Vibrational Frequencies calculated at BLYP/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 |
3115 |
3089 |
1.14 |
|
|
|
| 2 |
A1 |
1617 |
1604 |
68.73 |
|
|
|
| 3 |
A1 |
1383 |
1372 |
1.17 |
|
|
|
| 4 |
A1 |
566 |
561 |
17.19 |
|
|
|
| 5 |
A1 |
289 |
286 |
0.04 |
|
|
|
| 6 |
A2 |
667 |
662 |
0.00 |
|
|
|
| 7 |
B1 |
834 |
827 |
46.82 |
|
|
|
| 8 |
B1 |
448 |
444 |
2.56 |
|
|
|
| 9 |
B2 |
3203 |
3177 |
0.26 |
|
|
|
| 10 |
B2 |
1063 |
1054 |
97.54 |
|
|
|
| 11 |
B2 |
719 |
714 |
124.73 |
|
|
|
| 12 |
B2 |
368 |
365 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7135.5 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7077.7 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*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.266 |
|
|
|
| 2 |
C |
-0.132 |
|
|
|
| 3 |
H |
0.167 |
|
|
|
| 4 |
H |
0.167 |
|
|
|
| 5 |
Cl |
0.032 |
|
|
|
| 6 |
Cl |
0.032 |
|
|
|
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 |
1.444 |
1.444 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.148 |
0.000 |
0.000 |
| y |
0.000 |
-36.167 |
0.000 |
| z |
0.000 |
0.000 |
-33.499 |
|
| Traceless |
| | x | y | z |
| x |
-3.316 |
0.000 |
0.000 |
| y |
0.000 |
-0.343 |
0.000 |
| z |
0.000 |
0.000 |
3.659 |
|
| Polar |
| 3z2-r2 | 7.318 |
| x2-y2 | -1.981 |
| 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 |
2.755 |
0.000 |
0.000 |
| y |
0.000 |
7.656 |
0.000 |
| z |
0.000 |
0.000 |
7.771 |
<r2> (average value of r
2) Å
2
| <r2> |
139.045 |
| (<r2>)1/2 |
11.792 |