Vibrational Frequencies calculated at B2PLYP/6-31+G**
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' |
3535 |
3367 |
54.42 |
120.25 |
0.30 |
0.46 |
2 |
A' |
2220 |
2115 |
342.08 |
12.91 |
0.45 |
0.62 |
3 |
A' |
1273 |
1212 |
3.76 |
33.24 |
0.28 |
0.44 |
4 |
A' |
1164 |
1108 |
218.91 |
4.01 |
0.33 |
0.50 |
5 |
A' |
521 |
496 |
19.02 |
0.29 |
0.04 |
0.08 |
6 |
A" |
573 |
546 |
2.75 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4642.9 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 4421.9 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.935 |
|
|
|
2 |
N |
0.848 |
|
|
|
3 |
N |
-0.220 |
|
|
|
4 |
H |
0.307 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.937 |
-0.564 |
0.000 |
2.017 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.587 |
-1.720 |
0.000 |
y |
-1.720 |
-20.277 |
0.002 |
z |
0.000 |
0.002 |
-17.556 |
|
Traceless |
| x | y | z |
x |
4.330 |
-1.720 |
0.000 |
y |
-1.720 |
-4.205 |
0.002 |
z |
0.000 |
0.002 |
-0.124 |
|
Polar |
3z2-r2 | -0.249 |
x2-y2 | 5.690 |
xy | -1.720 |
xz | 0.000 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.376 |
-1.110 |
0.000 |
y |
-1.110 |
6.096 |
-0.001 |
z |
0.000 |
-0.001 |
1.963 |
<r2> (average value of r
2) Å
2
<r2> |
34.254 |
(<r2>)1/2 |
5.853 |