Vibrational Frequencies calculated at M06-2X/aug-cc-pVDZ
| 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' |
2988 |
2988 |
90.20 |
234.03 |
0.31 |
0.47 |
| 2 |
A' |
1771 |
1771 |
68.52 |
14.04 |
0.70 |
0.82 |
| 3 |
A' |
1579 |
1579 |
19.44 |
9.31 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3168.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3168.9 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.087 |
|
|
|
| 2 |
N |
0.255 |
|
|
|
| 3 |
O |
-0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.446 |
0.937 |
0.000 |
1.723 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.183 |
-1.495 |
0.000 |
| y |
-1.495 |
-11.937 |
0.000 |
| z |
0.000 |
0.000 |
-10.661 |
|
| Traceless |
| | x | y | z |
| x |
0.116 |
-1.495 |
0.000 |
| y |
-1.495 |
-1.015 |
0.000 |
| z |
0.000 |
0.000 |
0.899 |
|
| Polar |
| 3z2-r2 | 1.798 |
| x2-y2 | 0.754 |
| xy | -1.495 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.084 |
-0.327 |
0.000 |
| y |
-0.327 |
2.633 |
0.000 |
| z |
0.000 |
0.000 |
1.454 |
<r2> (average value of r
2) Å
2
| <r2> |
14.200 |
| (<r2>)1/2 |
3.768 |