Vibrational Frequencies calculated at B1B95/6-31G**
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 |
2676 |
2555 |
42.96 |
|
|
|
2 |
A1 |
2140 |
2043 |
87.43 |
|
|
|
3 |
A1 |
1297 |
1239 |
34.29 |
|
|
|
4 |
A1 |
947 |
904 |
2.50 |
|
|
|
5 |
A2 |
637 |
608 |
0.00 |
|
|
|
6 |
B1 |
2792 |
2665 |
89.91 |
|
|
|
7 |
B1 |
1069 |
1021 |
0.56 |
|
|
|
8 |
B2 |
2019 |
1928 |
3.35 |
|
|
|
9 |
B2 |
760 |
726 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7168.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6844.4 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.270 |
|
|
|
2 |
H |
0.090 |
|
|
|
3 |
H |
0.090 |
|
|
|
4 |
H |
0.045 |
|
|
|
5 |
H |
0.045 |
|
|
|
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 |
-1.226 |
1.226 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.984 |
0.000 |
0.000 |
y |
0.000 |
-9.409 |
0.000 |
z |
0.000 |
0.000 |
-8.338 |
|
Traceless |
| x | y | z |
x |
-1.111 |
0.000 |
0.000 |
y |
0.000 |
-0.248 |
0.000 |
z |
0.000 |
0.000 |
1.359 |
|
Polar |
3z2-r2 | 2.717 |
x2-y2 | -0.576 |
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 |
2.286 |
0.000 |
0.000 |
y |
0.000 |
1.947 |
0.000 |
z |
0.000 |
0.000 |
3.148 |
<r2> (average value of r
2) Å
2
<r2> |
11.700 |
(<r2>)1/2 |
3.421 |