Vibrational Frequencies calculated at B2PLYP/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' |
2915 |
2767 |
166.37 |
189.51 |
0.34 |
0.50 |
2 |
A' |
1620 |
1538 |
53.97 |
12.71 |
0.61 |
0.75 |
3 |
A' |
1571 |
1492 |
11.56 |
20.26 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 3052.9 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 2897.8 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.290 |
|
|
|
2 |
N |
-0.071 |
|
|
|
3 |
O |
-0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.463 |
0.903 |
0.000 |
1.719 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.931 |
-1.426 |
-0.001 |
y |
-1.426 |
-11.660 |
-0.001 |
z |
-0.001 |
-0.001 |
-10.378 |
|
Traceless |
| x | y | z |
x |
0.088 |
-1.426 |
-0.001 |
y |
-1.426 |
-1.005 |
-0.001 |
z |
-0.001 |
-0.001 |
0.917 |
|
Polar |
3z2-r2 | 1.834 |
x2-y2 | 0.729 |
xy | -1.426 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.534 |
-0.460 |
0.000 |
y |
-0.460 |
2.099 |
-0.000 |
z |
0.000 |
-0.000 |
0.851 |
<r2> (average value of r
2) Å
2
<r2> |
14.263 |
(<r2>)1/2 |
3.777 |