Vibrational Frequencies calculated at TPSSh/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 |
3945 |
3800 |
32.36 |
|
|
|
| 2 |
A1 |
747 |
719 |
14.71 |
|
|
|
| 3 |
A1 |
584 |
562 |
162.65 |
|
|
|
| 4 |
A1 |
316 |
305 |
7.98 |
|
|
|
| 5 |
A2 |
200i |
193i |
0.00 |
|
|
|
| 6 |
B1 |
372 |
359 |
93.09 |
|
|
|
| 7 |
B2 |
3943 |
3798 |
107.02 |
|
|
|
| 8 |
B2 |
1529 |
1473 |
331.58 |
|
|
|
| 9 |
B2 |
469 |
452 |
338.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5852.9 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5637.6 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 TPSSh/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Be |
0.514 |
|
|
|
| 2 |
O |
-0.679 |
|
|
|
| 3 |
O |
-0.679 |
|
|
|
| 4 |
H |
0.423 |
|
|
|
| 5 |
H |
0.423 |
|
|
|
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 |
-2.622 |
2.622 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.209 |
0.000 |
0.000 |
| y |
0.000 |
3.750 |
0.000 |
| z |
0.000 |
0.000 |
2.393 |
<r2> (average value of r
2) Å
2
| <r2> |
51.606 |
| (<r2>)1/2 |
7.184 |