Vibrational Frequencies calculated at B3LYP/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 |
2495 |
2396 |
22.76 |
|
|
|
2 |
A1 |
2488 |
2389 |
68.49 |
|
|
|
3 |
A1 |
1118 |
1073 |
2.81 |
|
|
|
4 |
A1 |
1050 |
1008 |
225.93 |
|
|
|
5 |
A1 |
499 |
479 |
0.47 |
|
|
|
6 |
A2 |
245 |
235 |
0.00 |
|
|
|
7 |
E |
2567 |
2465 |
139.99 |
|
|
|
7 |
E |
2567 |
2465 |
140.00 |
|
|
|
8 |
E |
2504 |
2404 |
25.57 |
|
|
|
8 |
E |
2504 |
2404 |
25.58 |
|
|
|
9 |
E |
1168 |
1122 |
10.31 |
|
|
|
9 |
E |
1168 |
1122 |
10.31 |
|
|
|
10 |
E |
1148 |
1102 |
3.40 |
|
|
|
10 |
E |
1148 |
1102 |
3.40 |
|
|
|
11 |
E |
855 |
821 |
3.19 |
|
|
|
11 |
E |
855 |
821 |
3.19 |
|
|
|
12 |
E |
385 |
370 |
0.40 |
|
|
|
12 |
E |
385 |
370 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12573.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12074.5 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.181 |
|
|
|
2 |
P |
0.145 |
|
|
|
3 |
H |
-0.038 |
|
|
|
4 |
H |
-0.038 |
|
|
|
5 |
H |
-0.038 |
|
|
|
6 |
H |
0.051 |
|
|
|
7 |
H |
0.051 |
|
|
|
8 |
H |
0.051 |
|
|
|
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 |
4.083 |
4.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
51.525 |
(<r2>)1/2 |
7.178 |