Vibrational Frequencies calculated at wB97X-D/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 |
3250 |
3083 |
5.21 |
|
|
|
2 |
A1 |
1832 |
1738 |
287.03 |
|
|
|
3 |
A1 |
1443 |
1369 |
2.86 |
|
|
|
4 |
A1 |
967 |
918 |
70.46 |
|
|
|
5 |
A1 |
552 |
524 |
4.31 |
|
|
|
6 |
A2 |
727 |
690 |
0.00 |
|
|
|
7 |
B1 |
832 |
789 |
92.67 |
|
|
|
8 |
B1 |
643 |
610 |
2.13 |
|
|
|
9 |
B2 |
3352 |
3179 |
0.00 |
|
|
|
10 |
B2 |
1384 |
1313 |
230.84 |
|
|
|
11 |
B2 |
986 |
935 |
13.17 |
|
|
|
12 |
B2 |
444 |
421 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8206.2 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7783.6 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 wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.520 |
|
|
|
2 |
C |
0.617 |
|
|
|
3 |
H |
0.200 |
|
|
|
4 |
H |
0.200 |
|
|
|
5 |
F |
-0.248 |
|
|
|
6 |
F |
-0.248 |
|
|
|
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 |
1.048 |
1.048 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.895 |
0.000 |
0.000 |
y |
0.000 |
-21.256 |
0.000 |
z |
0.000 |
0.000 |
-20.057 |
|
Traceless |
| x | y | z |
x |
-1.239 |
0.000 |
0.000 |
y |
0.000 |
-0.279 |
0.000 |
z |
0.000 |
0.000 |
1.518 |
|
Polar |
3z2-r2 | 3.037 |
x2-y2 | -0.640 |
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 |
1.620 |
0.000 |
0.000 |
y |
0.000 |
3.063 |
0.000 |
z |
0.000 |
0.000 |
4.542 |
<r2> (average value of r
2) Å
2
<r2> |
63.443 |
(<r2>)1/2 |
7.965 |