Vibrational Frequencies calculated at M06-2X/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 |
2862 |
2862 |
0.06 |
|
|
|
2 |
A1 |
2156 |
2156 |
18.18 |
|
|
|
3 |
A1 |
1362 |
1362 |
3.08 |
|
|
|
4 |
A1 |
1152 |
1152 |
2.42 |
|
|
|
5 |
A1 |
737 |
737 |
2.54 |
|
|
|
6 |
A2 |
1316 |
1316 |
0.00 |
|
|
|
7 |
A2 |
692 |
692 |
0.00 |
|
|
|
8 |
B1 |
2155 |
2155 |
48.69 |
|
|
|
9 |
B1 |
805 |
805 |
2.30 |
|
|
|
10 |
B2 |
2821 |
2821 |
40.15 |
|
|
|
11 |
B2 |
1370 |
1370 |
217.79 |
|
|
|
12 |
B2 |
570 |
570 |
36.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8999.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8999.6 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 M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.273 |
|
|
|
2 |
B |
-0.273 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.215 |
|
|
|
5 |
H |
0.058 |
|
|
|
6 |
H |
0.058 |
|
|
|
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 |
1.005 |
1.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.072 |
0.000 |
0.000 |
y |
0.000 |
-14.206 |
0.000 |
z |
0.000 |
0.000 |
-16.733 |
|
Traceless |
| x | y | z |
x |
1.397 |
0.000 |
0.000 |
y |
0.000 |
1.196 |
0.000 |
z |
0.000 |
0.000 |
-2.594 |
|
Polar |
3z2-r2 | -5.187 |
x2-y2 | 0.134 |
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 |
3.736 |
0.000 |
0.000 |
y |
0.000 |
5.907 |
0.000 |
z |
0.000 |
0.000 |
3.431 |
<r2> (average value of r
2) Å
2
<r2> |
24.306 |
(<r2>)1/2 |
4.930 |