Vibrational Frequencies calculated at B3LYP/CEP-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' |
3567 |
3454 |
14.81 |
73.94 |
0.33 |
0.50 |
2 |
A' |
1332 |
1290 |
45.55 |
10.11 |
0.72 |
0.84 |
3 |
A' |
937 |
908 |
6.54 |
13.06 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2918.1 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2825.8 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.203 |
|
|
|
2 |
H |
0.361 |
|
|
|
3 |
F |
-0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.170 |
1.114 |
0.000 |
2.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.010 |
-1.950 |
0.000 |
y |
-1.950 |
-10.309 |
0.000 |
z |
0.000 |
0.000 |
-11.191 |
|
Traceless |
| x | y | z |
x |
1.740 |
-1.950 |
0.000 |
y |
-1.950 |
-0.208 |
0.000 |
z |
0.000 |
0.000 |
-1.532 |
|
Polar |
3z2-r2 | -3.064 |
x2-y2 | 1.299 |
xy | -1.950 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.980 |
-0.215 |
0.000 |
y |
-0.215 |
2.036 |
0.000 |
z |
0.000 |
0.000 |
0.203 |
<r2> (average value of r
2) Å
2
<r2> |
15.265 |
(<r2>)1/2 |
3.907 |