Vibrational Frequencies calculated at HSEh1PBE/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 |
3155 |
3033 |
15.20 |
|
|
|
2 |
A1 |
2829 |
2719 |
18.12 |
|
|
|
3 |
A1 |
1516 |
1457 |
55.67 |
|
|
|
4 |
A1 |
1269 |
1220 |
9.28 |
|
|
|
5 |
B1 |
732 |
704 |
82.98 |
|
|
|
6 |
B1 |
650 |
625 |
2.55 |
|
|
|
7 |
B2 |
3222 |
3097 |
2.87 |
|
|
|
8 |
B2 |
908 |
873 |
40.66 |
|
|
|
9 |
B2 |
400 |
384 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7340.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7054.9 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.362 |
|
|
|
2 |
B |
0.049 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.043 |
|
|
|
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 |
-0.540 |
0.540 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.102 |
0.000 |
0.000 |
y |
0.000 |
-11.665 |
0.000 |
z |
0.000 |
0.000 |
-11.447 |
|
Traceless |
| x | y | z |
x |
-4.546 |
0.000 |
0.000 |
y |
0.000 |
2.109 |
0.000 |
z |
0.000 |
0.000 |
2.436 |
|
Polar |
3z2-r2 | 4.873 |
x2-y2 | -4.437 |
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 |
3.362 |
0.000 |
0.000 |
y |
0.000 |
3.172 |
0.000 |
z |
0.000 |
0.000 |
5.584 |
<r2> (average value of r
2) Å
2
<r2> |
21.583 |
(<r2>)1/2 |
4.646 |