Vibrational Frequencies calculated at PBE1PBE/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 |
2476 |
2360 |
105.22 |
|
|
|
2 |
A1 |
1301 |
1240 |
201.77 |
|
|
|
3 |
A1 |
1180 |
1125 |
0.08 |
|
|
|
4 |
E |
2454 |
2339 |
159.58 |
|
|
|
4 |
E |
2454 |
2339 |
159.59 |
|
|
|
5 |
E |
1123 |
1070 |
44.81 |
|
|
|
5 |
E |
1123 |
1070 |
44.81 |
|
|
|
6 |
E |
867 |
827 |
30.81 |
|
|
|
6 |
E |
867 |
827 |
30.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6922.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6597.9 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.588 |
|
|
|
2 |
O |
-0.559 |
|
|
|
3 |
H |
-0.009 |
|
|
|
4 |
H |
-0.009 |
|
|
|
5 |
H |
-0.009 |
|
|
|
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 |
3.639 |
3.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.954 |
0.000 |
0.000 |
y |
0.000 |
-18.954 |
0.000 |
z |
0.000 |
0.000 |
-21.961 |
|
Traceless |
| x | y | z |
x |
1.504 |
0.000 |
0.000 |
y |
0.000 |
1.504 |
0.000 |
z |
0.000 |
0.000 |
-3.007 |
|
Polar |
3z2-r2 | -6.015 |
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 |
3.003 |
0.000 |
0.000 |
y |
0.000 |
3.003 |
0.000 |
z |
0.000 |
0.000 |
3.749 |
<r2> (average value of r
2) Å
2
<r2> |
32.449 |
(<r2>)1/2 |
5.696 |