Vibrational Frequencies calculated at B3LYP/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 |
3198 |
3071 |
1.70 |
|
|
|
| 2 |
A1 |
1686 |
1619 |
67.32 |
|
|
|
| 3 |
A1 |
1423 |
1367 |
0.41 |
|
|
|
| 4 |
A1 |
597 |
574 |
17.33 |
|
|
|
| 5 |
A1 |
300 |
288 |
0.06 |
|
|
|
| 6 |
A2 |
696 |
668 |
0.00 |
|
|
|
| 7 |
B1 |
891 |
856 |
49.40 |
|
|
|
| 8 |
B1 |
470 |
451 |
3.11 |
|
|
|
| 9 |
B2 |
3290 |
3159 |
0.02 |
|
|
|
| 10 |
B2 |
1104 |
1060 |
104.36 |
|
|
|
| 11 |
B2 |
773 |
742 |
105.99 |
|
|
|
| 12 |
B2 |
380 |
365 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7403.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7109.6 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 B3LYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.296 |
-0.269 |
0.039 |
-0.273 |
| 2 |
C |
-0.151 |
0.088 |
0.092 |
0.021 |
| 3 |
H |
0.186 |
0.151 |
0.088 |
0.164 |
| 4 |
H |
0.186 |
0.151 |
0.088 |
0.164 |
| 5 |
Cl |
0.038 |
-0.061 |
-0.153 |
-0.038 |
| 6 |
Cl |
0.038 |
-0.061 |
-0.153 |
-0.038 |
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 |
1.514 |
1.514 |
| CHELPG |
0.000 |
0.000 |
1.571 |
1.571 |
| AIM |
0.000 |
0.000 |
-0.670 |
0.670 |
| ESP |
0.000 |
0.000 |
1.569 |
1.569 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.164 |
0.000 |
0.000 |
| y |
0.000 |
-36.207 |
0.000 |
| z |
0.000 |
0.000 |
-33.379 |
|
| Traceless |
| | x | y | z |
| x |
-3.371 |
0.000 |
0.000 |
| y |
0.000 |
-0.436 |
0.000 |
| z |
0.000 |
0.000 |
3.807 |
|
| Polar |
| 3z2-r2 | 7.613 |
| x2-y2 | -1.957 |
| 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 |
2.730 |
0.000 |
0.000 |
| y |
0.000 |
7.287 |
0.000 |
| z |
0.000 |
0.000 |
7.593 |
<r2> (average value of r
2) Å
2
| <r2> |
136.674 |
| (<r2>)1/2 |
11.691 |