Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3416 |
3253 |
12.41 |
107.19 |
0.19 |
0.32 |
2 |
A1 |
1525 |
1452 |
26.71 |
5.02 |
0.69 |
0.82 |
3 |
B2 |
3526 |
3357 |
1.39 |
67.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4233.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4031.4 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.554 |
|
|
|
2 |
H |
0.277 |
|
|
|
3 |
H |
0.277 |
|
|
|
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 |
-2.194 |
2.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.259 |
0.000 |
0.000 |
y |
0.000 |
-5.521 |
0.000 |
z |
0.000 |
0.000 |
-7.824 |
|
Traceless |
| x | y | z |
x |
-0.587 |
0.000 |
0.000 |
y |
0.000 |
2.021 |
0.000 |
z |
0.000 |
0.000 |
-1.434 |
|
Polar |
3z2-r2 | -2.869 |
x2-y2 | -1.739 |
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 |
1.043 |
0.000 |
0.000 |
y |
0.000 |
1.559 |
0.000 |
z |
0.000 |
0.000 |
1.369 |
<r2> (average value of r
2) Å
2
<r2> |
6.224 |
(<r2>)1/2 |
2.495 |