Vibrational Frequencies calculated at B3LYP/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 |
A' |
2819 |
2707 |
187.77 |
184.63 |
0.33 |
0.50 |
2 |
A' |
1687 |
1620 |
80.23 |
13.95 |
0.72 |
0.84 |
3 |
A' |
1587 |
1524 |
7.56 |
23.75 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3046.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2925.5 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.277 |
|
|
|
2 |
N |
-0.061 |
|
|
|
3 |
O |
-0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.399 |
0.867 |
0.000 |
1.646 |
CHELPG |
-1.320 |
0.909 |
0.000 |
1.603 |
AIM |
-0.021 |
-0.748 |
0.000 |
0.748 |
ESP |
-1.318 |
0.881 |
0.000 |
1.585 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
14.153 |
(<r2>)1/2 |
3.762 |