Vibrational Frequencies calculated at B3LYP/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 |
A' |
3429 |
3324 |
13.67 |
70.83 |
0.21 |
0.35 |
2 |
A' |
1039 |
1007 |
41.43 |
4.60 |
0.73 |
0.85 |
3 |
A' |
617 |
598 |
0.72 |
26.21 |
0.09 |
0.17 |
4 |
A' |
276 |
267 |
0.07 |
12.14 |
0.41 |
0.58 |
5 |
A" |
1336 |
1295 |
0.02 |
3.81 |
0.75 |
0.86 |
6 |
A" |
641 |
621 |
93.27 |
11.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3668.6 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 3556.4 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 B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.426 |
|
|
|
2 |
H |
0.359 |
|
|
|
3 |
Cl |
0.033 |
|
|
|
4 |
Cl |
0.033 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.580 |
0.477 |
0.000 |
1.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.386 |
-2.463 |
0.000 |
y |
-2.463 |
-29.191 |
0.000 |
z |
0.000 |
0.000 |
-29.402 |
|
Traceless |
| x | y | z |
x |
-0.089 |
-2.463 |
0.000 |
y |
-2.463 |
0.203 |
0.000 |
z |
0.000 |
0.000 |
-0.114 |
|
Polar |
3z2-r2 | -0.228 |
x2-y2 | -0.195 |
xy | -2.463 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.938 |
-0.220 |
0.000 |
y |
-0.220 |
3.790 |
0.000 |
z |
0.000 |
0.000 |
7.405 |
<r2> (average value of r
2) Å
2
<r2> |
55.029 |
(<r2>)1/2 |
7.418 |