Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3925 |
3925 |
107.03 |
96.91 |
0.26 |
0.41 |
2 |
A' |
1233 |
1233 |
69.49 |
15.82 |
0.20 |
0.33 |
3 |
A' |
367 |
367 |
146.67 |
5.26 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 2762.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2762.5 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.157 |
|
|
|
2 |
Be |
-0.149 |
|
|
|
3 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.024 |
-0.833 |
0.000 |
1.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.550 |
1.551 |
0.000 |
y |
1.551 |
-11.931 |
0.000 |
z |
0.000 |
0.000 |
-11.692 |
|
Traceless |
| x | y | z |
x |
1.261 |
1.551 |
0.000 |
y |
1.551 |
-0.810 |
0.000 |
z |
0.000 |
0.000 |
-0.451 |
|
Polar |
3z2-r2 | -0.903 |
x2-y2 | 1.381 |
xy | 1.551 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.480 |
0.080 |
0.000 |
y |
0.080 |
3.775 |
0.000 |
z |
0.000 |
0.000 |
4.243 |
<r2> (average value of r
2) Å
2
<r2> |
14.104 |
(<r2>)1/2 |
3.756 |