Vibrational Frequencies calculated at M06-2X/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' |
1997 |
1898 |
688.99 |
6.26 |
0.32 |
0.48 |
| 2 |
A' |
636 |
604 |
139.71 |
3.89 |
0.40 |
0.57 |
| 3 |
A' |
347 |
330 |
117.10 |
19.58 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1490.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1416.1 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 M06-2X/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.123 |
|
|
|
| 2 |
N |
0.170 |
|
|
|
| 3 |
O |
-0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.911 |
1.770 |
0.000 |
1.990 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.723 |
0.248 |
0.000 |
| y |
0.248 |
-22.683 |
0.000 |
| z |
0.000 |
0.000 |
-22.461 |
|
| Traceless |
| | x | y | z |
| x |
-1.151 |
0.248 |
0.000 |
| y |
0.248 |
0.409 |
0.000 |
| z |
0.000 |
0.000 |
0.741 |
|
| Polar |
| 3z2-r2 | 1.483 |
| x2-y2 | -1.040 |
| xy | 0.248 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.197 |
1.884 |
0.000 |
| y |
1.884 |
5.470 |
0.000 |
| z |
0.000 |
0.000 |
1.617 |
<r2> (average value of r
2) Å
2
| <r2> |
59.732 |
| (<r2>)1/2 |
7.729 |