Vibrational Frequencies calculated at HF/CEP-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 |
A |
3317 |
2979 |
40.25 |
|
|
|
| 2 |
A |
3228 |
2899 |
42.87 |
|
|
|
| 3 |
A |
2522 |
2265 |
105.25 |
|
|
|
| 4 |
A |
1604 |
1441 |
5.35 |
|
|
|
| 5 |
A |
1461 |
1312 |
0.32 |
|
|
|
| 6 |
A |
1219 |
1095 |
26.77 |
|
|
|
| 7 |
A |
1082 |
971 |
59.97 |
|
|
|
| 8 |
A |
783 |
703 |
2.63 |
|
|
|
| 9 |
A |
731 |
656 |
5.21 |
|
|
|
| 10 |
A |
3310 |
2972 |
35.40 |
|
|
|
| 11 |
A |
2530 |
2272 |
159.04 |
|
|
|
| 12 |
A |
1608 |
1444 |
6.33 |
|
|
|
| 13 |
A |
1117 |
1003 |
23.44 |
|
|
|
| 14 |
A |
740 |
664 |
4.15 |
|
|
|
| 15 |
A |
238 |
214 |
4.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12745.3 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 11445.3 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 HF/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.352 |
|
|
|
| 2 |
P |
-0.128 |
|
|
|
| 3 |
H |
0.140 |
|
|
|
| 4 |
H |
0.135 |
|
|
|
| 5 |
H |
0.135 |
|
|
|
| 6 |
H |
0.035 |
|
|
|
| 7 |
H |
0.035 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.032 |
1.057 |
0.000 |
1.478 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.982 |
2.297 |
0.000 |
| y |
2.297 |
-22.542 |
0.000 |
| z |
0.000 |
0.000 |
-19.856 |
|
| Traceless |
| | x | y | z |
| x |
-0.783 |
2.297 |
0.000 |
| y |
2.297 |
-1.623 |
0.000 |
| z |
0.000 |
0.000 |
2.406 |
|
| Polar |
| 3z2-r2 | 4.812 |
| x2-y2 | 0.560 |
| xy | 2.297 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.710 |
0.388 |
0.000 |
| y |
0.388 |
5.516 |
0.000 |
| z |
0.000 |
0.000 |
4.447 |
<r2> (average value of r
2) Å
2
| <r2> |
35.962 |
| (<r2>)1/2 |
5.997 |