Vibrational Frequencies calculated at wB97X-D/cc-pVQZ
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 |
2470 |
2470 |
0.71 |
261.61 |
0.00 |
0.00 |
2 |
A1 |
2260 |
2260 |
488.02 |
67.97 |
0.33 |
0.49 |
3 |
A1 |
1106 |
1106 |
3.78 |
13.91 |
0.45 |
0.62 |
4 |
A1 |
753 |
753 |
34.63 |
7.15 |
0.08 |
0.15 |
5 |
E |
2549 |
2549 |
46.48 |
99.43 |
0.75 |
0.86 |
5 |
E |
2549 |
2549 |
46.59 |
99.44 |
0.75 |
0.86 |
6 |
E |
1127 |
1127 |
0.00 |
11.58 |
0.75 |
0.86 |
6 |
E |
1127 |
1127 |
0.00 |
11.61 |
0.75 |
0.86 |
7 |
E |
830 |
830 |
4.46 |
0.52 |
0.75 |
0.86 |
7 |
E |
830 |
830 |
4.48 |
0.52 |
0.75 |
0.86 |
8 |
E |
309 |
309 |
6.07 |
0.27 |
0.75 |
0.86 |
8 |
E |
309 |
309 |
6.08 |
0.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8109.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8109.3 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-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.214 |
|
|
|
2 |
C |
0.232 |
|
|
|
3 |
O |
-0.083 |
|
|
|
4 |
H |
-0.121 |
|
|
|
5 |
H |
-0.121 |
|
|
|
6 |
H |
-0.121 |
|
|
|
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 |
1.537 |
1.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.846 |
0.000 |
0.000 |
y |
0.000 |
-18.846 |
0.000 |
z |
0.000 |
0.000 |
-22.282 |
|
Traceless |
| x | y | z |
x |
1.718 |
0.000 |
0.000 |
y |
0.000 |
1.718 |
0.000 |
z |
0.000 |
0.000 |
-3.436 |
|
Polar |
3z2-r2 | -6.871 |
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 |
4.036 |
0.000 |
0.000 |
y |
0.000 |
4.037 |
-0.000 |
z |
0.000 |
-0.000 |
6.477 |
<r2> (average value of r
2) Å
2
<r2> |
47.474 |
(<r2>)1/2 |
6.890 |