
<r2> (average value of r
2) Å
2
<r2> |
98.193 |
(<r2>)1/2 |
9.909 |