Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3897 |
3747 |
218.87 |
|
|
|
2 |
Σ |
2894 |
2783 |
13.11 |
|
|
|
3 |
Σ |
1851 |
1780 |
44.92 |
|
|
|
4 |
Π |
736 |
708 |
2.05 |
|
|
|
4 |
Π |
736 |
708 |
2.05 |
|
|
|
5 |
Π |
463 |
445 |
108.23 |
|
|
|
5 |
Π |
463 |
445 |
108.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5520.1 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5307.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.077 |
|
|
|
2 |
N |
-0.056 |
|
|
|
3 |
H |
0.020 |
|
|
|
4 |
H |
0.113 |
|
|
|
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 |
0.293 |
0.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.871 |
0.000 |
0.000 |
y |
0.000 |
-12.871 |
0.000 |
z |
0.000 |
0.000 |
-7.789 |
|
Traceless |
| x | y | z |
x |
-2.541 |
0.000 |
0.000 |
y |
0.000 |
-2.541 |
0.000 |
z |
0.000 |
0.000 |
5.082 |
|
Polar |
3z2-r2 | 10.165 |
x2-y2 | 0.000 |
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 |
1.814 |
0.000 |
0.000 |
y |
0.000 |
1.814 |
0.000 |
z |
0.000 |
0.000 |
3.953 |
<r2> (average value of r
2) Å
2
<r2> |
17.369 |
(<r2>)1/2 |
4.168 |