Vibrational Frequencies calculated at ROHF/6-311G*
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' |
3735 |
3195 |
28.10 |
|
|
|
2 |
A' |
2494 |
2134 |
570.75 |
|
|
|
3 |
A' |
1441 |
1233 |
52.67 |
|
|
|
4 |
A' |
1246 |
1066 |
273.82 |
|
|
|
5 |
A' |
570 |
488 |
18.72 |
|
|
|
6 |
A" |
670 |
573 |
4.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5077.9 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 4344.7 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 ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.607 |
|
|
|
2 |
N |
0.403 |
|
|
|
3 |
N |
-0.157 |
|
|
|
4 |
H |
0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.855 |
-0.098 |
0.000 |
1.858 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.082 |
-2.779 |
0.002 |
y |
-2.779 |
-19.668 |
-0.003 |
z |
0.002 |
-0.003 |
-17.182 |
|
Traceless |
| x | y | z |
x |
3.343 |
-2.779 |
0.002 |
y |
-2.779 |
-3.535 |
-0.003 |
z |
0.002 |
-0.003 |
0.193 |
|
Polar |
3z2-r2 | 0.385 |
x2-y2 | 4.585 |
xy | -2.779 |
xz | 0.002 |
yz | -0.003 |
|
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> |
32.849 |
(<r2>)1/2 |
5.731 |