Vibrational Frequencies calculated at HSEh1PBE/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 |
3183 |
3045 |
10.59 |
|
|
|
2 |
A1 |
2857 |
2733 |
24.61 |
|
|
|
3 |
A1 |
1531 |
1465 |
56.69 |
|
|
|
4 |
A1 |
1322 |
1265 |
6.24 |
|
|
|
5 |
B1 |
795 |
760 |
128.88 |
|
|
|
6 |
B1 |
671 |
642 |
0.07 |
|
|
|
7 |
B2 |
3258 |
3117 |
0.28 |
|
|
|
8 |
B2 |
936 |
895 |
58.31 |
|
|
|
9 |
B2 |
476 |
456 |
5.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7514.6 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7188.5 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 HSEh1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.600 |
|
|
|
2 |
B |
0.168 |
|
|
|
3 |
H |
0.182 |
|
|
|
4 |
H |
0.182 |
|
|
|
5 |
H |
0.067 |
|
|
|
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 |
-0.415 |
0.415 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.484 |
0.000 |
0.000 |
y |
0.000 |
-11.262 |
0.000 |
z |
0.000 |
0.000 |
-11.192 |
|
Traceless |
| x | y | z |
x |
-4.257 |
0.000 |
0.000 |
y |
0.000 |
2.076 |
0.000 |
z |
0.000 |
0.000 |
2.181 |
|
Polar |
3z2-r2 | 4.362 |
x2-y2 | -4.222 |
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 |
1.717 |
0.000 |
0.000 |
y |
0.000 |
2.472 |
0.000 |
z |
0.000 |
0.000 |
5.057 |
<r2> (average value of r
2) Å
2
<r2> |
21.479 |
(<r2>)1/2 |
4.635 |