Vibrational Frequencies calculated at B3LYP/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3979 |
3845 |
36.20 |
|
|
|
| 2 |
A1 |
757 |
732 |
9.76 |
|
|
|
| 3 |
A1 |
558 |
540 |
191.43 |
|
|
|
| 4 |
A1 |
327 |
316 |
2.89 |
|
|
|
| 5 |
A2 |
209i |
202i |
0.00 |
|
|
|
| 6 |
B1 |
384 |
371 |
92.43 |
|
|
|
| 7 |
B2 |
3977 |
3843 |
128.63 |
|
|
|
| 8 |
B2 |
1552 |
1499 |
354.70 |
|
|
|
| 9 |
B2 |
439 |
424 |
334.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5881.5 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5683.3 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 B3LYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Be |
0.484 |
|
|
|
| 2 |
O |
-0.664 |
|
|
|
| 3 |
O |
-0.664 |
|
|
|
| 4 |
H |
0.422 |
|
|
|
| 5 |
H |
0.422 |
|
|
|
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 |
-2.607 |
2.607 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.901 |
0.000 |
0.000 |
| y |
0.000 |
-14.107 |
0.000 |
| z |
0.000 |
0.000 |
-14.608 |
|
| Traceless |
| | x | y | z |
| x |
-2.543 |
0.000 |
0.000 |
| y |
0.000 |
1.647 |
0.000 |
| z |
0.000 |
0.000 |
0.896 |
|
| Polar |
| 3z2-r2 | 1.792 |
| x2-y2 | -2.794 |
| 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 |
2.126 |
0.000 |
0.000 |
| y |
0.000 |
3.703 |
0.000 |
| z |
0.000 |
0.000 |
2.309 |
<r2> (average value of r
2) Å
2
| <r2> |
51.364 |
| (<r2>)1/2 |
7.167 |