Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
3575 |
3443 |
0.10 |
|
|
|
2 |
A |
3472 |
3344 |
2.74 |
|
|
|
3 |
A |
1699 |
1636 |
12.89 |
|
|
|
4 |
A |
1340 |
1291 |
3.38 |
|
|
|
5 |
A |
1141 |
1099 |
9.22 |
|
|
|
6 |
A |
821 |
791 |
85.57 |
|
|
|
7 |
A |
461 |
444 |
39.77 |
|
|
|
8 |
B |
3582 |
3449 |
0.47 |
|
|
|
9 |
B |
3461 |
3334 |
22.95 |
|
|
|
10 |
B |
1682 |
1620 |
15.35 |
|
|
|
11 |
B |
1308 |
1260 |
4.76 |
|
|
|
12 |
B |
991 |
954 |
154.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11766.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11331.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.417 |
|
|
|
2 |
N |
-0.417 |
|
|
|
3 |
H |
0.197 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
0.220 |
|
|
|
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 |
2.062 |
2.062 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.122 |
2.627 |
0.000 |
y |
2.627 |
-12.613 |
0.000 |
z |
0.000 |
0.000 |
-12.806 |
|
Traceless |
| x | y | z |
x |
0.588 |
2.627 |
0.000 |
y |
2.627 |
-0.150 |
0.000 |
z |
0.000 |
0.000 |
-0.438 |
|
Polar |
3z2-r2 | -0.877 |
x2-y2 | 0.492 |
xy | 2.627 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.261 |
0.242 |
0.000 |
y |
0.242 |
2.888 |
0.000 |
z |
0.000 |
0.000 |
2.232 |
<r2> (average value of r
2) Å
2
<r2> |
22.934 |
(<r2>)1/2 |
4.789 |