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' |
2587 |
2461 |
0.00 |
|
|
|
2 |
A2" |
1149 |
1093 |
90.76 |
|
|
|
3 |
E' |
2727 |
2594 |
126.93 |
|
|
|
3 |
E' |
2727 |
2594 |
126.98 |
|
|
|
4 |
E' |
1203 |
1144 |
13.92 |
|
|
|
4 |
E' |
1203 |
1144 |
13.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5798.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5514.3 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.027 |
|
|
|
2 |
H |
0.009 |
|
|
|
3 |
H |
0.009 |
|
|
|
4 |
H |
0.009 |
|
|
|
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 |
-9.031 |
0.000 |
0.000 |
y |
0.000 |
-9.031 |
0.000 |
z |
0.000 |
0.000 |
-7.028 |
|
Traceless |
| x | y | z |
x |
-1.002 |
0.000 |
0.000 |
y |
0.000 |
-1.002 |
0.000 |
z |
0.000 |
0.000 |
2.003 |
|
Polar |
3z2-r2 | 4.006 |
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 |
2.370 |
0.000 |
0.000 |
y |
0.000 |
2.370 |
0.000 |
z |
0.000 |
0.000 |
1.173 |
<r2> (average value of r
2) Å
2
<r2> |
9.517 |
(<r2>)1/2 |
3.085 |