Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3960 |
3504 |
165.38 |
|
|
|
2 |
Σ |
3250 |
2876 |
18.37 |
|
|
|
3 |
Σ |
2043 |
1808 |
14.86 |
|
|
|
4 |
Π |
807 |
714 |
2.36 |
|
|
|
4 |
Π |
807 |
714 |
2.36 |
|
|
|
5 |
Π |
594 |
526 |
94.24 |
|
|
|
5 |
Π |
594 |
526 |
94.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6027.5 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 5334.3 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.202 |
|
|
|
2 |
N |
-0.416 |
|
|
|
3 |
H |
-0.012 |
|
|
|
4 |
H |
0.226 |
|
|
|
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 |
0.791 |
0.791 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.216 |
0.000 |
0.000 |
y |
0.000 |
-11.216 |
0.000 |
z |
0.000 |
0.000 |
-8.026 |
|
Traceless |
| x | y | z |
x |
-1.595 |
0.000 |
0.000 |
y |
0.000 |
-1.595 |
0.000 |
z |
0.000 |
0.000 |
3.190 |
|
Polar |
3z2-r2 | 6.380 |
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 |
0.416 |
0.000 |
0.000 |
y |
0.000 |
0.416 |
0.000 |
z |
0.000 |
0.000 |
2.548 |
<r2> (average value of r
2) Å
2
<r2> |
16.564 |
(<r2>)1/2 |
4.070 |