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' |
3217 |
3151 |
0.57 |
|
|
|
2 |
A' |
3108 |
3045 |
0.90 |
|
|
|
3 |
A' |
2152 |
2108 |
151.59 |
|
|
|
4 |
A' |
1433 |
1403 |
2.61 |
|
|
|
5 |
A' |
1013 |
992 |
43.57 |
|
|
|
6 |
A' |
962 |
942 |
1.16 |
|
|
|
7 |
A' |
748 |
733 |
1.06 |
|
|
|
8 |
A" |
914 |
896 |
101.38 |
|
|
|
9 |
A" |
835 |
818 |
14.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7189.4 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 7043.5 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 |
-0.612 |
|
|
|
2 |
P |
0.232 |
|
|
|
3 |
H |
0.205 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
-0.034 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.744 |
1.273 |
0.000 |
1.475 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.721 |
1.269 |
0.000 |
y |
1.269 |
-19.696 |
0.000 |
z |
0.000 |
0.000 |
-21.627 |
|
Traceless |
| x | y | z |
x |
0.940 |
1.269 |
0.000 |
y |
1.269 |
0.978 |
0.000 |
z |
0.000 |
0.000 |
-1.919 |
|
Polar |
3z2-r2 | -3.837 |
x2-y2 | -0.025 |
xy | 1.269 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.559 |
0.376 |
0.000 |
y |
0.376 |
6.630 |
0.000 |
z |
0.000 |
0.000 |
2.725 |
<r2> (average value of r
2) Å
2
<r2> |
35.491 |
(<r2>)1/2 |
5.957 |