Vibrational Frequencies calculated at B3PW91/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 |
2386 |
2112 |
746.07 |
|
|
|
| 2 |
Σ |
1965 |
1739 |
176.43 |
|
|
|
| 3 |
Σ |
972 |
860 |
0.22 |
|
|
|
| 4 |
Π |
581 |
514 |
17.70 |
|
|
|
| 4 |
Π |
581 |
514 |
17.70 |
|
|
|
| 5 |
Π |
190 |
168 |
3.18 |
|
|
|
| 5 |
Π |
190 |
168 |
3.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3432.3 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 3037.5 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 B3PW91/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.024 |
|
|
|
| 2 |
C |
-0.176 |
|
|
|
| 3 |
C |
0.224 |
|
|
|
| 4 |
O |
-0.072 |
|
|
|
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 |
2.001 |
2.001 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.730 |
0.000 |
0.000 |
| y |
0.000 |
-18.730 |
0.000 |
| z |
0.000 |
0.000 |
-25.952 |
|
| Traceless |
| | x | y | z |
| x |
3.611 |
0.000 |
0.000 |
| y |
0.000 |
3.611 |
0.000 |
| z |
0.000 |
0.000 |
-7.222 |
|
| Polar |
| 3z2-r2 | -14.444 |
| 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 |
0.895 |
0.000 |
0.000 |
| y |
0.000 |
0.895 |
0.000 |
| z |
0.000 |
0.000 |
6.196 |
<r2> (average value of r
2) Å
2
| <r2> |
68.851 |
| (<r2>)1/2 |
8.298 |