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 |
A' |
3208 |
3208 |
12.18 |
34.91 |
0.62 |
0.77 |
2 |
A' |
3168 |
3168 |
30.63 |
106.92 |
0.35 |
0.52 |
3 |
A' |
3113 |
3113 |
1.04 |
106.37 |
0.02 |
0.03 |
4 |
A' |
1531 |
1531 |
6.94 |
18.45 |
0.75 |
0.86 |
5 |
A' |
1483 |
1483 |
53.20 |
3.89 |
0.72 |
0.84 |
6 |
A' |
1429 |
1429 |
25.30 |
2.44 |
0.75 |
0.85 |
7 |
A' |
1201 |
1201 |
32.68 |
2.93 |
0.39 |
0.56 |
8 |
A' |
1165 |
1165 |
84.47 |
5.51 |
0.63 |
0.78 |
9 |
A' |
899 |
899 |
10.13 |
7.53 |
0.20 |
0.34 |
10 |
A' |
550 |
550 |
10.58 |
1.08 |
0.53 |
0.69 |
11 |
A' |
447 |
447 |
18.53 |
1.57 |
0.70 |
0.82 |
12 |
A" |
3206 |
3206 |
5.58 |
55.97 |
0.75 |
0.86 |
13 |
A" |
1535 |
1535 |
3.66 |
15.38 |
0.75 |
0.86 |
14 |
A" |
1422 |
1422 |
38.26 |
9.68 |
0.75 |
0.86 |
15 |
A" |
1205 |
1205 |
108.26 |
5.05 |
0.75 |
0.86 |
16 |
A" |
991 |
991 |
45.56 |
6.66 |
0.75 |
0.86 |
17 |
A" |
377 |
377 |
0.04 |
0.46 |
0.75 |
0.86 |
18 |
A" |
250 |
250 |
0.10 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13589.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13589.9 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 |
0.448 |
|
|
|
2 |
C |
-0.492 |
|
|
|
3 |
H |
0.171 |
|
|
|
4 |
F |
-0.344 |
|
|
|
5 |
F |
-0.344 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.397 |
2.678 |
0.000 |
2.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.087 |
0.631 |
0.000 |
y |
0.631 |
-22.807 |
0.000 |
z |
0.000 |
0.000 |
-25.943 |
|
Traceless |
| x | y | z |
x |
3.288 |
0.631 |
0.000 |
y |
0.631 |
0.708 |
0.000 |
z |
0.000 |
0.000 |
-3.996 |
|
Polar |
3z2-r2 | -7.992 |
x2-y2 | 1.721 |
xy | 0.631 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.125 |
-0.032 |
0.000 |
y |
-0.032 |
3.178 |
0.000 |
z |
0.000 |
0.000 |
3.321 |
<r2> (average value of r
2) Å
2
<r2> |
73.440 |
(<r2>)1/2 |
8.570 |