Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3156 |
3139 |
2.23 |
|
|
|
2 |
A1 |
1584 |
1576 |
46.75 |
|
|
|
3 |
A1 |
1187 |
1180 |
0.00 |
|
|
|
4 |
A1 |
669 |
665 |
22.77 |
|
|
|
5 |
A1 |
160 |
159 |
0.19 |
|
|
|
6 |
A2 |
840 |
836 |
0.00 |
|
|
|
7 |
A2 |
401 |
399 |
0.00 |
|
|
|
8 |
B1 |
679 |
676 |
67.46 |
|
|
|
9 |
B2 |
3136 |
3119 |
12.77 |
|
|
|
10 |
B2 |
1279 |
1272 |
29.81 |
|
|
|
11 |
B2 |
810 |
806 |
96.71 |
|
|
|
12 |
B2 |
550 |
547 |
8.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7224.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 7186.6 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.206 |
|
|
|
2 |
C |
-0.206 |
|
|
|
3 |
H |
0.178 |
|
|
|
4 |
H |
0.178 |
|
|
|
5 |
Cl |
0.028 |
|
|
|
6 |
Cl |
0.028 |
|
|
|
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 |
1.936 |
1.936 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.207 |
0.000 |
0.000 |
y |
0.000 |
-38.118 |
0.000 |
z |
0.000 |
0.000 |
-33.235 |
|
Traceless |
| x | y | z |
x |
-3.531 |
0.000 |
0.000 |
y |
0.000 |
-1.897 |
0.000 |
z |
0.000 |
0.000 |
5.428 |
|
Polar |
3z2-r2 | 10.855 |
x2-y2 | -1.089 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
154.389 |
(<r2>)1/2 |
12.425 |