Vibrational Frequencies calculated at wB97X-D/aug-cc-pVDZ
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 |
1929 |
1847 |
488.53 |
|
|
|
2 |
A1 |
1099 |
1052 |
128.88 |
|
|
|
3 |
A1 |
898 |
860 |
185.32 |
|
|
|
4 |
A1 |
737 |
706 |
77.83 |
|
|
|
5 |
B1 |
802 |
768 |
35.59 |
|
|
|
6 |
B1 |
290 |
278 |
81.49 |
|
|
|
7 |
B2 |
1230 |
1177 |
474.60 |
|
|
|
8 |
B2 |
789 |
756 |
52.72 |
|
|
|
9 |
B2 |
578 |
554 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4176.5 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 3998.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.238 |
|
|
|
2 |
O |
-0.388 |
|
|
|
3 |
Be |
0.274 |
|
|
|
4 |
O |
-0.562 |
|
|
|
5 |
O |
-0.562 |
|
|
|
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 |
-7.099 |
7.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.328 |
0.000 |
0.000 |
y |
0.000 |
-31.812 |
0.000 |
z |
0.000 |
0.000 |
-16.306 |
|
Traceless |
| x | y | z |
x |
-0.269 |
0.000 |
0.000 |
y |
0.000 |
-11.495 |
0.000 |
z |
0.000 |
0.000 |
11.764 |
|
Polar |
3z2-r2 | 23.528 |
x2-y2 | 7.484 |
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 |
3.351 |
0.000 |
0.000 |
y |
0.000 |
4.322 |
0.000 |
z |
0.000 |
0.000 |
6.114 |
<r2> (average value of r
2) Å
2
<r2> |
66.955 |
(<r2>)1/2 |
8.183 |