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 |
2823 |
2823 |
0.04 |
|
|
|
2 |
A1 |
2094 |
2094 |
22.39 |
|
|
|
3 |
A1 |
1362 |
1362 |
2.76 |
|
|
|
4 |
A1 |
1113 |
1113 |
2.46 |
|
|
|
5 |
A1 |
734 |
734 |
6.75 |
|
|
|
6 |
A2 |
1284 |
1284 |
0.00 |
|
|
|
7 |
A2 |
650 |
650 |
0.00 |
|
|
|
8 |
B1 |
2109 |
2109 |
50.43 |
|
|
|
9 |
B1 |
773 |
773 |
1.24 |
|
|
|
10 |
B2 |
2783 |
2783 |
38.00 |
|
|
|
11 |
B2 |
1363 |
1363 |
203.27 |
|
|
|
12 |
B2 |
584 |
584 |
36.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8835.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8835.3 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 |
0.157 |
|
|
|
2 |
B |
0.157 |
|
|
|
3 |
H |
-0.039 |
|
|
|
4 |
H |
-0.039 |
|
|
|
5 |
H |
-0.118 |
|
|
|
6 |
H |
-0.118 |
|
|
|
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 |
0.870 |
0.870 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.962 |
0.000 |
0.000 |
y |
0.000 |
-14.050 |
0.000 |
z |
0.000 |
0.000 |
-16.537 |
|
Traceless |
| x | y | z |
x |
1.332 |
0.000 |
0.000 |
y |
0.000 |
1.200 |
0.000 |
z |
0.000 |
0.000 |
-2.532 |
|
Polar |
3z2-r2 | -5.063 |
x2-y2 | 0.088 |
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 |
4.186 |
0.000 |
0.000 |
y |
0.000 |
6.076 |
0.000 |
z |
0.000 |
0.000 |
4.431 |
<r2> (average value of r
2) Å
2
<r2> |
24.185 |
(<r2>)1/2 |
4.918 |