Vibrational Frequencies calculated at B3PW91/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
2546 |
2452 |
0.00 |
|
|
|
| 2 |
A2" |
1146 |
1104 |
86.55 |
|
|
|
| 3 |
E' |
2683 |
2584 |
127.89 |
|
|
|
| 3 |
E' |
2683 |
2584 |
127.88 |
|
|
|
| 4 |
E' |
1188 |
1144 |
13.00 |
|
|
|
| 4 |
E' |
1188 |
1144 |
12.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5716.0 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5505.1 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 B3PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.012 |
|
|
|
| 2 |
H |
-0.004 |
|
|
|
| 3 |
H |
-0.004 |
|
|
|
| 4 |
H |
-0.004 |
|
|
|
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 |
-9.286 |
0.000 |
0.000 |
| y |
0.000 |
-9.286 |
0.000 |
| z |
0.000 |
0.000 |
-7.167 |
|
| Traceless |
| | x | y | z |
| x |
-1.060 |
0.000 |
0.000 |
| y |
0.000 |
-1.060 |
0.000 |
| z |
0.000 |
0.000 |
2.120 |
|
| Polar |
| 3z2-r2 | 4.239 |
| 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 |
2.730 |
0.000 |
0.000 |
| y |
0.000 |
2.730 |
0.000 |
| z |
0.000 |
0.000 |
1.400 |
<r2> (average value of r
2) Å
2
| <r2> |
9.628 |
| (<r2>)1/2 |
3.103 |