Vibrational Frequencies calculated at mPW1PW91/6-311G*
| 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 |
3151 |
3007 |
13.00 |
92.29 |
0.08 |
0.15 |
| 2 |
A1 |
1480 |
1412 |
0.00 |
11.50 |
0.74 |
0.85 |
| 3 |
A1 |
727 |
694 |
13.30 |
11.64 |
0.11 |
0.20 |
| 4 |
A1 |
293 |
279 |
0.32 |
7.73 |
0.58 |
0.73 |
| 5 |
A2 |
1220 |
1165 |
0.00 |
9.38 |
0.75 |
0.86 |
| 6 |
B1 |
3230 |
3083 |
0.77 |
56.27 |
0.75 |
0.86 |
| 7 |
B1 |
919 |
878 |
5.03 |
2.69 |
0.75 |
0.86 |
| 8 |
B2 |
1337 |
1276 |
51.36 |
4.51 |
0.75 |
0.86 |
| 9 |
B2 |
763 |
728 |
169.79 |
4.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6560.3 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6261.1 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 mPW1PW91/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.570 |
|
|
|
| 2 |
H |
0.313 |
|
|
|
| 3 |
H |
0.313 |
|
|
|
| 4 |
Cl |
-0.028 |
|
|
|
| 5 |
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 |
1.846 |
1.846 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.709 |
0.000 |
0.000 |
| y |
0.000 |
-34.481 |
0.000 |
| z |
0.000 |
0.000 |
-30.101 |
|
| Traceless |
| | x | y | z |
| x |
0.582 |
0.000 |
0.000 |
| y |
0.000 |
-3.575 |
0.000 |
| z |
0.000 |
0.000 |
2.994 |
|
| Polar |
| 3z2-r2 | 5.987 |
| x2-y2 | 2.771 |
| 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 |
2.839 |
0.000 |
0.000 |
| y |
0.000 |
6.548 |
0.000 |
| z |
0.000 |
0.000 |
3.850 |
<r2> (average value of r
2) Å
2
| <r2> |
104.982 |
| (<r2>)1/2 |
10.246 |