Vibrational Frequencies calculated at PBE1PBE/TZVP
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 |
3066 |
2942 |
116.73 |
400.29 |
0.14 |
0.24 |
2 |
A1 |
1765 |
1694 |
3.93 |
33.20 |
0.23 |
0.37 |
3 |
A1 |
1657 |
1590 |
32.18 |
20.41 |
0.49 |
0.65 |
4 |
B1 |
1044 |
1002 |
112.65 |
4.44 |
0.75 |
0.86 |
5 |
B2 |
3034 |
2912 |
144.28 |
511.86 |
0.75 |
0.86 |
6 |
B2 |
1354 |
1299 |
11.52 |
18.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5959.5 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5718.8 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.098 |
|
|
|
2 |
N |
-0.281 |
|
|
|
3 |
H |
0.189 |
|
|
|
4 |
H |
0.189 |
|
|
|
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 |
-3.488 |
3.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.023 |
0.000 |
0.000 |
y |
0.000 |
-11.617 |
0.000 |
z |
0.000 |
0.000 |
-12.576 |
|
Traceless |
| x | y | z |
x |
0.073 |
0.000 |
0.000 |
y |
0.000 |
0.683 |
0.000 |
z |
0.000 |
0.000 |
-0.756 |
|
Polar |
3z2-r2 | -1.512 |
x2-y2 | -0.406 |
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 |
1.307 |
0.000 |
0.000 |
y |
0.000 |
2.363 |
0.000 |
z |
0.000 |
0.000 |
3.842 |
<r2> (average value of r
2) Å
2
<r2> |
16.588 |
(<r2>)1/2 |
4.073 |