Vibrational Frequencies calculated at PBE1PBE/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 |
2606 |
2484 |
0.00 |
|
|
|
2 |
A1 |
1209 |
1152 |
0.00 |
|
|
|
3 |
A1 |
877 |
836 |
0.00 |
|
|
|
4 |
B1 |
555 |
529 |
0.00 |
|
|
|
5 |
B2 |
2585 |
2463 |
66.47 |
|
|
|
6 |
B2 |
1141 |
1087 |
3.14 |
|
|
|
7 |
E |
2658 |
2533 |
76.94 |
|
|
|
7 |
E |
2658 |
2533 |
76.94 |
|
|
|
8 |
E |
987 |
940 |
27.43 |
|
|
|
8 |
E |
987 |
940 |
27.43 |
|
|
|
9 |
E |
394 |
376 |
1.62 |
|
|
|
9 |
E |
394 |
376 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8524.2 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8124.4 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.037 |
|
|
|
2 |
B |
-0.037 |
|
|
|
3 |
H |
0.018 |
|
|
|
4 |
H |
0.018 |
|
|
|
5 |
H |
0.018 |
|
|
|
6 |
H |
0.018 |
|
|
|
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 |
-14.224 |
0.000 |
0.000 |
y |
0.000 |
-14.224 |
0.000 |
z |
0.000 |
0.000 |
-16.079 |
|
Traceless |
| x | y | z |
x |
0.927 |
0.000 |
0.000 |
y |
0.000 |
0.927 |
0.000 |
z |
0.000 |
0.000 |
-1.855 |
|
Polar |
3z2-r2 | -3.710 |
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 |
3.206 |
0.000 |
0.000 |
y |
0.000 |
3.206 |
0.000 |
z |
0.000 |
0.000 |
5.260 |
<r2> (average value of r
2) Å
2
<r2> |
28.681 |
(<r2>)1/2 |
5.355 |