Vibrational Frequencies calculated at LSDA/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' |
3444 |
3374 |
60.69 |
|
|
|
2 |
A' |
1695 |
1661 |
216.48 |
|
|
|
3 |
A' |
1268 |
1242 |
240.26 |
|
|
|
4 |
A' |
1235 |
1210 |
50.07 |
|
|
|
5 |
A' |
827 |
810 |
171.61 |
|
|
|
6 |
A' |
612 |
599 |
21.36 |
|
|
|
7 |
A' |
535 |
524 |
11.40 |
|
|
|
8 |
A" |
727 |
713 |
4.45 |
|
|
|
9 |
A" |
486 |
476 |
178.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5414.1 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5304.2 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.309 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
O |
-0.207 |
|
|
|
4 |
O |
-0.164 |
|
|
|
5 |
H |
0.411 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.401 |
-1.962 |
0.000 |
2.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.756 |
-2.995 |
0.000 |
y |
-2.995 |
-20.552 |
0.000 |
z |
0.000 |
0.000 |
-21.119 |
|
Traceless |
| x | y | z |
x |
-3.921 |
-2.995 |
0.000 |
y |
-2.995 |
2.386 |
0.000 |
z |
0.000 |
0.000 |
1.535 |
|
Polar |
3z2-r2 | 3.069 |
x2-y2 | -4.205 |
xy | -2.995 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.913 |
-0.369 |
0.000 |
y |
-0.369 |
3.685 |
0.000 |
z |
0.000 |
0.000 |
0.947 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |