Vibrational Frequencies calculated at B2PLYP/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 |
A' |
1868 |
1792 |
542.00 |
9.40 |
0.28 |
0.44 |
2 |
A' |
602 |
578 |
108.60 |
3.40 |
0.32 |
0.48 |
3 |
A' |
335 |
321 |
75.63 |
17.12 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 1402.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1345.5 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.220 |
|
|
|
2 |
N |
0.132 |
|
|
|
3 |
O |
0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.083 |
1.982 |
0.000 |
2.258 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.751 |
0.424 |
0.002 |
y |
0.424 |
-22.461 |
0.002 |
z |
0.002 |
0.002 |
-22.597 |
|
Traceless |
| x | y | z |
x |
-1.222 |
0.424 |
0.002 |
y |
0.424 |
0.713 |
0.002 |
z |
0.002 |
0.002 |
0.509 |
|
Polar |
3z2-r2 | 1.018 |
x2-y2 | -1.290 |
xy | 0.424 |
xz | 0.002 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.689 |
1.983 |
-0.000 |
y |
1.983 |
6.201 |
-0.000 |
z |
-0.000 |
-0.000 |
2.120 |
<r2> (average value of r
2) Å
2
<r2> |
61.995 |
(<r2>)1/2 |
7.874 |