Vibrational Frequencies calculated at B3LYP/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' |
3084 |
2962 |
55.95 |
|
|
|
| 2 |
A' |
1508 |
1448 |
67.34 |
|
|
|
| 3 |
A' |
1307 |
1255 |
89.81 |
|
|
|
| 4 |
A' |
1105 |
1061 |
184.47 |
|
|
|
| 5 |
A' |
647 |
621 |
26.89 |
|
|
|
| 6 |
A" |
1029 |
988 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4339.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 4167.6 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 B3LYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.424 |
|
|
|
| 2 |
H |
0.149 |
|
|
|
| 3 |
O |
-0.287 |
|
|
|
| 4 |
O |
-0.287 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.004 |
2.290 |
0.000 |
2.290 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
32.286 |
| (<r2>)1/2 |
5.682 |