Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
2330 |
2224 |
28.87 |
|
|
|
2 |
A1 |
1571 |
1499 |
7.59 |
|
|
|
3 |
A1 |
1055 |
1007 |
1.97 |
|
|
|
4 |
A1 |
853 |
814 |
6.48 |
|
|
|
5 |
A2 |
1192 |
1138 |
0.00 |
|
|
|
6 |
B1 |
2344 |
2238 |
50.66 |
|
|
|
7 |
B1 |
807 |
770 |
7.87 |
|
|
|
8 |
B2 |
1165 |
1112 |
16.35 |
|
|
|
9 |
B2 |
756 |
721 |
627.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6036.1 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 5762.0 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.107 |
|
|
|
2 |
H |
-0.005 |
|
|
|
3 |
H |
-0.005 |
|
|
|
4 |
H |
0.059 |
|
|
|
5 |
H |
0.059 |
|
|
|
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 |
-1.058 |
1.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.015 |
0.000 |
0.000 |
y |
0.000 |
-18.773 |
0.000 |
z |
0.000 |
0.000 |
-17.612 |
|
Traceless |
| x | y | z |
x |
2.178 |
0.000 |
0.000 |
y |
0.000 |
-1.959 |
0.000 |
z |
0.000 |
0.000 |
-0.218 |
|
Polar |
3z2-r2 | -0.437 |
x2-y2 | 2.758 |
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 |
3.178 |
0.000 |
0.000 |
y |
0.000 |
5.408 |
0.000 |
z |
0.000 |
0.000 |
2.585 |
<r2> (average value of r
2) Å
2
<r2> |
19.953 |
(<r2>)1/2 |
4.467 |