Vibrational Frequencies calculated at mPW1PW91/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3934 |
3730 |
185.42 |
|
|
|
2 |
Σ |
2926 |
2775 |
19.63 |
|
|
|
3 |
Σ |
1870 |
1773 |
45.44 |
|
|
|
4 |
Π |
750 |
711 |
1.03 |
|
|
|
4 |
Π |
750 |
711 |
1.03 |
|
|
|
5 |
Π |
497 |
471 |
130.57 |
|
|
|
5 |
Π |
497 |
471 |
130.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5611.0 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 5320.9 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.124 |
|
|
|
2 |
N |
-0.509 |
|
|
|
3 |
H |
0.041 |
|
|
|
4 |
H |
0.343 |
|
|
|
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 |
0.213 |
0.213 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.607 |
0.000 |
0.000 |
y |
0.000 |
-12.607 |
0.000 |
z |
0.000 |
0.000 |
-7.584 |
|
Traceless |
| x | y | z |
x |
-2.511 |
0.000 |
0.000 |
y |
0.000 |
-2.511 |
0.000 |
z |
0.000 |
0.000 |
5.023 |
|
Polar |
3z2-r2 | 10.046 |
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 |
1.518 |
0.000 |
0.000 |
y |
0.000 |
1.518 |
0.000 |
z |
0.000 |
0.000 |
3.831 |
<r2> (average value of r
2) Å
2
<r2> |
17.148 |
(<r2>)1/2 |
4.141 |