Vibrational Frequencies calculated at wB97X-D/CEP-31G
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' |
4168 |
4168 |
158.47 |
161.76 |
0.29 |
0.45 |
2 |
A' |
1266 |
1266 |
131.14 |
10.81 |
0.60 |
0.75 |
3 |
A' |
374 |
374 |
245.14 |
1.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2904.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2904.2 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-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.579 |
|
|
|
2 |
Be |
0.201 |
|
|
|
3 |
H |
0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.001 |
-1.381 |
0.000 |
1.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.982 |
0.001 |
0.000 |
y |
0.001 |
-10.774 |
0.000 |
z |
0.000 |
0.000 |
-11.982 |
|
Traceless |
| x | y | z |
x |
-0.604 |
0.001 |
0.000 |
y |
0.001 |
1.207 |
0.000 |
z |
0.000 |
0.000 |
-0.604 |
|
Polar |
3z2-r2 | -1.207 |
x2-y2 | -1.207 |
xy | 0.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.047 |
0.000 |
0.000 |
y |
0.000 |
3.727 |
0.000 |
z |
0.000 |
0.000 |
4.047 |
<r2> (average value of r
2) Å
2
<r2> |
11.927 |
(<r2>)1/2 |
3.453 |