Vibrational Frequencies calculated at M06-2X/6-31G
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 |
3103 |
3103 |
16.28 |
121.16 |
0.04 |
0.08 |
2 |
A1 |
1527 |
1527 |
1.62 |
6.28 |
0.75 |
0.86 |
3 |
A1 |
1071 |
1071 |
64.02 |
6.64 |
0.48 |
0.65 |
4 |
E |
3198 |
3198 |
32.61 |
54.24 |
0.75 |
0.86 |
4 |
E |
3198 |
3198 |
32.63 |
54.23 |
0.75 |
0.86 |
5 |
E |
1546 |
1546 |
5.30 |
20.58 |
0.75 |
0.86 |
5 |
E |
1546 |
1546 |
5.29 |
20.57 |
0.75 |
0.86 |
6 |
E |
1179 |
1179 |
0.18 |
10.16 |
0.75 |
0.86 |
6 |
E |
1179 |
1179 |
0.18 |
10.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8772.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8772.7 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.106 |
|
|
|
2 |
F |
-0.377 |
|
|
|
3 |
H |
0.161 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.161 |
|
|
|
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 |
-2.307 |
2.307 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.669 |
0.000 |
0.000 |
y |
0.000 |
-11.669 |
0.000 |
z |
0.000 |
0.000 |
-12.339 |
|
Traceless |
| x | y | z |
x |
0.335 |
0.000 |
0.000 |
y |
0.000 |
0.335 |
0.000 |
z |
0.000 |
0.000 |
-0.670 |
|
Polar |
3z2-r2 | -1.340 |
x2-y2 | 0.000 |
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 |
1.726 |
0.000 |
0.000 |
y |
0.000 |
1.729 |
-0.001 |
z |
0.000 |
-0.001 |
1.822 |
<r2> (average value of r
2) Å
2
<r2> |
21.531 |
(<r2>)1/2 |
4.640 |