Vibrational Frequencies calculated at LSDA/6-31+G**
| 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' |
3088 |
3041 |
8.49 |
|
|
|
| 2 |
A' |
1409 |
1388 |
5.79 |
|
|
|
| 3 |
A' |
1216 |
1198 |
119.45 |
|
|
|
| 4 |
A' |
368 |
362 |
89.71 |
|
|
|
| 5 |
A" |
3250 |
3201 |
3.25 |
|
|
|
| 6 |
A" |
1129 |
1112 |
5.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5230.1 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 5151.7 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 LSDA/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.154 |
|
|
|
| 2 |
F |
-0.189 |
|
|
|
| 3 |
H |
0.172 |
|
|
|
| 4 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.357 |
1.237 |
0.000 |
1.288 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.074 |
-0.405 |
0.000 |
| y |
-0.405 |
-11.749 |
0.000 |
| z |
0.000 |
0.000 |
-10.669 |
|
| Traceless |
| | x | y | z |
| x |
-1.865 |
-0.405 |
0.000 |
| y |
-0.405 |
0.122 |
0.000 |
| z |
0.000 |
0.000 |
1.743 |
|
| Polar |
| 3z2-r2 | 3.485 |
| x2-y2 | -1.324 |
| xy | -0.405 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.992 |
-0.038 |
0.000 |
| y |
-0.038 |
2.356 |
0.000 |
| z |
0.000 |
0.000 |
2.005 |
<r2> (average value of r
2) Å
2
| <r2> |
18.555 |
| (<r2>)1/2 |
4.308 |