Vibrational Frequencies calculated at B1B95/CEP-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 |
1877 |
1797 |
413.55 |
|
|
|
| 2 |
A1 |
892 |
855 |
51.23 |
|
|
|
| 3 |
A1 |
518 |
496 |
9.49 |
|
|
|
| 4 |
B1 |
691 |
661 |
40.18 |
|
|
|
| 5 |
B2 |
1152 |
1103 |
409.84 |
|
|
|
| 6 |
B2 |
566 |
542 |
10.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2847.8 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 2726.8 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 B1B95/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
0.021 |
|
|
|
| 2 |
C |
0.177 |
|
|
|
| 3 |
F |
-0.099 |
|
|
|
| 4 |
F |
-0.099 |
|
|
|
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 |
-0.653 |
0.653 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.854 |
0.000 |
0.000 |
| y |
0.000 |
-22.462 |
0.000 |
| z |
0.000 |
0.000 |
-24.320 |
|
| Traceless |
| | x | y | z |
| x |
4.536 |
0.000 |
0.000 |
| y |
0.000 |
-0.874 |
0.000 |
| z |
0.000 |
0.000 |
-3.662 |
|
| Polar |
| 3z2-r2 | -7.324 |
| x2-y2 | 3.607 |
| 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 |
1.137 |
0.000 |
0.000 |
| y |
0.000 |
2.049 |
0.000 |
| z |
0.000 |
0.000 |
2.821 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |