Vibrational Frequencies calculated at HF/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1213 |
1099 |
452.42 |
|
|
|
2 |
A1 |
834 |
755 |
218.37 |
|
|
|
3 |
A1 |
465 |
421 |
15.81 |
|
|
|
4 |
B1 |
663 |
600 |
17.55 |
|
|
|
5 |
B2 |
1394 |
1263 |
456.26 |
|
|
|
6 |
B2 |
408 |
370 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2488.4 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 2253.5 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.197 |
-0.075 |
|
-0.063 |
2 |
N |
0.443 |
0.804 |
|
0.758 |
3 |
O |
-0.320 |
-0.364 |
|
-0.347 |
4 |
O |
-0.320 |
-0.364 |
|
-0.347 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.192 |
1.192 |
CHELPG |
0.000 |
0.000 |
1.081 |
1.081 |
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
1.102 |
1.102 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.552 |
0.000 |
0.000 |
y |
0.000 |
-32.195 |
0.000 |
z |
0.000 |
0.000 |
-29.280 |
|
Traceless |
| x | y | z |
x |
3.186 |
0.000 |
0.000 |
y |
0.000 |
-3.779 |
0.000 |
z |
0.000 |
0.000 |
0.593 |
|
Polar |
3z2-r2 | 1.187 |
x2-y2 | 4.643 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.930 |
0.000 |
0.000 |
y |
0.000 |
3.754 |
0.000 |
z |
0.000 |
0.000 |
5.778 |
<r2> (average value of r
2) Å
2
<r2> |
86.629 |
(<r2>)1/2 |
9.307 |