Vibrational Frequencies calculated at B3LYP/6-311G*
| 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 |
3193 |
3085 |
3.55 |
|
|
|
| 2 |
A1 |
1781 |
1721 |
296.20 |
|
|
|
| 3 |
A1 |
1421 |
1373 |
3.22 |
|
|
|
| 4 |
A1 |
935 |
904 |
79.04 |
|
|
|
| 5 |
A1 |
548 |
530 |
4.58 |
|
|
|
| 6 |
A2 |
724 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
819 |
791 |
86.82 |
|
|
|
| 8 |
B1 |
633 |
612 |
0.76 |
|
|
|
| 9 |
B2 |
3290 |
3180 |
0.23 |
|
|
|
| 10 |
B2 |
1312 |
1267 |
240.04 |
|
|
|
| 11 |
B2 |
968 |
935 |
23.47 |
|
|
|
| 12 |
B2 |
439 |
425 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8031.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7760.4 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 B3LYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.558 |
|
|
-0.773 |
| 2 |
C |
0.454 |
|
|
0.566 |
| 3 |
H |
0.235 |
|
|
0.274 |
| 4 |
H |
0.235 |
|
|
0.274 |
| 5 |
F |
-0.183 |
|
|
-0.171 |
| 6 |
F |
-0.183 |
|
|
-0.171 |
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 |
1.219 |
1.219 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
0.000 |
0.000 |
1.253 |
1.253 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.466 |
0.000 |
0.000 |
| y |
0.000 |
-21.979 |
0.000 |
| z |
0.000 |
0.000 |
-20.506 |
|
| Traceless |
| | x | y | z |
| x |
-1.224 |
0.000 |
0.000 |
| y |
0.000 |
-0.493 |
0.000 |
| z |
0.000 |
0.000 |
1.717 |
|
| Polar |
| 3z2-r2 | 3.433 |
| x2-y2 | -0.487 |
| 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 |
1.911 |
0.000 |
0.000 |
| y |
0.000 |
3.146 |
0.000 |
| z |
0.000 |
0.000 |
4.650 |
<r2> (average value of r
2) Å
2
| <r2> |
64.033 |
| (<r2>)1/2 |
8.002 |