Vibrational Frequencies calculated at B2PLYP/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 |
A' |
2761 |
2761 |
148.60 |
172.51 |
0.34 |
0.51 |
2 |
A' |
1521 |
1521 |
20.52 |
20.38 |
0.69 |
0.81 |
3 |
A' |
1221 |
1221 |
11.78 |
6.12 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2751.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2751.4 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.270 |
|
|
|
2 |
N |
-0.035 |
|
|
|
3 |
O |
-0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.648 |
0.952 |
0.000 |
1.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.696 |
-1.541 |
-0.001 |
y |
-1.541 |
-11.740 |
-0.001 |
z |
-0.001 |
-0.001 |
-10.221 |
|
Traceless |
| x | y | z |
x |
0.285 |
-1.541 |
-0.001 |
y |
-1.541 |
-1.281 |
-0.001 |
z |
-0.001 |
-0.001 |
0.997 |
|
Polar |
3z2-r2 | 1.993 |
x2-y2 | 1.044 |
xy | -1.541 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.180 |
-0.470 |
-0.000 |
y |
-0.470 |
1.954 |
-0.000 |
z |
-0.000 |
-0.000 |
0.600 |
<r2> (average value of r
2) Å
2
<r2> |
14.887 |
(<r2>)1/2 |
3.858 |