Vibrational Frequencies calculated at B2PLYP/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 |
3982 |
3982 |
151.83 |
|
|
|
2 |
Σ |
3280 |
3280 |
19.15 |
|
|
|
3 |
Σ |
2025 |
2025 |
6.19 |
|
|
|
4 |
Π |
810 |
810 |
1.73 |
|
|
|
4 |
Π |
810 |
810 |
1.73 |
|
|
|
5 |
Π |
620 |
620 |
89.83 |
|
|
|
5 |
Π |
620 |
620 |
89.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6073.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6073.7 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.203 |
|
|
|
2 |
N |
-0.402 |
|
|
|
3 |
H |
-0.023 |
|
|
|
4 |
H |
0.221 |
|
|
|
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 |
0.914 |
0.914 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.208 |
0.000 |
0.000 |
y |
0.000 |
-11.208 |
0.000 |
z |
0.000 |
0.000 |
-8.259 |
|
Traceless |
| x | y | z |
x |
-1.475 |
0.000 |
0.000 |
y |
0.000 |
-1.475 |
0.000 |
z |
0.000 |
0.000 |
2.949 |
|
Polar |
3z2-r2 | 5.898 |
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 |
0.398 |
0.000 |
0.000 |
y |
0.000 |
0.398 |
0.000 |
z |
0.000 |
0.000 |
2.555 |
<r2> (average value of r
2) Å
2
<r2> |
16.611 |
(<r2>)1/2 |
4.076 |