Vibrational Frequencies calculated at LSDA/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 |
A1 |
3046 |
2989 |
61.90 |
|
|
|
2 |
A1 |
1675 |
1644 |
11.71 |
|
|
|
3 |
A1 |
1300 |
1276 |
10.34 |
|
|
|
4 |
A2 |
1236 |
1213 |
0.00 |
|
|
|
5 |
B2 |
2921 |
2867 |
173.20 |
|
|
|
6 |
B2 |
1490 |
1462 |
57.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5834.0 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5724.9 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.244 |
|
|
|
2 |
N |
-0.244 |
|
|
|
3 |
H |
0.244 |
|
|
|
4 |
H |
0.244 |
|
|
|
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 |
2.933 |
2.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.926 |
0.000 |
0.000 |
y |
0.000 |
-12.351 |
0.000 |
z |
0.000 |
0.000 |
-11.623 |
|
Traceless |
| x | y | z |
x |
0.061 |
0.000 |
0.000 |
y |
0.000 |
-0.577 |
0.000 |
z |
0.000 |
0.000 |
0.516 |
|
Polar |
3z2-r2 | 1.031 |
x2-y2 | 0.425 |
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 |
1.051 |
0.000 |
0.000 |
y |
0.000 |
3.156 |
0.000 |
z |
0.000 |
0.000 |
2.185 |
<r2> (average value of r
2) Å
2
<r2> |
16.642 |
(<r2>)1/2 |
4.079 |