Vibrational Frequencies calculated at PBEPBE/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 |
Σg |
1232 |
1126 |
0.00 |
7.50 |
0.23 |
0.38 |
2 |
Σu |
2349 |
2146 |
54.81 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
476 |
435 |
5.34 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
476 |
435 |
5.34 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2266.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 2070.9 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.225 |
|
|
|
2 |
O |
-0.113 |
|
|
|
3 |
O |
-0.113 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.302 |
0.000 |
0.000 |
y |
0.000 |
-13.302 |
0.000 |
z |
0.000 |
0.000 |
-16.382 |
|
Traceless |
| x | y | z |
x |
1.540 |
0.000 |
0.000 |
y |
0.000 |
1.540 |
0.000 |
z |
0.000 |
0.000 |
-3.080 |
|
Polar |
3z2-r2 | -6.160 |
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 |
0.402 |
0.000 |
0.000 |
y |
0.000 |
0.402 |
0.000 |
z |
0.000 |
0.000 |
2.375 |
<r2> (average value of r
2) Å
2
<r2> |
33.518 |
(<r2>)1/2 |
5.789 |