Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
4043 |
4043 |
147.46 |
107.31 |
0.18 |
0.30 |
2 |
A' |
1278 |
1278 |
121.47 |
3.93 |
0.69 |
0.82 |
3 |
A' |
343 |
343 |
174.24 |
4.18 |
0.70 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 2831.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2831.8 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.193 |
|
|
|
2 |
Be |
-0.009 |
|
|
|
3 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.983 |
-0.655 |
0.000 |
1.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.336 |
1.510 |
-0.001 |
y |
1.510 |
-12.332 |
-0.036 |
z |
-0.001 |
-0.036 |
-12.221 |
|
Traceless |
| x | y | z |
x |
0.940 |
1.510 |
-0.001 |
y |
1.510 |
-0.553 |
-0.036 |
z |
-0.001 |
-0.036 |
-0.387 |
|
Polar |
3z2-r2 | -0.774 |
x2-y2 | 0.995 |
xy | 1.510 |
xz | -0.001 |
yz | -0.036 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.306 |
0.043 |
-0.000 |
y |
0.043 |
4.481 |
0.001 |
z |
-0.000 |
0.001 |
5.123 |
<r2> (average value of r
2) Å
2
<r2> |
14.355 |
(<r2>)1/2 |
3.789 |