Vibrational Frequencies calculated at BLYP/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 |
A1 |
3105 |
3088 |
1.72 |
|
|
|
2 |
A1 |
1606 |
1597 |
67.61 |
|
|
|
3 |
A1 |
1369 |
1361 |
0.18 |
|
|
|
4 |
A1 |
571 |
567 |
15.72 |
|
|
|
5 |
A1 |
286 |
284 |
0.03 |
|
|
|
6 |
A2 |
669 |
665 |
0.00 |
|
|
|
7 |
B1 |
849 |
844 |
39.17 |
|
|
|
8 |
B1 |
455 |
452 |
1.89 |
|
|
|
9 |
B2 |
3199 |
3181 |
0.00 |
|
|
|
10 |
B2 |
1055 |
1049 |
85.84 |
|
|
|
11 |
B2 |
722 |
718 |
116.02 |
|
|
|
12 |
B2 |
364 |
362 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7123.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7084.5 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.309 |
|
|
|
2 |
C |
0.259 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
Cl |
-0.110 |
|
|
|
6 |
Cl |
-0.110 |
|
|
|
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 |
1.349 |
1.349 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.887 |
0.000 |
0.000 |
y |
0.000 |
-36.035 |
0.000 |
z |
0.000 |
0.000 |
-33.675 |
|
Traceless |
| x | y | z |
x |
-3.031 |
0.000 |
0.000 |
y |
0.000 |
-0.255 |
0.000 |
z |
0.000 |
0.000 |
3.286 |
|
Polar |
3z2-r2 | 6.572 |
x2-y2 | -1.851 |
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 |
3.788 |
0.000 |
0.000 |
y |
0.000 |
8.210 |
0.000 |
z |
0.000 |
0.000 |
8.359 |
<r2> (average value of r
2) Å
2
<r2> |
137.834 |
(<r2>)1/2 |
11.740 |