Vibrational Frequencies calculated at wB97X-D/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 |
Ag |
1821 |
1821 |
0.00 |
|
|
|
2 |
Ag |
1081 |
1081 |
0.00 |
|
|
|
3 |
Ag |
624 |
624 |
0.00 |
|
|
|
4 |
Ag |
428 |
428 |
0.00 |
|
|
|
5 |
Ag |
286 |
286 |
0.00 |
|
|
|
6 |
Au |
395 |
395 |
23.59 |
|
|
|
7 |
Au |
38 |
38 |
0.38 |
|
|
|
8 |
Bg |
726 |
726 |
0.00 |
|
|
|
9 |
Bu |
1842 |
1842 |
390.13 |
|
|
|
10 |
Bu |
764 |
764 |
456.29 |
|
|
|
11 |
Bu |
487 |
487 |
6.52 |
|
|
|
12 |
Bu |
208 |
208 |
4.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4349.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4349.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.107 |
|
|
|
2 |
C |
0.107 |
|
|
|
3 |
O |
-0.263 |
|
|
|
4 |
O |
-0.263 |
|
|
|
5 |
Cl |
0.156 |
|
|
|
6 |
Cl |
0.156 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.182 |
2.853 |
0.000 |
y |
2.853 |
-50.171 |
0.000 |
z |
0.000 |
0.000 |
-44.619 |
|
Traceless |
| x | y | z |
x |
-3.787 |
2.853 |
0.000 |
y |
2.853 |
-2.270 |
0.000 |
z |
0.000 |
0.000 |
6.057 |
|
Polar |
3z2-r2 | 12.115 |
x2-y2 | -1.011 |
xy | 2.853 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.320 |
2.454 |
0.000 |
y |
2.454 |
7.257 |
0.000 |
z |
0.000 |
0.000 |
2.501 |
<r2> (average value of r
2) Å
2
<r2> |
253.788 |
(<r2>)1/2 |
15.931 |