Vibrational Frequencies calculated at TPSSh/6-31G
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 |
1834 |
1765 |
300.91 |
|
|
|
2 |
A1 |
1040 |
1001 |
133.07 |
|
|
|
3 |
A1 |
772 |
743 |
103.48 |
|
|
|
4 |
A1 |
665 |
640 |
96.65 |
|
|
|
5 |
B1 |
699 |
672 |
33.80 |
|
|
|
6 |
B1 |
273 |
262 |
84.61 |
|
|
|
7 |
B2 |
1097 |
1056 |
308.92 |
|
|
|
8 |
B2 |
600 |
577 |
70.68 |
|
|
|
9 |
B2 |
514 |
495 |
16.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3747.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3605.0 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 TPSSh/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.645 |
|
|
|
2 |
O |
-0.358 |
|
|
|
3 |
Be |
0.745 |
|
|
|
4 |
O |
-0.516 |
|
|
|
5 |
O |
-0.516 |
|
|
|
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 |
-6.414 |
6.414 |
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 |
2.285 |
0.000 |
0.000 |
y |
0.000 |
3.319 |
0.000 |
z |
0.000 |
0.000 |
6.189 |
<r2> (average value of r
2) Å
2
<r2> |
70.920 |
(<r2>)1/2 |
8.421 |