Vibrational Frequencies calculated at HF/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' |
3341 |
3016 |
6.66 |
|
|
|
| 2 |
A' |
1587 |
1433 |
9.12 |
|
|
|
| 3 |
A' |
1178 |
1064 |
103.30 |
|
|
|
| 4 |
A' |
681 |
615 |
28.22 |
|
|
|
| 5 |
A" |
3509 |
3168 |
16.20 |
|
|
|
| 6 |
A" |
1227 |
1108 |
10.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5761.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 5201.6 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 HF/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.108 |
|
|
|
| 2 |
F |
-0.429 |
|
|
|
| 3 |
H |
0.160 |
|
|
|
| 4 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.424 |
2.240 |
0.000 |
2.279 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.961 |
-0.409 |
0.000 |
| y |
-0.409 |
-11.498 |
0.000 |
| z |
0.000 |
0.000 |
-10.384 |
|
| Traceless |
| | x | y | z |
| x |
-1.019 |
-0.409 |
0.000 |
| y |
-0.409 |
-0.326 |
0.000 |
| z |
0.000 |
0.000 |
1.345 |
|
| Polar |
| 3z2-r2 | 2.691 |
| x2-y2 | -0.462 |
| xy | -0.409 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.780 |
-0.134 |
0.000 |
| y |
-0.134 |
1.683 |
0.000 |
| z |
0.000 |
0.000 |
1.546 |
<r2> (average value of r
2) Å
2
| <r2> |
18.583 |
| (<r2>)1/2 |
4.311 |