Vibrational Frequencies calculated at SVWN/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 |
A1 |
3046 |
3014 |
55.45 |
|
|
|
2 |
A1 |
1665 |
1647 |
11.96 |
|
|
|
3 |
A1 |
1280 |
1266 |
6.30 |
|
|
|
4 |
A2 |
1239 |
1226 |
0.00 |
|
|
|
5 |
B2 |
2922 |
2891 |
152.20 |
|
|
|
6 |
B2 |
1483 |
1467 |
57.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5816.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5756.3 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.182 |
|
|
|
2 |
N |
-0.182 |
|
|
|
3 |
H |
0.182 |
|
|
|
4 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.991 |
2.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.973 |
0.000 |
0.000 |
y |
0.000 |
-12.543 |
0.000 |
z |
0.000 |
0.000 |
-11.665 |
|
Traceless |
| x | y | z |
x |
0.131 |
0.000 |
0.000 |
y |
0.000 |
-0.724 |
0.000 |
z |
0.000 |
0.000 |
0.593 |
|
Polar |
3z2-r2 | 1.186 |
x2-y2 | 0.570 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.195 |
0.000 |
0.000 |
y |
0.000 |
3.255 |
0.000 |
z |
0.000 |
0.000 |
2.244 |
<r2> (average value of r
2) Å
2
<r2> |
16.628 |
(<r2>)1/2 |
4.078 |