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' |
3275 |
3275 |
10.49 |
|
|
|
2 |
A' |
1470 |
1470 |
48.52 |
|
|
|
3 |
A' |
1355 |
1355 |
61.84 |
|
|
|
4 |
A' |
1227 |
1227 |
36.28 |
|
|
|
5 |
A' |
1202 |
1202 |
70.82 |
|
|
|
6 |
A' |
854 |
854 |
5.64 |
|
|
|
7 |
A' |
686 |
686 |
23.70 |
|
|
|
8 |
A' |
545 |
545 |
14.53 |
|
|
|
9 |
A' |
476 |
476 |
7.04 |
|
|
|
10 |
A' |
319 |
319 |
0.05 |
|
|
|
11 |
A' |
201 |
201 |
0.98 |
|
|
|
12 |
A" |
1493 |
1493 |
10.27 |
|
|
|
13 |
A" |
1391 |
1391 |
118.75 |
|
|
|
14 |
A" |
1286 |
1286 |
23.47 |
|
|
|
15 |
A" |
542 |
542 |
1.76 |
|
|
|
16 |
A" |
376 |
376 |
1.13 |
|
|
|
17 |
A" |
170 |
170 |
0.72 |
|
|
|
18 |
A" |
68 |
68 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8468.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8468.2 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 |
0.303 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
F |
-0.103 |
|
|
|
4 |
F |
-0.105 |
|
|
|
5 |
F |
-0.105 |
|
|
|
6 |
F |
-0.099 |
|
|
|
7 |
F |
-0.099 |
|
|
|
8 |
H |
0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.875 |
-0.029 |
0.000 |
0.876 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.357 |
-0.514 |
0.000 |
y |
-0.514 |
-33.010 |
0.000 |
z |
0.000 |
0.000 |
-33.121 |
|
Traceless |
| x | y | z |
x |
2.709 |
-0.514 |
0.000 |
y |
-0.514 |
-1.271 |
0.000 |
z |
0.000 |
0.000 |
-1.437 |
|
Polar |
3z2-r2 | -2.875 |
x2-y2 | 2.653 |
xy | -0.514 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.015 |
0.035 |
0.000 |
y |
0.035 |
2.199 |
0.000 |
z |
0.000 |
0.000 |
2.283 |
<r2> (average value of r
2) Å
2
<r2> |
178.603 |
(<r2>)1/2 |
13.364 |