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 |
A1 |
3425 |
3425 |
0.62 |
106.96 |
0.11 |
0.20 |
2 |
A1 |
835 |
835 |
266.43 |
13.92 |
0.06 |
0.12 |
3 |
E |
3578 |
3578 |
0.64 |
44.65 |
0.75 |
0.86 |
3 |
E |
3578 |
3578 |
0.64 |
44.65 |
0.75 |
0.86 |
4 |
E |
1771 |
1771 |
14.56 |
12.74 |
0.75 |
0.86 |
4 |
E |
1771 |
1771 |
14.56 |
12.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7479.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7479.7 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 |
N |
-0.782 |
|
|
|
2 |
H |
0.261 |
|
|
|
3 |
H |
0.261 |
|
|
|
4 |
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 |
-1.855 |
1.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-5.873 |
0.000 |
0.000 |
y |
0.000 |
-5.873 |
0.000 |
z |
0.000 |
0.000 |
-8.639 |
|
Traceless |
| x | y | z |
x |
1.383 |
0.000 |
0.000 |
y |
0.000 |
1.383 |
0.000 |
z |
0.000 |
0.000 |
-2.766 |
|
Polar |
3z2-r2 | -5.531 |
x2-y2 | 0.000 |
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 |
1.239 |
0.000 |
0.000 |
y |
0.000 |
1.239 |
0.000 |
z |
0.000 |
0.000 |
0.411 |
<r2> (average value of r
2) Å
2
<r2> |
7.265 |
(<r2>)1/2 |
2.695 |