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 |
2474 |
2474 |
35.03 |
|
|
|
2 |
A1 |
2455 |
2455 |
32.18 |
|
|
|
3 |
A1 |
1087 |
1087 |
6.57 |
|
|
|
4 |
A1 |
1013 |
1013 |
177.17 |
|
|
|
5 |
A1 |
566 |
566 |
6.37 |
|
|
|
6 |
A2 |
244 |
244 |
0.00 |
|
|
|
7 |
E |
2536 |
2536 |
111.29 |
|
|
|
7 |
E |
2536 |
2536 |
111.35 |
|
|
|
8 |
E |
2483 |
2483 |
3.82 |
|
|
|
8 |
E |
2483 |
2483 |
3.82 |
|
|
|
9 |
E |
1143 |
1143 |
5.93 |
|
|
|
9 |
E |
1143 |
1143 |
5.93 |
|
|
|
10 |
E |
1125 |
1125 |
1.64 |
|
|
|
10 |
E |
1125 |
1125 |
1.64 |
|
|
|
11 |
E |
830 |
830 |
4.97 |
|
|
|
11 |
E |
830 |
830 |
4.97 |
|
|
|
12 |
E |
379 |
379 |
0.04 |
|
|
|
12 |
E |
379 |
379 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12413.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12413.5 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.720 |
|
|
|
2 |
P |
0.319 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
H |
0.074 |
|
|
|
5 |
H |
0.074 |
|
|
|
6 |
H |
0.060 |
|
|
|
7 |
H |
0.060 |
|
|
|
8 |
H |
0.060 |
|
|
|
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 |
3.942 |
3.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.278 |
0.000 |
0.000 |
y |
0.000 |
-23.278 |
0.000 |
z |
0.000 |
0.000 |
-26.896 |
|
Traceless |
| x | y | z |
x |
1.809 |
0.000 |
0.000 |
y |
0.000 |
1.809 |
0.000 |
z |
0.000 |
0.000 |
-3.618 |
|
Polar |
3z2-r2 | -7.237 |
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 |
6.214 |
0.000 |
0.000 |
y |
0.000 |
6.214 |
0.000 |
z |
0.000 |
0.000 |
8.550 |
<r2> (average value of r
2) Å
2
<r2> |
50.462 |
(<r2>)1/2 |
7.104 |