Vibrational Frequencies calculated at LSDA/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 |
A |
3115 |
3057 |
3.15 |
|
|
|
| 2 |
A |
3009 |
2953 |
6.91 |
|
|
|
| 3 |
A |
2322 |
2279 |
67.42 |
|
|
|
| 4 |
A |
1421 |
1394 |
8.42 |
|
|
|
| 5 |
A |
1279 |
1255 |
2.45 |
|
|
|
| 6 |
A |
1073 |
1053 |
12.68 |
|
|
|
| 7 |
A |
958 |
940 |
48.04 |
|
|
|
| 8 |
A |
730 |
717 |
2.97 |
|
|
|
| 9 |
A |
668 |
656 |
4.93 |
|
|
|
| 10 |
A |
3105 |
3047 |
2.19 |
|
|
|
| 11 |
A |
2340 |
2296 |
88.59 |
|
|
|
| 12 |
A |
1422 |
1396 |
10.72 |
|
|
|
| 13 |
A |
1006 |
987 |
23.70 |
|
|
|
| 14 |
A |
677 |
664 |
0.17 |
|
|
|
| 15 |
A |
241 |
236 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11682.9 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 11464.5 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 LSDA/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.597 |
|
|
|
| 2 |
P |
0.028 |
|
|
|
| 3 |
H |
0.174 |
|
|
|
| 4 |
H |
0.175 |
|
|
|
| 5 |
H |
0.175 |
|
|
|
| 6 |
H |
0.023 |
|
|
|
| 7 |
H |
0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.834 |
1.226 |
0.000 |
1.483 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.383 |
1.676 |
0.000 |
| y |
1.676 |
-22.192 |
0.000 |
| z |
0.000 |
0.000 |
-20.833 |
|
| Traceless |
| | x | y | z |
| x |
-0.871 |
1.676 |
0.000 |
| y |
1.676 |
-0.584 |
0.000 |
| z |
0.000 |
0.000 |
1.455 |
|
| Polar |
| 3z2-r2 | 2.910 |
| x2-y2 | -0.191 |
| xy | 1.676 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.453 |
0.348 |
0.000 |
| y |
0.348 |
5.440 |
0.000 |
| z |
0.000 |
0.000 |
4.764 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |