Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
2373 |
2268 |
1776.90 |
|
|
|
2 |
Σ |
2013 |
1925 |
68.97 |
|
|
|
3 |
Σ |
977 |
934 |
0.28 |
|
|
|
4 |
Π |
612 |
585 |
29.71 |
|
|
|
4 |
Π |
612 |
585 |
29.71 |
|
|
|
5 |
Π |
130 |
124 |
4.74 |
|
|
|
5 |
Π |
130 |
124 |
4.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3423.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3272.8 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.010 |
|
|
|
2 |
C |
-0.286 |
|
|
|
3 |
C |
0.351 |
|
|
|
4 |
O |
-0.075 |
|
|
|
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 |
2.404 |
2.404 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.094 |
0.000 |
0.000 |
y |
0.000 |
-21.094 |
0.000 |
z |
0.000 |
0.000 |
-29.881 |
|
Traceless |
| x | y | z |
x |
4.393 |
0.000 |
0.000 |
y |
0.000 |
4.393 |
0.000 |
z |
0.000 |
0.000 |
-8.787 |
|
Polar |
3z2-r2 | -17.574 |
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 |
2.926 |
0.000 |
0.000 |
y |
0.000 |
2.926 |
0.000 |
z |
0.000 |
0.000 |
9.476 |
<r2> (average value of r
2) Å
2
<r2> |
67.248 |
(<r2>)1/2 |
8.200 |