Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
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' |
3333 |
3298 |
19.93 |
62.14 |
0.20 |
0.33 |
2 |
A' |
1021 |
1010 |
36.35 |
4.01 |
0.66 |
0.80 |
3 |
A' |
610 |
603 |
0.25 |
17.90 |
0.08 |
0.15 |
4 |
A' |
272 |
269 |
0.10 |
11.12 |
0.38 |
0.55 |
5 |
A" |
1267 |
1254 |
1.29 |
2.19 |
0.75 |
0.86 |
6 |
A" |
601 |
595 |
95.28 |
4.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3551.6 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 3515.0 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 PBEPBEultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.295 |
|
|
|
2 |
H |
0.314 |
|
|
|
3 |
Cl |
-0.009 |
|
|
|
4 |
Cl |
-0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.326 |
0.525 |
0.000 |
1.426 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.319 |
-2.109 |
0.000 |
y |
-2.109 |
-30.054 |
0.000 |
z |
0.000 |
0.000 |
-30.452 |
|
Traceless |
| x | y | z |
x |
-0.066 |
-2.109 |
0.000 |
y |
-2.109 |
0.331 |
0.000 |
z |
0.000 |
0.000 |
-0.266 |
|
Polar |
3z2-r2 | -0.531 |
x2-y2 | -0.265 |
xy | -2.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.444 |
-0.214 |
0.000 |
y |
-0.214 |
4.043 |
0.000 |
z |
0.000 |
0.000 |
7.624 |
<r2> (average value of r
2) Å
2
<r2> |
99.901 |
(<r2>)1/2 |
9.995 |