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' |
1906 |
1906 |
145.55 |
|
|
|
2 |
A' |
1445 |
1445 |
191.92 |
|
|
|
3 |
A' |
1371 |
1371 |
172.61 |
|
|
|
4 |
A' |
1274 |
1274 |
108.63 |
|
|
|
5 |
A' |
1241 |
1241 |
130.82 |
|
|
|
6 |
A' |
1044 |
1044 |
225.14 |
|
|
|
7 |
A' |
750 |
750 |
14.50 |
|
|
|
8 |
A' |
636 |
636 |
22.17 |
|
|
|
9 |
A' |
589 |
589 |
1.55 |
|
|
|
10 |
A' |
491 |
491 |
7.77 |
|
|
|
11 |
A' |
366 |
366 |
3.27 |
|
|
|
12 |
A' |
353 |
353 |
0.35 |
|
|
|
13 |
A' |
252 |
252 |
1.26 |
|
|
|
14 |
A' |
196 |
196 |
2.99 |
|
|
|
15 |
A" |
1244 |
1244 |
263.50 |
|
|
|
16 |
A" |
676 |
676 |
4.59 |
|
|
|
17 |
A" |
547 |
547 |
0.83 |
|
|
|
18 |
A" |
445 |
445 |
8.84 |
|
|
|
19 |
A" |
237 |
237 |
2.84 |
|
|
|
20 |
A" |
130 |
130 |
0.77 |
|
|
|
21 |
A" |
13 |
13 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7603.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7603.3 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 |
0.606 |
|
|
|
2 |
C |
0.223 |
|
|
|
3 |
C |
0.817 |
|
|
|
4 |
F |
-0.266 |
|
|
|
5 |
F |
-0.261 |
|
|
|
6 |
F |
-0.291 |
|
|
|
7 |
F |
-0.279 |
|
|
|
8 |
F |
-0.274 |
|
|
|
9 |
F |
-0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.144 |
1.019 |
0.000 |
1.029 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.666 |
0.033 |
0.000 |
y |
0.033 |
-50.125 |
0.000 |
z |
0.000 |
0.000 |
-46.100 |
|
Traceless |
| x | y | z |
x |
-2.553 |
0.033 |
0.000 |
y |
0.033 |
-1.742 |
0.000 |
z |
0.000 |
0.000 |
4.295 |
|
Polar |
3z2-r2 | 8.591 |
x2-y2 | -0.541 |
xy | 0.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.536 |
0.561 |
0.000 |
y |
0.561 |
5.873 |
0.000 |
z |
0.000 |
0.000 |
2.863 |
<r2> (average value of r
2) Å
2
<r2> |
300.626 |
(<r2>)1/2 |
17.339 |