Vibrational Frequencies calculated at BLYP/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' |
1672 |
1660 |
283.23 |
|
|
|
2 |
A' |
1470 |
1458 |
179.10 |
|
|
|
3 |
A' |
1187 |
1178 |
229.89 |
|
|
|
4 |
A' |
721 |
716 |
46.45 |
|
|
|
5 |
A' |
550 |
546 |
7.65 |
|
|
|
6 |
A' |
260 |
258 |
8.76 |
|
|
|
7 |
A' |
164 |
163 |
0.07 |
|
|
|
8 |
A" |
387 |
384 |
1.89 |
|
|
|
9 |
A" |
130 |
129 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3270.6 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3245.8 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.232 |
|
|
|
2 |
N |
0.279 |
|
|
|
3 |
O |
-0.073 |
|
|
|
4 |
O |
-0.215 |
|
|
|
5 |
O |
-0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.545 |
-1.793 |
0.000 |
1.874 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.892 |
1.477 |
0.000 |
y |
1.477 |
-27.664 |
0.000 |
z |
0.000 |
0.000 |
-24.302 |
|
Traceless |
| x | y | z |
x |
-3.908 |
1.477 |
0.000 |
y |
1.477 |
-0.567 |
0.000 |
z |
0.000 |
0.000 |
4.475 |
|
Polar |
3z2-r2 | 8.950 |
x2-y2 | -2.228 |
xy | 1.477 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.519 |
-0.289 |
0.000 |
y |
-0.289 |
7.320 |
0.000 |
z |
0.000 |
0.000 |
1.420 |
<r2> (average value of r
2) Å
2
<r2> |
98.376 |
(<r2>)1/2 |
9.918 |