Vibrational Frequencies calculated at HSEh1PBE/6-311+G(3df,2p)
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 |
3626 |
3626 |
20.68 |
121.15 |
0.09 |
0.16 |
2 |
A1 |
2572 |
2572 |
95.70 |
145.55 |
0.07 |
0.14 |
3 |
A1 |
1645 |
1645 |
78.63 |
3.63 |
0.56 |
0.72 |
4 |
A1 |
1364 |
1364 |
58.34 |
14.02 |
0.05 |
0.09 |
5 |
A1 |
1154 |
1154 |
0.18 |
10.56 |
0.28 |
0.43 |
6 |
A2 |
857 |
857 |
0.00 |
0.81 |
0.75 |
0.86 |
7 |
B1 |
1008 |
1008 |
25.20 |
0.19 |
0.75 |
0.86 |
8 |
B1 |
627 |
627 |
177.60 |
0.09 |
0.75 |
0.86 |
9 |
B2 |
3722 |
3722 |
30.08 |
51.13 |
0.75 |
0.86 |
10 |
B2 |
2649 |
2649 |
158.91 |
46.19 |
0.75 |
0.86 |
11 |
B2 |
1134 |
1134 |
33.78 |
0.20 |
0.75 |
0.86 |
12 |
B2 |
742 |
742 |
0.19 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10549.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10549.1 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.054 |
|
|
|
2 |
N |
-0.503 |
|
|
|
3 |
H |
0.053 |
|
|
|
4 |
H |
0.053 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.172 |
|
|
|
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 |
1.907 |
1.907 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.995 |
0.000 |
0.000 |
y |
0.000 |
-13.217 |
0.000 |
z |
0.000 |
0.000 |
-13.302 |
|
Traceless |
| x | y | z |
x |
-1.736 |
0.000 |
0.000 |
y |
0.000 |
0.932 |
0.000 |
z |
0.000 |
0.000 |
0.804 |
|
Polar |
3z2-r2 | 1.607 |
x2-y2 | -1.779 |
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 |
3.180 |
0.000 |
0.000 |
y |
0.000 |
3.779 |
0.000 |
z |
0.000 |
0.000 |
4.664 |
<r2> (average value of r
2) Å
2
<r2> |
24.215 |
(<r2>)1/2 |
4.921 |