Vibrational Frequencies calculated at HF/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 |
A1 |
1974 |
1779 |
566.31 |
|
|
|
2 |
A1 |
1089 |
982 |
195.18 |
|
|
|
3 |
A1 |
905 |
815 |
219.27 |
|
|
|
4 |
A1 |
764 |
688 |
81.31 |
|
|
|
5 |
B1 |
811 |
731 |
111.63 |
|
|
|
6 |
B1 |
308 |
277 |
105.35 |
|
|
|
7 |
B2 |
1181 |
1064 |
604.26 |
|
|
|
8 |
B2 |
834 |
751 |
6.64 |
|
|
|
9 |
B2 |
574 |
518 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4218.8 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 3802.8 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.464 |
|
|
|
2 |
O |
-0.142 |
|
|
|
3 |
Be |
0.681 |
|
|
|
4 |
O |
-0.502 |
|
|
|
5 |
O |
-0.502 |
|
|
|
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 |
-8.033 |
8.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.433 |
0.000 |
0.000 |
y |
0.000 |
-35.522 |
0.000 |
z |
0.000 |
0.000 |
-16.176 |
|
Traceless |
| x | y | z |
x |
1.416 |
0.000 |
0.000 |
y |
0.000 |
-15.218 |
0.000 |
z |
0.000 |
0.000 |
13.802 |
|
Polar |
3z2-r2 | 27.604 |
x2-y2 | 11.089 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.992 |
0.000 |
0.000 |
y |
0.000 |
2.774 |
0.000 |
z |
0.000 |
0.000 |
5.173 |
<r2> (average value of r
2) Å
2
<r2> |
53.754 |
(<r2>)1/2 |
7.332 |