Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
2565 |
2452 |
0.00 |
|
|
|
2 |
A1 |
1206 |
1153 |
0.00 |
|
|
|
3 |
A1 |
861 |
823 |
0.00 |
|
|
|
4 |
B1 |
552 |
528 |
0.00 |
|
|
|
5 |
B2 |
2544 |
2432 |
71.17 |
|
|
|
6 |
B2 |
1144 |
1093 |
4.00 |
|
|
|
7 |
E |
2618 |
2503 |
82.58 |
|
|
|
7 |
E |
2618 |
2503 |
82.58 |
|
|
|
8 |
E |
991 |
947 |
27.68 |
|
|
|
8 |
E |
991 |
947 |
27.68 |
|
|
|
9 |
E |
411 |
393 |
3.98 |
|
|
|
9 |
E |
411 |
393 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8455.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8083.2 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.142 |
|
|
|
2 |
B |
-0.142 |
|
|
|
3 |
H |
0.071 |
|
|
|
4 |
H |
0.071 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.071 |
|
|
|
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 |
-14.624 |
0.000 |
0.000 |
y |
0.000 |
-14.624 |
0.000 |
z |
0.000 |
0.000 |
-16.646 |
|
Traceless |
| x | y | z |
x |
1.011 |
0.000 |
0.000 |
y |
0.000 |
1.011 |
0.000 |
z |
0.000 |
0.000 |
-2.022 |
|
Polar |
3z2-r2 | -4.045 |
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 |
3.907 |
0.000 |
0.000 |
y |
0.000 |
3.907 |
0.000 |
z |
0.000 |
0.000 |
5.756 |
<r2> (average value of r
2) Å
2
<r2> |
28.823 |
(<r2>)1/2 |
5.369 |