Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3512 |
3343 |
33.43 |
64.02 |
0.19 |
0.32 |
2 |
A' |
1035 |
985 |
49.76 |
3.22 |
0.38 |
0.55 |
3 |
A' |
643 |
612 |
1.17 |
22.29 |
0.12 |
0.21 |
4 |
A' |
297 |
282 |
0.10 |
10.62 |
0.44 |
0.61 |
5 |
A" |
1367 |
1301 |
0.04 |
5.47 |
0.75 |
0.86 |
6 |
A" |
697 |
663 |
79.76 |
10.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3774.6 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 3592.7 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.467 |
|
|
|
2 |
H |
0.378 |
|
|
|
3 |
Cl |
0.044 |
|
|
|
4 |
Cl |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.538 |
0.498 |
0.000 |
1.617 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.864 |
-2.556 |
0.000 |
y |
-2.556 |
-30.656 |
0.000 |
z |
0.000 |
0.000 |
-30.880 |
|
Traceless |
| x | y | z |
x |
-0.096 |
-2.556 |
0.000 |
y |
-2.556 |
0.216 |
0.000 |
z |
0.000 |
0.000 |
-0.120 |
|
Polar |
3z2-r2 | -0.239 |
x2-y2 | -0.208 |
xy | -2.556 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.300 |
-0.106 |
0.000 |
y |
-0.106 |
4.029 |
0.000 |
z |
0.000 |
0.000 |
7.173 |
<r2> (average value of r
2) Å
2
<r2> |
98.516 |
(<r2>)1/2 |
9.926 |