Vibrational Frequencies calculated at M06-2X/6-31G
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 |
3167 |
3167 |
75.99 |
|
|
|
2 |
A1 |
1674 |
1674 |
7.17 |
|
|
|
3 |
A1 |
1368 |
1368 |
2.75 |
|
|
|
4 |
A2 |
1299 |
1299 |
0.00 |
|
|
|
5 |
B2 |
3072 |
3072 |
84.56 |
|
|
|
6 |
B2 |
1550 |
1550 |
88.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6064.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6064.6 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.273 |
|
|
|
2 |
N |
-0.273 |
|
|
|
3 |
H |
0.273 |
|
|
|
4 |
H |
0.273 |
|
|
|
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 |
3.597 |
3.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.032 |
0.000 |
0.000 |
y |
0.000 |
-12.653 |
0.000 |
z |
0.000 |
0.000 |
-11.986 |
|
Traceless |
| x | y | z |
x |
0.288 |
0.000 |
0.000 |
y |
0.000 |
-0.645 |
0.000 |
z |
0.000 |
0.000 |
0.356 |
|
Polar |
3z2-r2 | 0.713 |
x2-y2 | 0.622 |
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 |
0.884 |
0.000 |
0.000 |
y |
0.000 |
3.162 |
0.000 |
z |
0.000 |
0.000 |
1.920 |
<r2> (average value of r
2) Å
2
<r2> |
16.970 |
(<r2>)1/2 |
4.119 |