Vibrational Frequencies calculated at wB97X-D/CEP-121G
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 |
3468 |
3468 |
7.83 |
|
|
|
2 |
A1 |
1318 |
1318 |
277.68 |
|
|
|
3 |
A1 |
1225 |
1225 |
4419.41 |
|
|
|
4 |
A1 |
473 |
473 |
3.48 |
|
|
|
5 |
E |
3643 |
3643 |
37.48 |
|
|
|
5 |
E |
3643 |
3643 |
37.49 |
|
|
|
6 |
E |
1718 |
1718 |
40.16 |
|
|
|
6 |
E |
1718 |
1718 |
40.22 |
|
|
|
7 |
E |
1479 |
1479 |
89.43 |
|
|
|
7 |
E |
1479 |
1479 |
89.39 |
|
|
|
8 |
E |
373 |
373 |
7.17 |
|
|
|
8 |
E |
373 |
373 |
7.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10454.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10454.8 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 wB97X-D/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.780 |
|
|
|
2 |
Cl |
-0.525 |
|
|
|
3 |
H |
0.369 |
|
|
|
4 |
H |
0.369 |
|
|
|
5 |
H |
0.369 |
|
|
|
6 |
H |
0.197 |
|
|
|
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 |
-8.860 |
8.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.449 |
0.000 |
0.000 |
y |
0.000 |
-19.449 |
0.000 |
z |
0.000 |
0.000 |
-14.371 |
|
Traceless |
| x | y | z |
x |
-2.539 |
0.000 |
0.000 |
y |
0.000 |
-2.539 |
0.000 |
z |
0.000 |
0.000 |
5.078 |
|
Polar |
3z2-r2 | 10.155 |
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 |
1.967 |
0.000 |
0.000 |
y |
0.000 |
1.968 |
0.000 |
z |
0.000 |
0.000 |
5.161 |
<r2> (average value of r
2) Å
2
<r2> |
50.953 |
(<r2>)1/2 |
7.138 |