Vibrational Frequencies calculated at BLYP/cc-pVDZ
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 |
1299 |
1302 |
331.25 |
|
|
|
2 |
A1 |
763 |
765 |
208.09 |
|
|
|
3 |
A1 |
330 |
330 |
44.03 |
|
|
|
4 |
B1 |
608 |
609 |
4.99 |
|
|
|
5 |
B2 |
1742 |
1745 |
269.52 |
|
|
|
6 |
B2 |
364 |
364 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2553.2 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 2557.3 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.082 |
|
|
|
2 |
N |
0.241 |
|
|
|
3 |
O |
-0.080 |
|
|
|
4 |
O |
-0.080 |
|
|
|
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 |
-0.765 |
0.765 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.123 |
0.000 |
0.000 |
y |
0.000 |
-29.719 |
0.000 |
z |
0.000 |
0.000 |
-27.824 |
|
Traceless |
| x | y | z |
x |
1.648 |
0.000 |
0.000 |
y |
0.000 |
-2.245 |
0.000 |
z |
0.000 |
0.000 |
0.596 |
|
Polar |
3z2-r2 | 1.193 |
x2-y2 | 2.595 |
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 |
1.636 |
0.000 |
0.000 |
y |
0.000 |
4.056 |
0.000 |
z |
0.000 |
0.000 |
6.742 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |