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' |
3291 |
2970 |
17.00 |
|
|
|
| 2 |
A' |
1607 |
1451 |
13.55 |
|
|
|
| 3 |
A' |
1270 |
1147 |
132.38 |
|
|
|
| 4 |
A' |
832 |
751 |
15.69 |
|
|
|
| 5 |
A" |
3436 |
3101 |
28.89 |
|
|
|
| 6 |
A" |
1277 |
1153 |
12.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5856.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5285.9 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 |
0.128 |
|
|
|
| 2 |
F |
-0.356 |
|
|
|
| 3 |
H |
0.114 |
|
|
|
| 4 |
H |
0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.416 |
1.587 |
0.000 |
1.640 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.842 |
-0.437 |
0.000 |
| y |
-0.437 |
-11.203 |
0.000 |
| z |
0.000 |
0.000 |
-10.453 |
|
| Traceless |
| | x | y | z |
| x |
-1.014 |
-0.437 |
0.000 |
| y |
-0.437 |
-0.055 |
0.000 |
| z |
0.000 |
0.000 |
1.069 |
|
| Polar |
| 3z2-r2 | 2.139 |
| x2-y2 | -0.639 |
| xy | -0.437 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.035 |
-0.148 |
0.000 |
| y |
-0.148 |
1.701 |
0.000 |
| z |
0.000 |
0.000 |
1.775 |
<r2> (average value of r
2) Å
2
| <r2> |
17.956 |
| (<r2>)1/2 |
4.237 |