Vibrational Frequencies calculated at B3LYP/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' |
3136 |
3013 |
12.79 |
|
|
|
| 2 |
A' |
1500 |
1441 |
8.44 |
|
|
|
| 3 |
A' |
1207 |
1159 |
97.56 |
|
|
|
| 4 |
A' |
581 |
558 |
37.99 |
|
|
|
| 5 |
A" |
3287 |
3159 |
22.21 |
|
|
|
| 6 |
A" |
1182 |
1136 |
8.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5446.3 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5232.8 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 B3LYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.037 |
|
|
|
| 2 |
F |
-0.246 |
|
|
|
| 3 |
H |
0.105 |
|
|
|
| 4 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.381 |
1.174 |
0.000 |
1.234 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.965 |
-0.410 |
0.000 |
| y |
-0.410 |
-11.068 |
0.000 |
| z |
0.000 |
0.000 |
-10.417 |
|
| Traceless |
| | x | y | z |
| x |
-1.222 |
-0.410 |
0.000 |
| y |
-0.410 |
0.123 |
0.000 |
| z |
0.000 |
0.000 |
1.100 |
|
| Polar |
| 3z2-r2 | 2.199 |
| x2-y2 | -0.896 |
| xy | -0.410 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.058 |
-0.120 |
0.000 |
| y |
-0.120 |
1.934 |
0.000 |
| z |
0.000 |
0.000 |
1.850 |
<r2> (average value of r
2) Å
2
| <r2> |
18.194 |
| (<r2>)1/2 |
4.265 |