Vibrational Frequencies calculated at B2PLYP/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 |
3897 |
3720 |
209.06 |
|
|
|
| 2 |
Σ |
2914 |
2781 |
10.44 |
|
|
|
| 3 |
Σ |
1820 |
1737 |
35.88 |
|
|
|
| 4 |
Π |
747 |
713 |
0.61 |
|
|
|
| 4 |
Π |
747 |
713 |
0.61 |
|
|
|
| 5 |
Π |
455 |
435 |
147.76 |
|
|
|
| 5 |
Π |
455 |
435 |
147.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5518.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5266.6 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.192 |
|
|
|
| 2 |
N |
-0.380 |
|
|
|
| 3 |
H |
-0.022 |
|
|
|
| 4 |
H |
0.211 |
|
|
|
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 |
0.102 |
0.102 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.243 |
0.000 |
0.000 |
| y |
0.000 |
-13.243 |
0.000 |
| z |
0.000 |
0.000 |
-8.180 |
|
| Traceless |
| | x | y | z |
| x |
-2.531 |
0.000 |
0.000 |
| y |
0.000 |
-2.531 |
0.000 |
| z |
0.000 |
0.000 |
5.063 |
|
| Polar |
| 3z2-r2 | 10.126 |
| 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 |
1.958 |
0.000 |
0.000 |
| y |
0.000 |
1.958 |
0.000 |
| z |
0.000 |
0.000 |
4.262 |
<r2> (average value of r
2) Å
2
| <r2> |
17.524 |
| (<r2>)1/2 |
4.186 |