Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
2383 |
2271 |
1667.23 |
|
|
|
2 |
Σ |
2012 |
1917 |
43.61 |
|
|
|
3 |
Σ |
980 |
934 |
1.19 |
|
|
|
4 |
Π |
618 |
588 |
33.63 |
|
|
|
4 |
Π |
618 |
588 |
33.63 |
|
|
|
5 |
Π |
159 |
152 |
3.87 |
|
|
|
5 |
Π |
159 |
152 |
3.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3464.5 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 3300.2 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.138 |
|
|
|
2 |
C |
0.033 |
|
|
|
3 |
C |
0.133 |
|
|
|
4 |
O |
-0.028 |
|
|
|
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 |
2.347 |
2.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.969 |
0.000 |
0.000 |
y |
0.000 |
-20.969 |
0.000 |
z |
0.000 |
0.000 |
-29.383 |
|
Traceless |
| x | y | z |
x |
4.207 |
0.000 |
0.000 |
y |
0.000 |
4.207 |
0.000 |
z |
0.000 |
0.000 |
-8.414 |
|
Polar |
3z2-r2 | -16.829 |
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 |
2.316 |
0.000 |
0.000 |
y |
0.000 |
2.316 |
0.000 |
z |
0.000 |
0.000 |
9.027 |
<r2> (average value of r
2) Å
2
<r2> |
67.960 |
(<r2>)1/2 |
8.244 |