Vibrational Frequencies calculated at HF/6-31+G**
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 |
2644 |
2391 |
85.82 |
|
|
|
2 |
A1 |
1355 |
1226 |
347.11 |
|
|
|
3 |
A1 |
1267 |
1146 |
6.56 |
|
|
|
4 |
E |
2619 |
2369 |
133.10 |
|
|
|
4 |
E |
2619 |
2369 |
133.10 |
|
|
|
5 |
E |
1243 |
1124 |
58.01 |
|
|
|
5 |
E |
1243 |
1124 |
58.01 |
|
|
|
6 |
E |
937 |
847 |
52.85 |
|
|
|
6 |
E |
937 |
847 |
52.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7432.0 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 6720.0 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.107 |
|
|
|
2 |
O |
-0.823 |
|
|
|
3 |
H |
-0.095 |
|
|
|
4 |
H |
-0.095 |
|
|
|
5 |
H |
-0.095 |
|
|
|
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 |
4.522 |
4.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.056 |
0.000 |
0.000 |
y |
0.000 |
-19.056 |
0.000 |
z |
0.000 |
0.000 |
-23.417 |
|
Traceless |
| x | y | z |
x |
2.180 |
0.000 |
0.000 |
y |
0.000 |
2.180 |
0.000 |
z |
0.000 |
0.000 |
-4.360 |
|
Polar |
3z2-r2 | -8.720 |
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 |
3.098 |
0.000 |
0.000 |
y |
0.000 |
3.098 |
0.000 |
z |
0.000 |
0.000 |
3.756 |
<r2> (average value of r
2) Å
2
<r2> |
32.141 |
(<r2>)1/2 |
5.669 |