Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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' |
1937 |
1863 |
560.98 |
7.56 |
0.23 |
0.38 |
2 |
A' |
631 |
607 |
108.92 |
2.86 |
0.31 |
0.47 |
3 |
A' |
351 |
337 |
80.41 |
14.93 |
0.30 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 1459.7 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1403.3 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.163 |
|
|
|
2 |
N |
0.162 |
|
|
|
3 |
O |
0.001 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.920 |
1.674 |
0.000 |
1.911 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.317 |
0.397 |
0.000 |
y |
0.397 |
-22.215 |
0.000 |
z |
0.000 |
0.000 |
-22.213 |
|
Traceless |
| x | y | z |
x |
-1.102 |
0.397 |
0.000 |
y |
0.397 |
0.550 |
0.000 |
z |
0.000 |
0.000 |
0.553 |
|
Polar |
3z2-r2 | 1.105 |
x2-y2 | -1.101 |
xy | 0.397 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.652 |
1.751 |
0.000 |
y |
1.751 |
5.773 |
0.000 |
z |
0.000 |
0.000 |
2.278 |
<r2> (average value of r
2) Å
2
<r2> |
60.185 |
(<r2>)1/2 |
7.758 |