Vibrational Frequencies calculated at M06-2X/3-21G*
| 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 |
3208 |
3039 |
6.52 |
|
|
|
| 2 |
A1 |
1706 |
1616 |
55.46 |
|
|
|
| 3 |
A1 |
1474 |
1396 |
0.19 |
|
|
|
| 4 |
A1 |
611 |
579 |
14.54 |
|
|
|
| 5 |
A1 |
293 |
278 |
0.04 |
|
|
|
| 6 |
A2 |
727 |
688 |
0.00 |
|
|
|
| 7 |
B1 |
1002 |
949 |
68.15 |
|
|
|
| 8 |
B1 |
466 |
441 |
6.65 |
|
|
|
| 9 |
B2 |
3301 |
3127 |
1.15 |
|
|
|
| 10 |
B2 |
1154 |
1093 |
88.93 |
|
|
|
| 11 |
B2 |
768 |
727 |
97.17 |
|
|
|
| 12 |
B2 |
397 |
376 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7553.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7155.0 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 M06-2X/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.351 |
|
|
|
| 2 |
C |
-0.307 |
|
|
|
| 3 |
H |
0.247 |
|
|
|
| 4 |
H |
0.247 |
|
|
|
| 5 |
Cl |
0.082 |
|
|
|
| 6 |
Cl |
0.082 |
|
|
|
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 |
1.675 |
1.675 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.956 |
0.000 |
0.000 |
| y |
0.000 |
-36.576 |
0.000 |
| z |
0.000 |
0.000 |
-33.335 |
|
| Traceless |
| | x | y | z |
| x |
-4.000 |
0.000 |
0.000 |
| y |
0.000 |
-0.431 |
0.000 |
| z |
0.000 |
0.000 |
4.431 |
|
| Polar |
| 3z2-r2 | 8.862 |
| x2-y2 | -2.380 |
| 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 |
2.332 |
0.000 |
0.000 |
| y |
0.000 |
6.866 |
0.000 |
| z |
0.000 |
0.000 |
7.218 |
<r2> (average value of r
2) Å
2
| <r2> |
135.872 |
| (<r2>)1/2 |
11.656 |