Vibrational Frequencies calculated at PBE1PBE/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3295 |
3165 |
0.74 |
|
|
|
2 |
A1 |
1681 |
1615 |
30.15 |
|
|
|
3 |
A1 |
1391 |
1335 |
15.36 |
|
|
|
4 |
B1 |
867 |
832 |
268.72 |
|
|
|
5 |
B2 |
3343 |
3211 |
0.52 |
|
|
|
6 |
B2 |
1061 |
1019 |
1.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5818.8 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5588.4 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.081 |
|
|
|
2 |
N |
-0.759 |
|
|
|
3 |
H |
0.339 |
|
|
|
4 |
H |
0.339 |
|
|
|
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 |
3.696 |
3.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.647 |
0.000 |
0.000 |
y |
0.000 |
-10.735 |
0.000 |
z |
0.000 |
0.000 |
-13.473 |
|
Traceless |
| x | y | z |
x |
-0.543 |
0.000 |
0.000 |
y |
0.000 |
2.325 |
0.000 |
z |
0.000 |
0.000 |
-1.782 |
|
Polar |
3z2-r2 | -3.564 |
x2-y2 | -1.912 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.201 |
0.000 |
0.000 |
y |
0.000 |
2.067 |
0.000 |
z |
0.000 |
0.000 |
3.106 |
<r2> (average value of r
2) Å
2
<r2> |
17.104 |
(<r2>)1/2 |
4.136 |