Vibrational Frequencies calculated at wB97X-D/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
4005 |
4005 |
89.96 |
89.74 |
0.24 |
0.38 |
2 |
A' |
1232 |
1232 |
108.23 |
9.04 |
0.52 |
0.68 |
3 |
A' |
435 |
435 |
207.79 |
10.69 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2836.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2836.2 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 wB97X-D/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.646 |
|
|
|
2 |
Be |
0.217 |
|
|
|
3 |
H |
0.430 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.304 |
-0.539 |
0.000 |
1.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.550 |
1.844 |
0.000 |
y |
1.844 |
-12.434 |
0.000 |
z |
0.000 |
0.000 |
-11.923 |
|
Traceless |
| x | y | z |
x |
1.628 |
1.844 |
0.000 |
y |
1.844 |
-1.197 |
0.000 |
z |
0.000 |
0.000 |
-0.431 |
|
Polar |
3z2-r2 | -0.862 |
x2-y2 | 1.884 |
xy | 1.844 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.741 |
0.166 |
0.000 |
y |
0.166 |
3.856 |
0.000 |
z |
0.000 |
0.000 |
4.372 |
<r2> (average value of r
2) Å
2
<r2> |
11.761 |
(<r2>)1/2 |
3.429 |