Vibrational Frequencies calculated at wB97X-D/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2131 |
2030 |
626.24 |
|
|
|
2 |
A1 |
1171 |
1115 |
8.78 |
|
|
|
3 |
A1 |
748 |
713 |
15.34 |
|
|
|
4 |
B1 |
665 |
633 |
37.36 |
|
|
|
5 |
B2 |
985 |
938 |
79.67 |
|
|
|
6 |
B2 |
573 |
546 |
9.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3136.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2986.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.805 |
|
|
|
2 |
O |
-0.409 |
|
|
|
3 |
O |
-0.198 |
|
|
|
4 |
O |
-0.198 |
|
|
|
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 |
-0.657 |
0.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.247 |
0.000 |
0.000 |
y |
0.000 |
-20.598 |
0.000 |
z |
0.000 |
0.000 |
-24.881 |
|
Traceless |
| x | y | z |
x |
2.493 |
0.000 |
0.000 |
y |
0.000 |
1.965 |
0.000 |
z |
0.000 |
0.000 |
-4.458 |
|
Polar |
3z2-r2 | -8.916 |
x2-y2 | 0.352 |
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 |
1.886 |
0.000 |
0.000 |
y |
0.000 |
3.179 |
0.000 |
z |
0.000 |
0.000 |
3.982 |
<r2> (average value of r
2) Å
2
<r2> |
50.925 |
(<r2>)1/2 |
7.136 |