Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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' |
3149 |
3123 |
0.53 |
|
|
|
2 |
A' |
3059 |
3034 |
4.73 |
|
|
|
3 |
A' |
2263 |
2244 |
79.97 |
|
|
|
4 |
A' |
1396 |
1385 |
2.30 |
|
|
|
5 |
A' |
1001 |
993 |
18.41 |
|
|
|
6 |
A' |
981 |
973 |
5.60 |
|
|
|
7 |
A' |
721 |
715 |
0.30 |
|
|
|
8 |
A" |
878 |
871 |
34.82 |
|
|
|
9 |
A" |
830 |
823 |
30.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7139.2 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7080.7 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.322 |
|
|
|
2 |
P |
0.032 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.445 |
0.800 |
0.000 |
0.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.979 |
0.967 |
0.000 |
y |
0.967 |
-19.602 |
0.000 |
z |
0.000 |
0.000 |
-21.972 |
|
Traceless |
| x | y | z |
x |
0.808 |
0.967 |
0.000 |
y |
0.967 |
1.373 |
0.000 |
z |
0.000 |
0.000 |
-2.182 |
|
Polar |
3z2-r2 | -4.363 |
x2-y2 | -0.377 |
xy | 0.967 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.629 |
0.229 |
0.000 |
y |
0.229 |
7.825 |
0.000 |
z |
0.000 |
0.000 |
4.856 |
<r2> (average value of r
2) Å
2
<r2> |
34.871 |
(<r2>)1/2 |
5.905 |