Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
2584 |
2472 |
0.00 |
|
|
|
2 |
A2" |
1148 |
1098 |
92.26 |
|
|
|
3 |
E' |
2722 |
2604 |
131.10 |
|
|
|
3 |
E' |
2722 |
2604 |
131.11 |
|
|
|
4 |
E' |
1204 |
1151 |
14.20 |
|
|
|
4 |
E' |
1204 |
1151 |
14.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5791.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5540.2 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.018 |
|
|
|
2 |
H |
0.006 |
|
|
|
3 |
H |
0.006 |
|
|
|
4 |
H |
0.006 |
|
|
|
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 |
0.001 |
-0.011 |
0.000 |
0.011 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.011 |
0.000 |
0.000 |
y |
0.000 |
-9.011 |
0.000 |
z |
0.000 |
0.000 |
-7.003 |
|
Traceless |
| x | y | z |
x |
-1.004 |
0.000 |
0.000 |
y |
0.000 |
-1.004 |
0.000 |
z |
0.000 |
0.000 |
2.009 |
|
Polar |
3z2-r2 | 4.017 |
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 |
2.374 |
0.000 |
0.000 |
y |
0.000 |
2.374 |
0.000 |
z |
0.000 |
0.000 |
1.181 |
<r2> (average value of r
2) Å
2
<r2> |
9.501 |
(<r2>)1/2 |
3.082 |