Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1937 |
1869 |
369.16 |
|
|
|
2 |
A1 |
1134 |
1094 |
108.74 |
|
|
|
3 |
A1 |
862 |
832 |
132.88 |
|
|
|
4 |
A1 |
734 |
708 |
80.66 |
|
|
|
5 |
B1 |
787 |
759 |
31.76 |
|
|
|
6 |
B1 |
304 |
293 |
68.78 |
|
|
|
7 |
B2 |
1234 |
1190 |
363.49 |
|
|
|
8 |
B2 |
715 |
690 |
83.01 |
|
|
|
9 |
B2 |
570 |
550 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4137.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3992.4 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.607 |
|
|
|
2 |
O |
-0.339 |
|
|
|
3 |
Be |
0.047 |
|
|
|
4 |
O |
-0.158 |
|
|
|
5 |
O |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-6.080 |
6.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
66.608 |
(<r2>)1/2 |
8.161 |