Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
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 |
3052 |
3020 |
12.68 |
96.71 |
0.08 |
0.14 |
2 |
A1 |
1422 |
1407 |
0.00 |
11.99 |
0.74 |
0.85 |
3 |
A1 |
690 |
683 |
11.65 |
11.54 |
0.11 |
0.20 |
4 |
A1 |
280 |
277 |
0.24 |
9.20 |
0.56 |
0.72 |
5 |
A2 |
1168 |
1156 |
0.00 |
9.75 |
0.75 |
0.86 |
6 |
B1 |
3130 |
3097 |
0.98 |
58.64 |
0.75 |
0.86 |
7 |
B1 |
886 |
877 |
5.67 |
2.97 |
0.75 |
0.86 |
8 |
B2 |
1280 |
1267 |
45.64 |
6.15 |
0.75 |
0.86 |
9 |
B2 |
699 |
692 |
187.27 |
3.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6302.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6237.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.580 |
|
|
|
2 |
H |
0.309 |
|
|
|
3 |
H |
0.309 |
|
|
|
4 |
Cl |
-0.019 |
|
|
|
5 |
Cl |
-0.019 |
|
|
|
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 |
1.798 |
1.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.949 |
0.000 |
0.000 |
y |
0.000 |
-34.598 |
0.000 |
z |
0.000 |
0.000 |
-30.346 |
|
Traceless |
| x | y | z |
x |
0.523 |
0.000 |
0.000 |
y |
0.000 |
-3.451 |
0.000 |
z |
0.000 |
0.000 |
2.928 |
|
Polar |
3z2-r2 | 5.856 |
x2-y2 | 2.649 |
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 |
2.924 |
0.000 |
0.000 |
y |
0.000 |
6.972 |
0.000 |
z |
0.000 |
0.000 |
3.976 |
<r2> (average value of r
2) Å
2
<r2> |
106.956 |
(<r2>)1/2 |
10.342 |