Vibrational Frequencies calculated at B1B95/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' |
1687 |
1616 |
256.74 |
|
|
|
2 |
A' |
1262 |
1209 |
203.84 |
|
|
|
3 |
A' |
995 |
953 |
22.13 |
|
|
|
4 |
A' |
771 |
738 |
152.02 |
|
|
|
5 |
A' |
619 |
592 |
0.91 |
|
|
|
6 |
A' |
451 |
432 |
12.39 |
|
|
|
7 |
A' |
269 |
258 |
2.29 |
|
|
|
8 |
A" |
643 |
616 |
4.98 |
|
|
|
9 |
A" |
157 |
151 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3427.3 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 3281.6 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 B1B95/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.042 |
|
|
|
2 |
O |
0.047 |
|
|
|
3 |
O |
0.066 |
|
|
|
4 |
O |
0.016 |
|
|
|
5 |
F |
-0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.059 |
0.196 |
0.000 |
0.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.840 |
0.615 |
0.000 |
y |
0.615 |
-28.473 |
0.000 |
z |
0.000 |
0.000 |
-24.943 |
|
Traceless |
| x | y | z |
x |
-2.131 |
0.615 |
0.000 |
y |
0.615 |
-1.582 |
0.000 |
z |
0.000 |
0.000 |
3.714 |
|
Polar |
3z2-r2 | 7.427 |
x2-y2 | -0.366 |
xy | 0.615 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.514 |
-0.754 |
0.000 |
y |
-0.754 |
5.297 |
0.000 |
z |
0.000 |
0.000 |
1.013 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |