Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
3222 |
3062 |
2.68 |
|
|
|
2 |
A1 |
1708 |
1623 |
72.02 |
|
|
|
3 |
A1 |
1421 |
1351 |
0.01 |
|
|
|
4 |
A1 |
623 |
592 |
17.07 |
|
|
|
5 |
A1 |
308 |
293 |
0.06 |
|
|
|
6 |
A2 |
702 |
667 |
0.00 |
|
|
|
7 |
B1 |
896 |
852 |
55.78 |
|
|
|
8 |
B1 |
484 |
460 |
4.29 |
|
|
|
9 |
B2 |
3321 |
3156 |
0.10 |
|
|
|
10 |
B2 |
1117 |
1061 |
118.88 |
|
|
|
11 |
B2 |
809 |
768 |
89.56 |
|
|
|
12 |
B2 |
383 |
364 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7496.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7123.9 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.344 |
|
|
|
2 |
C |
-0.209 |
|
|
|
3 |
H |
0.214 |
|
|
|
4 |
H |
0.214 |
|
|
|
5 |
Cl |
0.063 |
|
|
|
6 |
Cl |
0.063 |
|
|
|
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 |
1.502 |
1.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.232 |
0.000 |
0.000 |
y |
0.000 |
-35.995 |
0.000 |
z |
0.000 |
0.000 |
-33.235 |
|
Traceless |
| x | y | z |
x |
-3.617 |
0.000 |
0.000 |
y |
0.000 |
-0.262 |
0.000 |
z |
0.000 |
0.000 |
3.879 |
|
Polar |
3z2-r2 | 7.758 |
x2-y2 | -2.237 |
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 |
2.737 |
0.000 |
0.000 |
y |
0.000 |
7.148 |
0.000 |
z |
0.000 |
0.000 |
7.547 |
<r2> (average value of r
2) Å
2
<r2> |
134.795 |
(<r2>)1/2 |
11.610 |