Vibrational Frequencies calculated at B3PW91/aug-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' |
4019 |
3878 |
130.79 |
110.90 |
0.18 |
0.30 |
2 |
A' |
1271 |
1226 |
124.48 |
4.10 |
0.67 |
0.80 |
3 |
A' |
346 |
334 |
164.90 |
4.85 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2817.8 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 2719.4 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.295 |
|
|
|
2 |
Be |
0.192 |
|
|
|
3 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.990 |
-0.597 |
0.000 |
1.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.142 |
1.544 |
0.000 |
y |
1.544 |
-12.305 |
0.000 |
z |
0.000 |
0.000 |
-12.088 |
|
Traceless |
| x | y | z |
x |
1.054 |
1.544 |
0.000 |
y |
1.544 |
-0.690 |
0.000 |
z |
0.000 |
0.000 |
-0.364 |
|
Polar |
3z2-r2 | -0.729 |
x2-y2 | 1.163 |
xy | 1.544 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.433 |
0.062 |
0.000 |
y |
0.062 |
4.554 |
0.000 |
z |
0.000 |
0.000 |
5.215 |
<r2> (average value of r
2) Å
2
<r2> |
14.289 |
(<r2>)1/2 |
3.780 |