Vibrational Frequencies calculated at HF/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2567 |
2096 |
1768.38 |
|
|
|
2 |
Σ |
2237 |
1827 |
391.97 |
|
|
|
3 |
Σ |
1086 |
887 |
2.76 |
|
|
|
4 |
Π |
690 |
564 |
50.51 |
|
|
|
4 |
Π |
690 |
564 |
50.51 |
|
|
|
5 |
Π |
237 |
194 |
3.07 |
|
|
|
5 |
Π |
237 |
194 |
3.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3872.5 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3161.9 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.083 |
|
|
|
2 |
C |
-0.293 |
|
|
|
3 |
C |
0.359 |
|
|
|
4 |
O |
-0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.872 |
1.872 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.580 |
0.000 |
0.000 |
y |
0.000 |
-18.580 |
0.000 |
z |
0.000 |
0.000 |
-27.058 |
|
Traceless |
| x | y | z |
x |
4.239 |
0.000 |
0.000 |
y |
0.000 |
4.239 |
0.000 |
z |
0.000 |
0.000 |
-8.478 |
|
Polar |
3z2-r2 | -16.956 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.860 |
0.000 |
0.000 |
y |
0.000 |
0.860 |
0.000 |
z |
0.000 |
0.000 |
6.009 |
<r2> (average value of r
2) Å
2
<r2> |
66.074 |
(<r2>)1/2 |
8.129 |