Vibrational Frequencies calculated at B3LYPultrafine/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' |
3243 |
3107 |
2.30 |
|
|
|
2 |
A' |
3156 |
3023 |
5.92 |
|
|
|
3 |
A' |
2355 |
2257 |
144.31 |
|
|
|
4 |
A' |
1484 |
1422 |
0.38 |
|
|
|
5 |
A' |
1052 |
1008 |
37.34 |
|
|
|
6 |
A' |
1001 |
959 |
0.22 |
|
|
|
7 |
A' |
756 |
724 |
0.23 |
|
|
|
8 |
A" |
923 |
885 |
47.32 |
|
|
|
9 |
A" |
865 |
829 |
29.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7417.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7106.4 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.462 |
|
|
|
2 |
P |
0.120 |
|
|
|
3 |
H |
0.185 |
|
|
|
4 |
H |
0.182 |
|
|
|
5 |
H |
-0.025 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.549 |
1.068 |
0.000 |
1.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.653 |
1.094 |
0.000 |
y |
1.094 |
-19.240 |
0.000 |
z |
0.000 |
0.000 |
-21.369 |
|
Traceless |
| x | y | z |
x |
0.651 |
1.094 |
0.000 |
y |
1.094 |
1.271 |
0.000 |
z |
0.000 |
0.000 |
-1.922 |
|
Polar |
3z2-r2 | -3.844 |
x2-y2 | -0.414 |
xy | 1.094 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.352 |
0.332 |
0.000 |
y |
0.332 |
6.622 |
0.000 |
z |
0.000 |
0.000 |
2.879 |
<r2> (average value of r
2) Å
2
<r2> |
34.617 |
(<r2>)1/2 |
5.884 |