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' |
3734 |
3588 |
26.48 |
55.09 |
0.31 |
0.48 |
| 2 |
A' |
1396 |
1342 |
58.36 |
5.52 |
0.67 |
0.80 |
| 3 |
A' |
999 |
960 |
4.25 |
8.95 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 3064.5 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 2944.4 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 B3LYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.189 |
|
|
|
| 2 |
H |
0.351 |
|
|
|
| 3 |
F |
-0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.791 |
0.829 |
0.000 |
1.974 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-8.689 |
-1.661 |
0.000 |
| y |
-1.661 |
-9.694 |
0.000 |
| z |
0.000 |
0.000 |
-10.827 |
|
| Traceless |
| | x | y | z |
| x |
1.571 |
-1.661 |
0.000 |
| y |
-1.661 |
0.064 |
0.000 |
| z |
0.000 |
0.000 |
-1.636 |
|
| Polar |
| 3z2-r2 | -3.271 |
| x2-y2 | 1.005 |
| xy | -1.661 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.046 |
-0.168 |
0.000 |
| y |
-0.168 |
1.712 |
0.000 |
| z |
0.000 |
0.000 |
0.579 |
<r2> (average value of r
2) Å
2
| <r2> |
16.423 |
| (<r2>)1/2 |
4.053 |