Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
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 |
3220 |
3067 |
10.57 |
|
|
|
2 |
A1 |
1837 |
1749 |
287.15 |
|
|
|
3 |
A1 |
1410 |
1343 |
1.58 |
|
|
|
4 |
A1 |
984 |
937 |
64.87 |
|
|
|
5 |
A1 |
568 |
541 |
4.86 |
|
|
|
6 |
A2 |
737 |
702 |
0.00 |
|
|
|
7 |
B1 |
847 |
807 |
73.30 |
|
|
|
8 |
B1 |
671 |
639 |
0.73 |
|
|
|
9 |
B2 |
3327 |
3169 |
0.73 |
|
|
|
10 |
B2 |
1397 |
1331 |
209.58 |
|
|
|
11 |
B2 |
970 |
923 |
9.69 |
|
|
|
12 |
B2 |
440 |
419 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8203.9 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7813.4 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.556 |
|
|
|
2 |
C |
0.438 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
F |
-0.098 |
|
|
|
6 |
F |
-0.098 |
|
|
|
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 |
1.013 |
1.013 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.884 |
0.000 |
0.000 |
y |
0.000 |
-21.364 |
0.000 |
z |
0.000 |
0.000 |
-20.169 |
|
Traceless |
| x | y | z |
x |
-1.117 |
0.000 |
0.000 |
y |
0.000 |
-0.337 |
0.000 |
z |
0.000 |
0.000 |
1.454 |
|
Polar |
3z2-r2 | 2.909 |
x2-y2 | -0.520 |
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 |
2.077 |
0.000 |
0.000 |
y |
0.000 |
3.317 |
0.000 |
z |
0.000 |
0.000 |
4.672 |
<r2> (average value of r
2) Å
2
<r2> |
62.852 |
(<r2>)1/2 |
7.928 |