Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
3142 |
2870 |
10.53 |
|
|
|
2 |
A' |
1780 |
1626 |
28.67 |
|
|
|
3 |
A' |
1368 |
1250 |
23.32 |
|
|
|
4 |
A' |
992 |
906 |
30.79 |
|
|
|
5 |
A' |
871 |
796 |
105.40 |
|
|
|
6 |
A' |
598 |
547 |
62.42 |
|
|
|
7 |
A' |
423 |
387 |
4.66 |
|
|
|
8 |
A' |
285 |
260 |
10.30 |
|
|
|
9 |
A' |
236 |
216 |
1.76 |
|
|
|
10 |
A' |
159 |
145 |
1.02 |
|
|
|
11 |
A" |
922 |
842 |
81.39 |
|
|
|
12 |
A" |
770 |
703 |
87.89 |
|
|
|
13 |
A" |
270 |
247 |
0.55 |
|
|
|
14 |
A" |
202 |
184 |
3.09 |
|
|
|
15 |
A" |
60 |
55 |
2.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6038.2 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 5516.5 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.079 |
|
|
|
2 |
C |
0.104 |
|
|
|
3 |
O |
-0.089 |
|
|
|
4 |
Cl |
-0.059 |
|
|
|
5 |
Cl |
-0.073 |
|
|
|
6 |
Cl |
-0.073 |
|
|
|
7 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.542 |
-0.737 |
0.000 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.401 |
-1.727 |
0.000 |
y |
-1.727 |
-53.384 |
0.000 |
z |
0.000 |
0.000 |
-51.784 |
|
Traceless |
| x | y | z |
x |
3.183 |
-1.727 |
0.000 |
y |
-1.727 |
-2.792 |
0.000 |
z |
0.000 |
0.000 |
-0.391 |
|
Polar |
3z2-r2 | -0.782 |
x2-y2 | 3.984 |
xy | -1.727 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.456 |
0.879 |
0.000 |
y |
0.879 |
4.659 |
0.000 |
z |
0.000 |
0.000 |
4.510 |
<r2> (average value of r
2) Å
2
<r2> |
279.933 |
(<r2>)1/2 |
16.731 |