Vibrational Frequencies calculated at PBEPBEultrafine/daug-cc-pVTZ
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' |
3885 |
3885 |
107.14 |
151.22 |
0.19 |
0.32 |
2 |
A' |
1242 |
1242 |
108.48 |
5.45 |
0.68 |
0.81 |
3 |
A' |
352 |
352 |
157.56 |
4.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2739.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2739.4 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.260 |
|
|
|
2 |
Be |
0.129 |
|
|
|
3 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.991 |
-0.595 |
0.000 |
1.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.379 |
1.556 |
0.000 |
y |
1.556 |
-12.430 |
0.000 |
z |
0.000 |
0.000 |
-12.389 |
|
Traceless |
| x | y | z |
x |
1.030 |
1.556 |
0.000 |
y |
1.556 |
-0.546 |
0.000 |
z |
0.000 |
0.000 |
-0.485 |
|
Polar |
3z2-r2 | -0.969 |
x2-y2 | 1.051 |
xy | 1.556 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.690 |
0.072 |
0.000 |
y |
0.072 |
5.019 |
0.000 |
z |
0.000 |
0.000 |
5.467 |
<r2> (average value of r
2) Å
2
<r2> |
14.506 |
(<r2>)1/2 |
3.809 |