Vibrational Frequencies calculated at B2PLYP/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 |
2486 |
2374 |
13.49 |
|
|
|
2 |
A1 |
1815 |
1733 |
6.56 |
|
|
|
3 |
A1 |
1017 |
972 |
1.05 |
|
|
|
4 |
A1 |
921 |
879 |
14.93 |
|
|
|
5 |
A2 |
1221 |
1166 |
0.00 |
|
|
|
6 |
B1 |
2501 |
2389 |
39.69 |
|
|
|
7 |
B1 |
848 |
809 |
13.30 |
|
|
|
8 |
B2 |
1490 |
1423 |
340.96 |
|
|
|
9 |
B2 |
1138 |
1087 |
125.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6717.9 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 6415.6 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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.228 |
|
|
|
2 |
H |
0.015 |
|
|
|
3 |
H |
0.015 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.099 |
|
|
|
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 |
-0.555 |
0.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.330 |
0.000 |
0.000 |
y |
0.000 |
-17.560 |
0.000 |
z |
0.000 |
0.000 |
-16.815 |
|
Traceless |
| x | y | z |
x |
1.857 |
0.000 |
0.000 |
y |
0.000 |
-1.488 |
0.000 |
z |
0.000 |
0.000 |
-0.369 |
|
Polar |
3z2-r2 | -0.739 |
x2-y2 | 2.230 |
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 |
3.397 |
0.000 |
0.000 |
y |
0.000 |
4.876 |
0.000 |
z |
0.000 |
0.000 |
3.167 |
<r2> (average value of r
2) Å
2
<r2> |
18.773 |
(<r2>)1/2 |
4.333 |