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 |
3044 |
3028 |
6.53 |
86.69 |
0.08 |
0.15 |
| 2 |
A1 |
1411 |
1403 |
0.20 |
10.80 |
0.75 |
0.86 |
| 3 |
A1 |
668 |
665 |
12.27 |
13.75 |
0.09 |
0.16 |
| 4 |
A1 |
266 |
264 |
0.41 |
6.46 |
0.48 |
0.65 |
| 5 |
A2 |
1119 |
1113 |
0.00 |
7.36 |
0.75 |
0.86 |
| 6 |
B1 |
3127 |
3110 |
0.13 |
54.15 |
0.75 |
0.86 |
| 7 |
B1 |
869 |
864 |
1.24 |
2.51 |
0.75 |
0.86 |
| 8 |
B2 |
1238 |
1231 |
45.94 |
2.62 |
0.75 |
0.86 |
| 9 |
B2 |
671 |
667 |
163.67 |
2.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6206.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 6172.3 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 BLYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.125 |
|
|
|
| 2 |
H |
0.179 |
|
|
|
| 3 |
H |
0.179 |
|
|
|
| 4 |
Cl |
-0.116 |
|
|
|
| 5 |
Cl |
-0.116 |
|
|
|
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 |
1.704 |
1.704 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.096 |
0.000 |
0.000 |
| y |
0.000 |
-33.591 |
0.000 |
| z |
0.000 |
0.000 |
-29.452 |
|
| Traceless |
| | x | y | z |
| x |
0.425 |
0.000 |
0.000 |
| y |
0.000 |
-3.317 |
0.000 |
| z |
0.000 |
0.000 |
2.892 |
|
| Polar |
| 3z2-r2 | 5.783 |
| x2-y2 | 2.495 |
| 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 |
3.888 |
0.000 |
0.000 |
| y |
0.000 |
7.260 |
0.000 |
| z |
0.000 |
0.000 |
4.584 |
<r2> (average value of r
2) Å
2
| <r2> |
107.649 |
| (<r2>)1/2 |
10.375 |