Vibrational Frequencies calculated at B3LYP/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 |
3881 |
3747 |
211.99 |
|
|
|
| 2 |
Σ |
2892 |
2791 |
14.05 |
|
|
|
| 3 |
Σ |
1839 |
1776 |
49.93 |
|
|
|
| 4 |
Π |
750 |
724 |
0.14 |
|
|
|
| 4 |
Π |
750 |
724 |
0.14 |
|
|
|
| 5 |
Π |
486 |
469 |
151.37 |
|
|
|
| 5 |
Π |
486 |
469 |
151.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5541.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5349.8 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 B3LYP/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.203 |
|
|
|
| 2 |
N |
-0.385 |
|
|
|
| 3 |
H |
-0.030 |
|
|
|
| 4 |
H |
0.212 |
|
|
|
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 |
0.028 |
0.028 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.215 |
0.000 |
0.000 |
| y |
0.000 |
-13.215 |
0.000 |
| z |
0.000 |
0.000 |
-8.137 |
|
| Traceless |
| | x | y | z |
| x |
-2.539 |
0.000 |
0.000 |
| y |
0.000 |
-2.539 |
0.000 |
| z |
0.000 |
0.000 |
5.078 |
|
| Polar |
| 3z2-r2 | 10.156 |
| 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 |
1.988 |
0.000 |
0.000 |
| y |
0.000 |
1.988 |
0.000 |
| z |
0.000 |
0.000 |
4.229 |
<r2> (average value of r
2) Å
2
| <r2> |
17.471 |
| (<r2>)1/2 |
4.180 |