Vibrational Frequencies calculated at B97D3/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1716 |
1716 |
464.79 |
10.03 |
0.24 |
0.38 |
2 |
A' |
553 |
553 |
66.20 |
4.78 |
0.40 |
0.57 |
3 |
A' |
316 |
316 |
26.80 |
14.74 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1292.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1292.6 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 B97D3/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.117 |
|
|
|
2 |
N |
0.184 |
|
|
|
3 |
O |
-0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.864 |
1.784 |
0.000 |
1.982 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.303 |
0.035 |
0.000 |
y |
0.035 |
-22.654 |
0.000 |
z |
0.000 |
0.000 |
-22.290 |
|
Traceless |
| x | y | z |
x |
-1.831 |
0.035 |
0.000 |
y |
0.035 |
0.642 |
0.000 |
z |
0.000 |
0.000 |
1.189 |
|
Polar |
3z2-r2 | 2.378 |
x2-y2 | -1.648 |
xy | 0.035 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.050 |
2.275 |
0.000 |
y |
2.275 |
5.978 |
0.000 |
z |
0.000 |
0.000 |
1.166 |
<r2> (average value of r
2) Å
2
<r2> |
66.981 |
(<r2>)1/2 |
8.184 |