Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
2427 |
2413 |
27.15 |
|
|
|
2 |
A1 |
2375 |
2362 |
51.50 |
|
|
|
3 |
A1 |
1077 |
1071 |
7.81 |
|
|
|
4 |
A1 |
1009 |
1004 |
202.61 |
|
|
|
5 |
A1 |
487 |
485 |
1.19 |
|
|
|
6 |
A2 |
238 |
236 |
0.00 |
|
|
|
7 |
E |
2503 |
2489 |
104.87 |
|
|
|
7 |
E |
2503 |
2489 |
104.86 |
|
|
|
8 |
E |
2385 |
2371 |
23.32 |
|
|
|
8 |
E |
2385 |
2371 |
23.33 |
|
|
|
9 |
E |
1132 |
1126 |
7.11 |
|
|
|
9 |
E |
1132 |
1126 |
7.12 |
|
|
|
10 |
E |
1102 |
1096 |
2.95 |
|
|
|
10 |
E |
1102 |
1096 |
2.95 |
|
|
|
11 |
E |
815 |
811 |
4.77 |
|
|
|
11 |
E |
815 |
811 |
4.77 |
|
|
|
12 |
E |
367 |
365 |
0.03 |
|
|
|
12 |
E |
367 |
365 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12109.9 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12043.3 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.030 |
|
|
|
2 |
P |
-0.093 |
|
|
|
3 |
H |
-0.061 |
|
|
|
4 |
H |
-0.061 |
|
|
|
5 |
H |
-0.061 |
|
|
|
6 |
H |
0.102 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.102 |
|
|
|
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 |
3.729 |
3.729 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.875 |
0.000 |
0.000 |
y |
0.000 |
-22.875 |
0.000 |
z |
0.000 |
0.000 |
-26.264 |
|
Traceless |
| x | y | z |
x |
1.694 |
0.000 |
0.000 |
y |
0.000 |
1.694 |
0.000 |
z |
0.000 |
0.000 |
-3.389 |
|
Polar |
3z2-r2 | -6.777 |
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 |
5.343 |
0.000 |
0.000 |
y |
0.000 |
5.343 |
0.000 |
z |
0.000 |
0.000 |
7.746 |
<r2> (average value of r
2) Å
2
<r2> |
51.448 |
(<r2>)1/2 |
7.173 |