Vibrational Frequencies calculated at B3LYP/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
1091 |
1055 |
0.00 |
|
|
|
2 |
Σu |
1474 |
1424 |
434.82 |
|
|
|
3 |
Πu |
498 |
481 |
58.45 |
|
|
|
3 |
Πu |
414 |
400 |
74.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1738.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1679.8 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.370 |
|
|
|
2 |
O |
-0.185 |
|
|
|
3 |
O |
-0.185 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
0.000 |
0.000 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.999 |
0.000 |
0.000 |
y |
0.000 |
-13.990 |
0.000 |
z |
0.000 |
0.000 |
-20.104 |
|
Traceless |
| x | y | z |
x |
2.049 |
0.000 |
0.000 |
y |
0.000 |
3.561 |
0.000 |
z |
0.000 |
0.000 |
-5.610 |
|
Polar |
3z2-r2 | -11.220 |
x2-y2 | -1.009 |
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 |
1.507 |
0.000 |
0.000 |
y |
0.000 |
1.625 |
0.000 |
z |
0.000 |
0.000 |
5.793 |
<r2> (average value of r
2) Å
2
<r2> |
35.628 |
(<r2>)1/2 |
5.969 |