Vibrational Frequencies calculated at wB97X-D/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 |
2655 |
2655 |
45.39 |
|
|
|
2 |
A1 |
2095 |
2095 |
95.02 |
|
|
|
3 |
A1 |
1281 |
1281 |
29.88 |
|
|
|
4 |
A1 |
891 |
891 |
6.50 |
|
|
|
5 |
A2 |
613 |
613 |
0.00 |
|
|
|
6 |
B1 |
2768 |
2768 |
104.10 |
|
|
|
7 |
B1 |
1087 |
1087 |
0.29 |
|
|
|
8 |
B2 |
1966 |
1966 |
0.94 |
|
|
|
9 |
B2 |
781 |
781 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7068.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7068.0 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 wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.174 |
|
|
|
2 |
H |
0.059 |
|
|
|
3 |
H |
0.059 |
|
|
|
4 |
H |
0.028 |
|
|
|
5 |
H |
0.028 |
|
|
|
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 |
-1.233 |
1.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.093 |
0.000 |
0.000 |
y |
0.000 |
-9.507 |
0.000 |
z |
0.000 |
0.000 |
-8.537 |
|
Traceless |
| x | y | z |
x |
-1.071 |
0.000 |
0.000 |
y |
0.000 |
-0.192 |
0.000 |
z |
0.000 |
0.000 |
1.263 |
|
Polar |
3z2-r2 | 2.526 |
x2-y2 | -0.586 |
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 |
2.267 |
0.000 |
0.000 |
y |
0.000 |
1.911 |
0.000 |
z |
0.000 |
0.000 |
3.257 |
<r2> (average value of r
2) Å
2
<r2> |
11.827 |
(<r2>)1/2 |
3.439 |