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 |
A1' |
1164 |
1114 |
0.00 |
|
|
|
2 |
A2" |
783 |
749 |
9.25 |
|
|
|
3 |
E' |
1205 |
1153 |
0.02 |
|
|
|
3 |
E' |
1203 |
1152 |
0.05 |
|
|
|
4 |
E' |
215 |
206 |
18.29 |
|
|
|
4 |
E' |
211 |
202 |
18.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2390.3 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 2288.0 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 |
0.059 |
|
|
|
2 |
O |
-0.020 |
|
|
|
3 |
O |
-0.020 |
|
|
|
4 |
O |
-0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.348 |
0.000 |
0.000 |
y |
0.000 |
-22.348 |
0.000 |
z |
0.000 |
0.000 |
-19.789 |
|
Traceless |
| x | y | z |
x |
-1.280 |
0.000 |
0.000 |
y |
0.000 |
-1.280 |
0.000 |
z |
0.000 |
0.000 |
2.560 |
|
Polar |
3z2-r2 | 5.120 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.504 |
0.000 |
0.000 |
y |
0.000 |
4.499 |
0.000 |
z |
0.000 |
0.000 |
1.286 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |