Vibrational Frequencies calculated at B3LYP/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 |
Σ |
2341 |
2259 |
1150.71 |
|
|
|
2 |
Σ |
1933 |
1866 |
8.12 |
|
|
|
3 |
Σ |
964 |
930 |
2.49 |
|
|
|
4 |
Π |
743 |
717 |
34.25 |
|
|
|
4 |
Π |
743 |
717 |
34.25 |
|
|
|
5 |
Π |
203 |
196 |
3.26 |
|
|
|
5 |
Π |
203 |
196 |
3.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3564.9 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 3439.8 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.063 |
|
|
|
2 |
C |
0.007 |
|
|
|
3 |
C |
0.308 |
|
|
|
4 |
O |
-0.378 |
|
|
|
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 |
1.890 |
1.890 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.938 |
0.000 |
0.000 |
y |
0.000 |
-20.938 |
0.000 |
z |
0.000 |
0.000 |
-29.606 |
|
Traceless |
| x | y | z |
x |
4.334 |
0.000 |
0.000 |
y |
0.000 |
4.334 |
0.000 |
z |
0.000 |
0.000 |
-8.668 |
|
Polar |
3z2-r2 | -17.336 |
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 |
1.748 |
0.000 |
0.000 |
y |
0.000 |
1.748 |
0.000 |
z |
0.000 |
0.000 |
8.304 |
<r2> (average value of r
2) Å
2
<r2> |
68.254 |
(<r2>)1/2 |
8.262 |