Vibrational Frequencies calculated at HF/CEP-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' |
1872 |
1688 |
801.97 |
18.73 |
0.66 |
0.79 |
| 2 |
A' |
660 |
595 |
201.57 |
23.40 |
0.33 |
0.50 |
| 3 |
A' |
391 |
352 |
109.31 |
54.84 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1461.6 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1317.4 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 HF/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.057 |
|
|
|
| 2 |
N |
0.011 |
|
|
|
| 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 |
| |
0.451 |
1.154 |
0.000 |
1.239 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.831 |
-0.422 |
0.000 |
| y |
-0.422 |
-23.485 |
0.000 |
| z |
0.000 |
0.000 |
-22.069 |
|
| Traceless |
| | x | y | z |
| x |
-2.054 |
-0.422 |
0.000 |
| y |
-0.422 |
-0.035 |
0.000 |
| z |
0.000 |
0.000 |
2.089 |
|
| Polar |
| 3z2-r2 | 4.178 |
| x2-y2 | -1.347 |
| xy | -0.422 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.959 |
2.413 |
0.000 |
| y |
2.413 |
5.792 |
0.000 |
| z |
0.000 |
0.000 |
0.770 |
<r2> (average value of r
2) Å
2
| <r2> |
42.270 |
| (<r2>)1/2 |
6.502 |