Vibrational Frequencies calculated at wB97X-D/SDD
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 |
2468 |
2468 |
37.98 |
|
|
|
2 |
A1 |
2438 |
2438 |
44.28 |
|
|
|
3 |
A1 |
1104 |
1104 |
40.51 |
|
|
|
4 |
A1 |
1007 |
1007 |
121.39 |
|
|
|
5 |
A1 |
457 |
457 |
4.73 |
|
|
|
6 |
A2 |
174 |
174 |
0.00 |
|
|
|
7 |
E |
2573 |
2573 |
152.49 |
|
|
|
7 |
E |
2573 |
2573 |
152.81 |
|
|
|
8 |
E |
2452 |
2452 |
16.43 |
|
|
|
8 |
E |
2452 |
2452 |
16.50 |
|
|
|
9 |
E |
1161 |
1161 |
7.57 |
|
|
|
9 |
E |
1161 |
1161 |
7.56 |
|
|
|
10 |
E |
1125 |
1125 |
0.07 |
|
|
|
10 |
E |
1125 |
1125 |
0.07 |
|
|
|
11 |
E |
858 |
858 |
0.61 |
|
|
|
11 |
E |
858 |
858 |
0.60 |
|
|
|
12 |
E |
383 |
383 |
0.43 |
|
|
|
12 |
E |
383 |
383 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12375.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12375.2 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 wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.648 |
|
|
|
2 |
P |
0.197 |
|
|
|
3 |
H |
0.098 |
|
|
|
4 |
H |
0.098 |
|
|
|
5 |
H |
0.098 |
|
|
|
6 |
H |
0.052 |
|
|
|
7 |
H |
0.052 |
|
|
|
8 |
H |
0.052 |
|
|
|
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 |
4.883 |
4.883 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.461 |
0.000 |
0.000 |
y |
0.000 |
-23.461 |
0.000 |
z |
0.000 |
0.000 |
-27.791 |
|
Traceless |
| x | y | z |
x |
2.165 |
0.000 |
0.000 |
y |
0.000 |
2.165 |
0.000 |
z |
0.000 |
0.000 |
-4.330 |
|
Polar |
3z2-r2 | -8.660 |
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 |
4.698 |
0.000 |
0.000 |
y |
0.000 |
4.701 |
0.000 |
z |
0.000 |
0.000 |
6.592 |
<r2> (average value of r
2) Å
2
<r2> |
53.682 |
(<r2>)1/2 |
7.327 |