Vibrational Frequencies calculated at B3LYP/CEP-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 |
3135 |
3028 |
19.76 |
118.09 |
0.08 |
0.15 |
| 2 |
A1 |
1454 |
1405 |
0.34 |
12.98 |
0.71 |
0.83 |
| 3 |
A1 |
696 |
672 |
16.76 |
16.34 |
0.12 |
0.22 |
| 4 |
A1 |
274 |
264 |
0.45 |
10.38 |
0.57 |
0.72 |
| 5 |
A2 |
1156 |
1117 |
0.00 |
11.29 |
0.75 |
0.86 |
| 6 |
B1 |
3222 |
3112 |
4.89 |
62.33 |
0.75 |
0.86 |
| 7 |
B1 |
893 |
862 |
3.07 |
3.44 |
0.75 |
0.86 |
| 8 |
B2 |
1289 |
1245 |
63.87 |
3.43 |
0.75 |
0.86 |
| 9 |
B2 |
723 |
698 |
174.05 |
8.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6421.5 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 6201.3 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/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.297 |
|
|
|
| 2 |
H |
0.237 |
|
|
|
| 3 |
H |
0.237 |
|
|
|
| 4 |
Cl |
-0.088 |
|
|
|
| 5 |
Cl |
-0.088 |
|
|
|
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 |
1.889 |
1.889 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.948 |
0.000 |
0.000 |
| y |
0.000 |
-32.723 |
0.000 |
| z |
0.000 |
0.000 |
-28.161 |
|
| Traceless |
| | x | y | z |
| x |
0.494 |
0.000 |
0.000 |
| y |
0.000 |
-3.668 |
0.000 |
| z |
0.000 |
0.000 |
3.174 |
|
| Polar |
| 3z2-r2 | 6.349 |
| x2-y2 | 2.775 |
| 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 |
2.671 |
0.000 |
0.000 |
| y |
0.000 |
6.633 |
0.000 |
| z |
0.000 |
0.000 |
3.856 |
<r2> (average value of r
2) Å
2
| <r2> |
59.361 |
| (<r2>)1/2 |
7.705 |