Vibrational Frequencies calculated at LSDA/cc-pVTZ
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 |
1367 |
1352 |
341.76 |
|
|
|
2 |
A1 |
803 |
794 |
237.40 |
|
|
|
3 |
A1 |
389 |
384 |
56.71 |
|
|
|
4 |
B1 |
674 |
666 |
4.87 |
|
|
|
5 |
B2 |
1840 |
1820 |
338.78 |
|
|
|
6 |
B2 |
408 |
403 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2739.7 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2709.8 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.050 |
|
|
|
2 |
N |
0.257 |
|
|
|
3 |
O |
-0.103 |
|
|
|
4 |
O |
-0.103 |
|
|
|
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 |
-0.033 |
0.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.398 |
0.000 |
0.000 |
y |
0.000 |
-30.340 |
0.000 |
z |
0.000 |
0.000 |
-28.128 |
|
Traceless |
| x | y | z |
x |
1.835 |
0.000 |
0.000 |
y |
0.000 |
-2.577 |
0.000 |
z |
0.000 |
0.000 |
0.741 |
|
Polar |
3z2-r2 | 1.483 |
x2-y2 | 2.941 |
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 |
2.380 |
0.000 |
0.000 |
y |
0.000 |
4.596 |
0.000 |
z |
0.000 |
0.000 |
6.754 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |