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 |
2632 |
2535 |
35.48 |
|
|
|
2 |
A1 |
2143 |
2064 |
86.84 |
|
|
|
3 |
A1 |
1384 |
1333 |
41.39 |
|
|
|
4 |
A1 |
1005 |
968 |
0.06 |
|
|
|
5 |
A2 |
695 |
670 |
0.00 |
|
|
|
6 |
B1 |
2752 |
2650 |
80.74 |
|
|
|
7 |
B1 |
1042 |
1004 |
0.27 |
|
|
|
8 |
B2 |
2020 |
1946 |
0.47 |
|
|
|
9 |
B2 |
717 |
691 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7195.5 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6930.0 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 |
-0.253 |
|
|
|
2 |
H |
0.100 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
H |
0.027 |
|
|
|
5 |
H |
0.027 |
|
|
|
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 |
-1.348 |
1.348 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.254 |
0.000 |
0.000 |
y |
0.000 |
-9.873 |
0.000 |
z |
0.000 |
0.000 |
-8.358 |
|
Traceless |
| x | y | z |
x |
-1.139 |
0.000 |
0.000 |
y |
0.000 |
-0.567 |
0.000 |
z |
0.000 |
0.000 |
1.706 |
|
Polar |
3z2-r2 | 3.411 |
x2-y2 | -0.381 |
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 |
2.665 |
0.000 |
0.000 |
y |
0.000 |
2.382 |
0.000 |
z |
0.000 |
0.000 |
3.594 |
<r2> (average value of r
2) Å
2
<r2> |
11.869 |
(<r2>)1/2 |
3.445 |