Vibrational Frequencies calculated at PBEPBE/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 |
3458 |
3410 |
2.20 |
|
|
|
2 |
A |
3341 |
3295 |
10.32 |
|
|
|
3 |
A |
1650 |
1628 |
8.73 |
|
|
|
4 |
A |
1309 |
1291 |
2.45 |
|
|
|
5 |
A |
1116 |
1101 |
10.99 |
|
|
|
6 |
A |
779 |
769 |
61.93 |
|
|
|
7 |
A |
421 |
415 |
40.65 |
|
|
|
8 |
B |
3464 |
3417 |
0.84 |
|
|
|
9 |
B |
3325 |
3280 |
38.72 |
|
|
|
10 |
B |
1635 |
1613 |
9.52 |
|
|
|
11 |
B |
1269 |
1252 |
3.76 |
|
|
|
12 |
B |
999 |
985 |
135.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11383.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11227.2 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.494 |
|
|
|
2 |
N |
-0.494 |
|
|
|
3 |
H |
0.233 |
|
|
|
4 |
H |
0.233 |
|
|
|
5 |
H |
0.261 |
|
|
|
6 |
H |
0.261 |
|
|
|
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 |
2.156 |
2.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.061 |
2.689 |
0.000 |
y |
2.689 |
-12.830 |
0.000 |
z |
0.000 |
0.000 |
-12.868 |
|
Traceless |
| x | y | z |
x |
0.788 |
2.689 |
0.000 |
y |
2.689 |
-0.365 |
0.000 |
z |
0.000 |
0.000 |
-0.423 |
|
Polar |
3z2-r2 | -0.845 |
x2-y2 | 0.769 |
xy | 2.689 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.166 |
0.317 |
0.000 |
y |
0.317 |
2.858 |
0.000 |
z |
0.000 |
0.000 |
2.116 |
<r2> (average value of r
2) Å
2
<r2> |
23.242 |
(<r2>)1/2 |
4.821 |