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 |
A' |
3755 |
3592 |
94.05 |
|
|
|
2 |
A' |
3203 |
3064 |
5.94 |
|
|
|
3 |
A' |
1829 |
1750 |
293.29 |
|
|
|
4 |
A' |
1403 |
1342 |
7.90 |
|
|
|
5 |
A' |
953 |
912 |
40.70 |
|
|
|
6 |
A' |
899 |
860 |
264.59 |
|
|
|
7 |
A' |
746 |
714 |
138.30 |
|
|
|
8 |
A' |
353 |
338 |
24.06 |
|
|
|
9 |
A" |
3286 |
3143 |
0.15 |
|
|
|
10 |
A" |
832 |
796 |
76.76 |
|
|
|
11 |
A" |
627 |
600 |
140.09 |
|
|
|
12 |
A" |
334 |
320 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9110.6 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8715.2 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 |
-0.523 |
|
|
|
2 |
B |
0.376 |
|
|
|
3 |
O |
-0.620 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.423 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.899 |
-1.633 |
0.000 |
2.504 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.847 |
3.724 |
0.000 |
y |
3.724 |
-15.664 |
0.000 |
z |
0.000 |
0.000 |
-16.593 |
|
Traceless |
| x | y | z |
x |
-2.719 |
3.724 |
0.000 |
y |
3.724 |
2.057 |
0.000 |
z |
0.000 |
0.000 |
0.662 |
|
Polar |
3z2-r2 | 1.325 |
x2-y2 | -3.184 |
xy | 3.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.060 |
0.258 |
0.000 |
y |
0.258 |
6.015 |
0.000 |
z |
0.000 |
0.000 |
2.428 |
<r2> (average value of r
2) Å
2
<r2> |
49.889 |
(<r2>)1/2 |
7.063 |