Vibrational Frequencies calculated at LSDA/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 |
3899 |
3492 |
173.76 |
|
|
|
| 2 |
Σ |
3210 |
2875 |
27.55 |
|
|
|
| 3 |
Σ |
2001 |
1792 |
10.53 |
|
|
|
| 4 |
Π |
768 |
688 |
0.67 |
|
|
|
| 4 |
Π |
768 |
688 |
0.67 |
|
|
|
| 5 |
Π |
587 |
526 |
93.50 |
|
|
|
| 5 |
Π |
587 |
526 |
93.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5910.9 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 5293.2 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 LSDA/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.146 |
|
|
|
| 2 |
N |
-0.392 |
|
|
|
| 3 |
H |
0.008 |
|
|
|
| 4 |
H |
0.238 |
|
|
|
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 |
0.933 |
0.933 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.253 |
0.000 |
0.000 |
| y |
0.000 |
-11.253 |
0.000 |
| z |
0.000 |
0.000 |
-7.714 |
|
| Traceless |
| | x | y | z |
| x |
-1.770 |
0.000 |
0.000 |
| y |
0.000 |
-1.770 |
0.000 |
| z |
0.000 |
0.000 |
3.539 |
|
| Polar |
| 3z2-r2 | 7.078 |
| 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 |
0.428 |
0.000 |
0.000 |
| y |
0.000 |
0.428 |
0.000 |
| z |
0.000 |
0.000 |
2.525 |
<r2> (average value of r
2) Å
2
| <r2> |
16.602 |
| (<r2>)1/2 |
4.075 |