Vibrational Frequencies calculated at B3LYP/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' |
1938 |
1862 |
358.10 |
|
|
|
2 |
A' |
1762 |
1693 |
312.07 |
|
|
|
3 |
A' |
1395 |
1340 |
260.96 |
|
|
|
4 |
A' |
809 |
777 |
44.80 |
|
|
|
5 |
A' |
667 |
641 |
15.40 |
|
|
|
6 |
A' |
294 |
283 |
19.02 |
|
|
|
7 |
A' |
219 |
210 |
1.62 |
|
|
|
8 |
A" |
463 |
445 |
7.68 |
|
|
|
9 |
A" |
147 |
141 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3846.9 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 3696.1 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.199 |
|
|
|
2 |
N |
0.475 |
|
|
|
3 |
O |
-0.048 |
|
|
|
4 |
O |
-0.305 |
|
|
|
5 |
O |
-0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.523 |
-1.984 |
0.000 |
2.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.920 |
0.945 |
0.000 |
y |
0.945 |
-27.178 |
0.000 |
z |
0.000 |
0.000 |
-23.953 |
|
Traceless |
| x | y | z |
x |
-3.355 |
0.945 |
0.000 |
y |
0.945 |
-0.741 |
0.000 |
z |
0.000 |
0.000 |
4.096 |
|
Polar |
3z2-r2 | 8.193 |
x2-y2 | -1.743 |
xy | 0.945 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.274 |
-0.222 |
0.000 |
y |
-0.222 |
6.545 |
0.000 |
z |
0.000 |
0.000 |
1.751 |
<r2> (average value of r
2) Å
2
<r2> |
95.711 |
(<r2>)1/2 |
9.783 |