Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3397 |
3330 |
3.64 |
|
|
|
2 |
A1 |
1800 |
1765 |
2442.59 |
|
|
|
3 |
A1 |
1157 |
1134 |
40.82 |
|
|
|
4 |
A1 |
254 |
249 |
48.06 |
|
|
|
5 |
E |
3541 |
3472 |
13.01 |
|
|
|
5 |
E |
3541 |
3472 |
13.01 |
|
|
|
6 |
E |
1683 |
1650 |
25.65 |
|
|
|
6 |
E |
1683 |
1650 |
25.66 |
|
|
|
7 |
E |
938 |
919 |
78.04 |
|
|
|
7 |
E |
938 |
919 |
78.03 |
|
|
|
8 |
E |
276 |
270 |
16.43 |
|
|
|
8 |
E |
276 |
270 |
16.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9741.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9550.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.886 |
|
|
|
2 |
Cl |
-0.378 |
|
|
|
3 |
H |
0.344 |
|
|
|
4 |
H |
0.344 |
|
|
|
5 |
H |
0.344 |
|
|
|
6 |
H |
0.232 |
|
|
|
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 |
-5.911 |
5.911 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.882 |
0.000 |
0.000 |
y |
0.000 |
-19.882 |
0.000 |
z |
0.000 |
0.000 |
-14.293 |
|
Traceless |
| x | y | z |
x |
-2.794 |
0.000 |
0.000 |
y |
0.000 |
-2.794 |
0.000 |
z |
0.000 |
0.000 |
5.589 |
|
Polar |
3z2-r2 | 11.178 |
x2-y2 | 0.000 |
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 |
2.230 |
0.000 |
0.000 |
y |
0.000 |
2.230 |
0.000 |
z |
0.000 |
0.000 |
4.796 |
<r2> (average value of r
2) Å
2
<r2> |
75.390 |
(<r2>)1/2 |
8.683 |