Vibrational Frequencies calculated at B97D3/6-31G
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 |
2884 |
2884 |
163.48 |
431.62 |
0.16 |
0.27 |
2 |
A1 |
1793 |
1793 |
7.37 |
32.25 |
0.27 |
0.43 |
3 |
A1 |
1516 |
1516 |
34.77 |
27.97 |
0.37 |
0.54 |
4 |
B1 |
1050 |
1050 |
150.59 |
6.14 |
0.75 |
0.86 |
5 |
B2 |
2771 |
2771 |
410.19 |
556.13 |
0.75 |
0.86 |
6 |
B2 |
1328 |
1328 |
21.40 |
32.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5671.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5671.1 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 B97D3/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.378 |
|
|
|
2 |
N |
-0.186 |
|
|
|
3 |
H |
0.282 |
|
|
|
4 |
H |
0.282 |
|
|
|
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 |
-3.304 |
3.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.873 |
0.000 |
0.000 |
y |
0.000 |
-11.580 |
0.000 |
z |
0.000 |
0.000 |
-12.431 |
|
Traceless |
| x | y | z |
x |
0.132 |
0.000 |
0.000 |
y |
0.000 |
0.571 |
0.000 |
z |
0.000 |
0.000 |
-0.704 |
|
Polar |
3z2-r2 | -1.407 |
x2-y2 | -0.293 |
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 |
0.854 |
0.000 |
0.000 |
y |
0.000 |
2.159 |
0.000 |
z |
0.000 |
0.000 |
3.643 |
<r2> (average value of r
2) Å
2
<r2> |
16.978 |
(<r2>)1/2 |
4.120 |