Vibrational Frequencies calculated at HF/cc-pVDZ
| 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' |
3285 |
2983 |
13.95 |
|
|
|
| 2 |
A' |
1569 |
1425 |
10.84 |
|
|
|
| 3 |
A' |
1251 |
1136 |
146.78 |
|
|
|
| 4 |
A' |
802 |
728 |
18.48 |
|
|
|
| 5 |
A" |
3437 |
3121 |
19.47 |
|
|
|
| 6 |
A" |
1256 |
1141 |
13.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5800.0 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 5266.4 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 HF/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.183 |
|
|
|
| 2 |
F |
-0.282 |
|
|
|
| 3 |
H |
0.049 |
|
|
|
| 4 |
H |
0.049 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.419 |
1.617 |
0.000 |
1.671 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.948 |
-0.440 |
0.000 |
| y |
-0.440 |
-11.350 |
0.000 |
| z |
0.000 |
0.000 |
-10.452 |
|
| Traceless |
| | x | y | z |
| x |
-1.047 |
-0.440 |
0.000 |
| y |
-0.440 |
-0.150 |
0.000 |
| z |
0.000 |
0.000 |
1.197 |
|
| Polar |
| 3z2-r2 | 2.394 |
| x2-y2 | -0.598 |
| xy | -0.440 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.094 |
-0.133 |
0.000 |
| y |
-0.133 |
1.718 |
0.000 |
| z |
0.000 |
0.000 |
1.716 |
<r2> (average value of r
2) Å
2
| <r2> |
18.050 |
| (<r2>)1/2 |
4.249 |