Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
1958 |
1877 |
348.72 |
|
|
|
2 |
A' |
1808 |
1733 |
317.92 |
|
|
|
3 |
A' |
1420 |
1361 |
253.18 |
|
|
|
4 |
A' |
818 |
784 |
42.90 |
|
|
|
5 |
A' |
685 |
656 |
16.74 |
|
|
|
6 |
A' |
301 |
288 |
19.55 |
|
|
|
7 |
A' |
227 |
218 |
1.68 |
|
|
|
8 |
A" |
477 |
457 |
8.18 |
|
|
|
9 |
A" |
146 |
140 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3919.7 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 3756.6 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.201 |
|
|
|
2 |
N |
0.483 |
|
|
|
3 |
O |
-0.052 |
|
|
|
4 |
O |
-0.307 |
|
|
|
5 |
O |
-0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.499 |
-1.913 |
0.000 |
1.977 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.878 |
0.888 |
0.000 |
y |
0.888 |
-27.195 |
0.000 |
z |
0.000 |
0.000 |
-23.923 |
|
Traceless |
| x | y | z |
x |
-3.319 |
0.888 |
0.000 |
y |
0.888 |
-0.795 |
0.000 |
z |
0.000 |
0.000 |
4.113 |
|
Polar |
3z2-r2 | 8.227 |
x2-y2 | -1.683 |
xy | 0.888 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.263 |
-0.255 |
0.000 |
y |
-0.255 |
6.371 |
0.000 |
z |
0.000 |
0.000 |
1.757 |
<r2> (average value of r
2) Å
2
<r2> |
94.383 |
(<r2>)1/2 |
9.715 |