Vibrational Frequencies calculated at B3LYP/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' |
3244 |
3115 |
2.39 |
|
|
|
2 |
A' |
3156 |
3031 |
5.99 |
|
|
|
3 |
A' |
2349 |
2256 |
144.33 |
|
|
|
4 |
A' |
1484 |
1425 |
0.39 |
|
|
|
5 |
A' |
1052 |
1010 |
37.37 |
|
|
|
6 |
A' |
1002 |
962 |
0.21 |
|
|
|
7 |
A' |
756 |
726 |
0.22 |
|
|
|
8 |
A" |
924 |
887 |
48.47 |
|
|
|
9 |
A" |
865 |
830 |
29.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7415.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7121.4 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 B3LYP/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 |
|
-0.550 |
1.068 |
0.000 |
1.201 |
CHELPG |
-0.456 |
0.933 |
0.000 |
1.039 |
AIM |
-1.422 |
2.711 |
0.000 |
3.061 |
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
34.618 |
(<r2>)1/2 |
5.884 |