Vibrational Frequencies calculated at B2PLYP/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 |
3202 |
3202 |
4.07 |
95.97 |
0.09 |
0.17 |
| 2 |
A1 |
1498 |
1498 |
0.01 |
15.09 |
0.75 |
0.85 |
| 3 |
A1 |
650 |
650 |
15.41 |
19.76 |
0.13 |
0.22 |
| 4 |
A1 |
266 |
266 |
0.95 |
10.96 |
0.57 |
0.72 |
| 5 |
A2 |
1185 |
1185 |
0.00 |
18.19 |
0.75 |
0.86 |
| 6 |
B1 |
3305 |
3305 |
0.02 |
57.17 |
0.75 |
0.86 |
| 7 |
B1 |
902 |
902 |
2.62 |
6.11 |
0.75 |
0.86 |
| 8 |
B2 |
1321 |
1321 |
45.86 |
4.07 |
0.75 |
0.86 |
| 9 |
B2 |
681 |
681 |
145.34 |
9.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6505.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6505.2 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 B2PLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.542 |
|
|
|
| 2 |
H |
0.248 |
|
|
|
| 3 |
H |
0.248 |
|
|
|
| 4 |
Cl |
0.023 |
|
|
|
| 5 |
Cl |
0.023 |
|
|
|
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 |
2.230 |
2.230 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.610 |
0.000 |
0.000 |
| y |
0.000 |
-35.765 |
0.000 |
| z |
0.000 |
0.000 |
-29.974 |
|
| Traceless |
| | x | y | z |
| x |
1.260 |
0.000 |
0.000 |
| y |
0.000 |
-4.973 |
0.000 |
| z |
0.000 |
0.000 |
3.713 |
|
| Polar |
| 3z2-r2 | 7.426 |
| x2-y2 | 4.155 |
| 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 |
2.364 |
0.000 |
0.000 |
| y |
0.000 |
6.597 |
0.000 |
| z |
0.000 |
0.000 |
3.452 |
<r2> (average value of r
2) Å
2
| <r2> |
112.271 |
| (<r2>)1/2 |
10.596 |