Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
1535 |
1472 |
144.53 |
|
|
|
2 |
A' |
1059 |
1016 |
5.85 |
|
|
|
3 |
A' |
759 |
728 |
38.60 |
|
|
|
4 |
A' |
572 |
549 |
75.41 |
|
|
|
5 |
A' |
240 |
230 |
0.09 |
|
|
|
6 |
A" |
335 |
322 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2249.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2158.1 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.091 |
|
|
|
2 |
O |
-0.057 |
|
|
|
3 |
N |
0.350 |
|
|
|
4 |
O |
-0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.751 |
-0.359 |
0.000 |
0.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.312 |
0.032 |
0.000 |
y |
0.032 |
-21.414 |
0.000 |
z |
0.000 |
0.000 |
-19.149 |
|
Traceless |
| x | y | z |
x |
-0.031 |
0.032 |
0.000 |
y |
0.032 |
-1.683 |
0.000 |
z |
0.000 |
0.000 |
1.714 |
|
Polar |
3z2-r2 | 3.428 |
x2-y2 | 1.101 |
xy | 0.032 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.940 |
0.537 |
0.000 |
y |
0.537 |
3.019 |
0.000 |
z |
0.000 |
0.000 |
0.662 |
<r2> (average value of r
2) Å
2
<r2> |
60.327 |
(<r2>)1/2 |
7.767 |