Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3908 |
3868 |
110.30 |
94.96 |
0.27 |
0.43 |
2 |
A' |
1266 |
1253 |
72.76 |
11.18 |
0.22 |
0.36 |
3 |
A' |
362 |
359 |
157.07 |
7.27 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 2768.1 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2739.6 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 PBEPBEultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.093 |
|
|
|
2 |
Be |
-0.211 |
|
|
|
3 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.049 |
-0.842 |
0.000 |
1.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.620 |
1.486 |
0.000 |
y |
1.486 |
-11.748 |
0.000 |
z |
0.000 |
0.000 |
-11.716 |
|
Traceless |
| x | y | z |
x |
1.112 |
1.486 |
0.000 |
y |
1.486 |
-0.580 |
0.000 |
z |
0.000 |
0.000 |
-0.532 |
|
Polar |
3z2-r2 | -1.064 |
x2-y2 | 1.128 |
xy | 1.486 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.280 |
0.130 |
0.000 |
y |
0.130 |
3.739 |
0.000 |
z |
0.000 |
0.000 |
4.016 |
<r2> (average value of r
2) Å
2
<r2> |
14.030 |
(<r2>)1/2 |
3.746 |