Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3700 |
3575 |
20.44 |
52.08 |
0.37 |
0.54 |
2 |
A' |
1432 |
1384 |
52.59 |
6.76 |
0.72 |
0.84 |
3 |
A' |
959 |
926 |
6.81 |
11.06 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 3045.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2942.5 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.273 |
|
|
|
2 |
H |
0.424 |
|
|
|
3 |
F |
-0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.943 |
0.955 |
0.000 |
2.165 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.991 |
0.940 |
0.000 |
2.201 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.871 |
-1.773 |
0.000 |
y |
-1.773 |
-10.051 |
0.000 |
z |
0.000 |
0.000 |
-11.083 |
|
Traceless |
| x | y | z |
x |
1.696 |
-1.773 |
0.000 |
y |
-1.773 |
-0.074 |
0.000 |
z |
0.000 |
0.000 |
-1.622 |
|
Polar |
3z2-r2 | -3.243 |
x2-y2 | 1.180 |
xy | -1.773 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.941 |
-0.170 |
0.000 |
y |
-0.170 |
1.719 |
0.000 |
z |
0.000 |
0.000 |
0.482 |
<r2> (average value of r
2) Å
2
<r2> |
16.584 |
(<r2>)1/2 |
4.072 |