Vibrational Frequencies calculated at M06-2X/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 |
3410 |
3247 |
9.66 |
118.07 |
0.20 |
0.33 |
2 |
A1 |
1518 |
1445 |
28.04 |
5.14 |
0.68 |
0.81 |
3 |
B2 |
3513 |
3345 |
0.59 |
73.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4220.7 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4018.9 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.561 |
|
|
|
2 |
H |
0.280 |
|
|
|
3 |
H |
0.280 |
|
|
|
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 |
-2.174 |
2.174 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.304 |
0.000 |
0.000 |
y |
0.000 |
-5.561 |
0.000 |
z |
0.000 |
0.000 |
-7.858 |
|
Traceless |
| x | y | z |
x |
-0.594 |
0.000 |
0.000 |
y |
0.000 |
2.020 |
0.000 |
z |
0.000 |
0.000 |
-1.426 |
|
Polar |
3z2-r2 | -2.853 |
x2-y2 | -1.743 |
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 |
1.060 |
0.000 |
0.000 |
y |
0.000 |
1.574 |
0.000 |
z |
0.000 |
0.000 |
1.362 |
<r2> (average value of r
2) Å
2
<r2> |
6.248 |
(<r2>)1/2 |
2.500 |