Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3164 |
3102 |
2.54 |
|
|
|
2 |
A1 |
1748 |
1714 |
249.86 |
|
|
|
3 |
A1 |
1402 |
1374 |
3.29 |
|
|
|
4 |
A1 |
920 |
902 |
61.52 |
|
|
|
5 |
A1 |
531 |
521 |
3.64 |
|
|
|
6 |
A2 |
703 |
690 |
0.00 |
|
|
|
7 |
B1 |
757 |
742 |
76.51 |
|
|
|
8 |
B1 |
605 |
593 |
3.39 |
|
|
|
9 |
B2 |
3260 |
3196 |
0.70 |
|
|
|
10 |
B2 |
1308 |
1282 |
216.15 |
|
|
|
11 |
B2 |
949 |
930 |
17.96 |
|
|
|
12 |
B2 |
430 |
421 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7888.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7733.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.464 |
|
|
|
2 |
C |
0.573 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
F |
-0.230 |
|
|
|
6 |
F |
-0.230 |
|
|
|
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 |
0.952 |
0.952 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.850 |
0.000 |
0.000 |
y |
0.000 |
-21.119 |
0.000 |
z |
0.000 |
0.000 |
-20.066 |
|
Traceless |
| x | y | z |
x |
-1.258 |
0.000 |
0.000 |
y |
0.000 |
-0.161 |
0.000 |
z |
0.000 |
0.000 |
1.419 |
|
Polar |
3z2-r2 | 2.839 |
x2-y2 | -0.731 |
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 |
1.648 |
0.000 |
0.000 |
y |
0.000 |
3.214 |
0.000 |
z |
0.000 |
0.000 |
4.652 |
<r2> (average value of r
2) Å
2
<r2> |
64.393 |
(<r2>)1/2 |
8.025 |