Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
| 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' |
2911 |
2780 |
138.34 |
178.75 |
0.33 |
0.49 |
| 2 |
A' |
1623 |
1550 |
59.67 |
10.45 |
0.56 |
0.72 |
| 3 |
A' |
1561 |
1491 |
9.55 |
16.39 |
0.67 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3047.6 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 2910.4 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 B2PLYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.241 |
|
|
|
| 2 |
N |
-0.057 |
|
|
|
| 3 |
O |
-0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.363 |
0.856 |
0.000 |
1.610 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.833 |
-1.399 |
-0.001 |
| y |
-1.399 |
-11.479 |
-0.001 |
| z |
-0.001 |
-0.001 |
-10.359 |
|
| Traceless |
| | x | y | z |
| x |
0.086 |
-1.399 |
-0.001 |
| y |
-1.399 |
-0.883 |
-0.001 |
| z |
-0.001 |
-0.001 |
0.797 |
|
| Polar |
| 3z2-r2 | 1.594 |
| x2-y2 | 0.646 |
| xy | -1.399 |
| xz | -0.001 |
| yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.700 |
-0.423 |
0.000 |
| y |
-0.423 |
2.164 |
-0.000 |
| z |
0.000 |
-0.000 |
1.091 |
<r2> (average value of r
2) Å
2
| <r2> |
14.117 |
| (<r2>)1/2 |
3.757 |