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' |
875 |
875 |
3.37 |
|
|
|
2 |
A' |
653 |
653 |
16.97 |
|
|
|
3 |
A' |
558 |
558 |
11.01 |
|
|
|
4 |
A' |
417 |
417 |
1.60 |
|
|
|
5 |
A' |
249 |
249 |
2.25 |
|
|
|
6 |
A" |
1314 |
1314 |
351.93 |
|
|
|
7 |
A" |
582 |
582 |
15.19 |
|
|
|
8 |
A" |
402 |
402 |
0.01 |
|
|
|
9 |
A" |
129 |
129 |
0.01 |
|
|
|
10 |
A' |
1348 |
1348 |
244.53 |
|
|
|
11 |
A' |
1252 |
1252 |
347.08 |
|
|
|
12 |
A' |
1044 |
1044 |
13.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4411.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4411.3 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 |
1.024 |
|
|
|
2 |
O |
-0.166 |
|
|
|
3 |
F |
-0.101 |
|
|
|
4 |
F |
-0.255 |
|
|
|
5 |
F |
-0.251 |
|
|
|
6 |
F |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.200 |
0.116 |
0.000 |
0.231 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.803 |
0.138 |
0.000 |
y |
0.138 |
-31.523 |
0.000 |
z |
0.000 |
0.000 |
-31.474 |
|
Traceless |
| x | y | z |
x |
-0.304 |
0.138 |
0.000 |
y |
0.138 |
0.115 |
0.000 |
z |
0.000 |
0.000 |
0.189 |
|
Polar |
3z2-r2 | 0.378 |
x2-y2 | -0.280 |
xy | 0.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.478 |
0.640 |
0.000 |
y |
0.640 |
3.063 |
0.000 |
z |
0.000 |
0.000 |
1.839 |
<r2> (average value of r
2) Å
2
<r2> |
124.029 |
(<r2>)1/2 |
11.137 |