Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
2154 |
2135 |
0.00 |
23.56 |
0.28 |
0.44 |
2 |
Σg |
761 |
754 |
0.00 |
30.28 |
0.29 |
0.44 |
3 |
Σu |
2401 |
2380 |
1486.79 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1555 |
1541 |
79.91 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
619 |
613 |
0.00 |
0.03 |
0.75 |
0.86 |
5 |
Πg |
619 |
613 |
0.00 |
0.03 |
0.75 |
0.86 |
6 |
Πu |
790 |
783 |
56.49 |
0.00 |
0.00 |
0.00 |
6 |
Πu |
790 |
783 |
56.49 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
154 |
152 |
0.17 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
154 |
152 |
0.17 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4998.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 4953.2 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.367 |
|
|
|
2 |
C |
0.209 |
|
|
|
3 |
C |
0.209 |
|
|
|
4 |
O |
-0.393 |
|
|
|
5 |
O |
-0.393 |
|
|
|
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 |
-25.708 |
0.000 |
0.000 |
y |
0.000 |
-25.708 |
0.000 |
z |
0.000 |
0.000 |
-32.644 |
|
Traceless |
| x | y | z |
x |
3.468 |
0.000 |
0.000 |
y |
0.000 |
3.468 |
0.000 |
z |
0.000 |
0.000 |
-6.936 |
|
Polar |
3z2-r2 | -13.873 |
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 |
1.429 |
0.000 |
0.000 |
y |
0.000 |
1.429 |
0.000 |
z |
0.000 |
0.000 |
10.854 |
<r2> (average value of r
2) Å
2
<r2> |
135.288 |
(<r2>)1/2 |
11.631 |