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 |
A' |
3147 |
2985 |
40.93 |
83.87 |
0.26 |
0.41 |
2 |
A' |
1210 |
1148 |
88.51 |
4.95 |
0.12 |
0.21 |
3 |
A' |
1035 |
982 |
13.67 |
4.97 |
0.54 |
0.70 |
4 |
A' |
545 |
517 |
4.27 |
1.41 |
0.75 |
0.86 |
5 |
A" |
1391 |
1319 |
106.06 |
3.79 |
0.75 |
0.86 |
6 |
A" |
1229 |
1165 |
173.32 |
5.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4278.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4057.7 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 |
0.320 |
|
|
|
2 |
H |
0.159 |
|
|
|
3 |
F |
-0.239 |
|
|
|
4 |
F |
-0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.666 |
1.097 |
0.000 |
1.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.903 |
-0.844 |
0.000 |
y |
-0.844 |
-14.363 |
0.000 |
z |
0.000 |
0.000 |
-16.834 |
|
Traceless |
| x | y | z |
x |
0.696 |
-0.844 |
0.000 |
y |
-0.844 |
1.505 |
0.000 |
z |
0.000 |
0.000 |
-2.201 |
|
Polar |
3z2-r2 | -4.403 |
x2-y2 | -0.539 |
xy | -0.844 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.420 |
-0.284 |
0.000 |
y |
-0.284 |
1.779 |
0.000 |
z |
0.000 |
0.000 |
2.004 |
<r2> (average value of r
2) Å
2
<r2> |
36.077 |
(<r2>)1/2 |
6.006 |