Vibrational Frequencies calculated at B3LYP/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3784 |
3687 |
0.00 |
|
|
|
2 |
A' |
944 |
920 |
0.00 |
|
|
|
3 |
A' |
852 |
830 |
0.00 |
|
|
|
4 |
A" |
664 |
647 |
220.97 |
|
|
|
5 |
A" |
480 |
468 |
494.83 |
|
|
|
6 |
E' |
3785 |
3688 |
73.42 |
|
|
|
6 |
E' |
3785 |
3688 |
73.41 |
|
|
|
7 |
E' |
1414 |
1378 |
406.42 |
|
|
|
7 |
E' |
1414 |
1378 |
406.34 |
|
|
|
8 |
E' |
938 |
914 |
293.25 |
|
|
|
8 |
E' |
938 |
914 |
293.26 |
|
|
|
9 |
E' |
406 |
396 |
43.82 |
|
|
|
9 |
E' |
406 |
396 |
43.82 |
|
|
|
10 |
E" |
547 |
533 |
0.00 |
|
|
|
10 |
E" |
547 |
533 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10451.6 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10185.1 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.228 |
|
|
|
2 |
O |
-0.462 |
|
|
|
3 |
O |
-0.462 |
|
|
|
4 |
O |
-0.462 |
|
|
|
5 |
H |
0.387 |
|
|
|
6 |
H |
0.387 |
|
|
|
7 |
H |
0.387 |
|
|
|
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 |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.539 |
0.000 |
0.000 |
y |
0.000 |
-20.539 |
0.000 |
z |
0.000 |
0.000 |
-23.655 |
|
Traceless |
| x | y | z |
x |
1.558 |
0.000 |
0.000 |
y |
0.000 |
1.558 |
0.000 |
z |
0.000 |
0.000 |
-3.117 |
|
Polar |
3z2-r2 | -6.233 |
x2-y2 | 0.000 |
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 |
3.864 |
0.000 |
0.000 |
y |
0.000 |
3.864 |
0.000 |
z |
0.000 |
0.000 |
2.050 |
<r2> (average value of r
2) Å
2
<r2> |
60.566 |
(<r2>)1/2 |
7.782 |