Vibrational Frequencies calculated at B3LYPultrafine/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 |
1885 |
1830 |
429.29 |
|
|
|
2 |
A1 |
1097 |
1065 |
117.91 |
|
|
|
3 |
A1 |
854 |
828 |
150.82 |
|
|
|
4 |
A1 |
721 |
699 |
83.84 |
|
|
|
5 |
B1 |
774 |
752 |
31.59 |
|
|
|
6 |
B1 |
296 |
287 |
74.19 |
|
|
|
7 |
B2 |
1196 |
1161 |
427.01 |
|
|
|
8 |
B2 |
709 |
688 |
74.99 |
|
|
|
9 |
B2 |
561 |
545 |
3.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4046.6 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 3926.8 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.189 |
|
|
|
2 |
O |
-0.363 |
|
|
|
3 |
Be |
0.281 |
|
|
|
4 |
O |
-0.553 |
|
|
|
5 |
O |
-0.553 |
|
|
|
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 |
-6.693 |
6.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.546 |
0.000 |
0.000 |
y |
0.000 |
-31.966 |
0.000 |
z |
0.000 |
0.000 |
-17.103 |
|
Traceless |
| x | y | z |
x |
-0.012 |
0.000 |
0.000 |
y |
0.000 |
-11.141 |
0.000 |
z |
0.000 |
0.000 |
11.154 |
|
Polar |
3z2-r2 | 22.307 |
x2-y2 | 7.420 |
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 |
3.426 |
0.000 |
0.000 |
y |
0.000 |
4.468 |
0.000 |
z |
0.000 |
0.000 |
6.415 |
<r2> (average value of r
2) Å
2
<r2> |
67.700 |
(<r2>)1/2 |
8.228 |