Vibrational Frequencies calculated at HF/6-311G**
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' |
2169 |
1970 |
1371.32 |
9.70 |
0.21 |
0.35 |
2 |
A' |
645 |
586 |
201.57 |
6.99 |
0.36 |
0.53 |
3 |
A' |
284 |
258 |
301.84 |
45.21 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1548.7 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1407.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.241 |
|
|
|
2 |
N |
0.249 |
|
|
|
3 |
O |
-0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.140 |
2.643 |
0.000 |
2.878 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.557 |
0.055 |
0.000 |
y |
0.055 |
-23.071 |
0.000 |
z |
0.000 |
0.000 |
-23.074 |
|
Traceless |
| x | y | z |
x |
-1.485 |
0.055 |
0.000 |
y |
0.055 |
0.745 |
0.000 |
z |
0.000 |
0.000 |
0.740 |
|
Polar |
3z2-r2 | 1.480 |
x2-y2 | -1.486 |
xy | 0.055 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.997 |
2.146 |
0.000 |
y |
2.146 |
6.243 |
0.000 |
z |
0.000 |
0.000 |
1.344 |
<r2> (average value of r
2) Å
2
<r2> |
60.472 |
(<r2>)1/2 |
7.776 |