Vibrational Frequencies calculated at LSDA/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 |
Σ |
3797 |
3753 |
223.25 |
|
|
|
2 |
Σ |
2826 |
2793 |
5.07 |
|
|
|
3 |
Σ |
1815 |
1794 |
39.36 |
|
|
|
4 |
Π |
706 |
697 |
1.62 |
|
|
|
4 |
Π |
706 |
697 |
1.62 |
|
|
|
5 |
Π |
481 |
476 |
142.46 |
|
|
|
5 |
Π |
481 |
476 |
142.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5405.6 cm
-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 5342.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.137 |
|
|
|
2 |
N |
-0.368 |
|
|
|
3 |
H |
0.002 |
|
|
|
4 |
H |
0.228 |
|
|
|
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 |
0.181 |
0.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.316 |
0.000 |
0.000 |
y |
0.000 |
-13.316 |
0.000 |
z |
0.000 |
0.000 |
-7.915 |
|
Traceless |
| x | y | z |
x |
-2.701 |
0.000 |
0.000 |
y |
0.000 |
-2.701 |
0.000 |
z |
0.000 |
0.000 |
5.401 |
|
Polar |
3z2-r2 | 10.803 |
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 |
2.034 |
0.000 |
0.000 |
y |
0.000 |
2.034 |
0.000 |
z |
0.000 |
0.000 |
4.334 |
<r2> (average value of r
2) Å
2
<r2> |
17.561 |
(<r2>)1/2 |
4.191 |