Vibrational Frequencies calculated at M06-2X/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 |
3103 |
2938 |
1.06 |
|
|
|
2 |
A1 |
1439 |
1363 |
10.39 |
|
|
|
3 |
A1 |
1116 |
1057 |
17.07 |
|
|
|
4 |
A1 |
546 |
517 |
12.10 |
|
|
|
5 |
A1 |
355 |
336 |
2.10 |
|
|
|
6 |
A2 |
309 |
292 |
0.00 |
|
|
|
7 |
E |
3198 |
3028 |
1.08 |
|
|
|
7 |
E |
3198 |
3028 |
1.12 |
|
|
|
8 |
E |
1506 |
1426 |
3.64 |
|
|
|
8 |
E |
1506 |
1426 |
3.57 |
|
|
|
9 |
E |
1126 |
1066 |
65.50 |
|
|
|
9 |
E |
1126 |
1066 |
65.62 |
|
|
|
10 |
E |
763 |
722 |
121.99 |
|
|
|
10 |
E |
762 |
721 |
122.89 |
|
|
|
11 |
E |
353 |
335 |
0.72 |
|
|
|
11 |
E |
353 |
334 |
0.72 |
|
|
|
12 |
E |
246 |
233 |
0.37 |
|
|
|
12 |
E |
246 |
233 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10624.7 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 10061.6 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.456 |
|
|
|
2 |
C |
-0.318 |
|
|
|
3 |
H |
0.211 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
Cl |
0.047 |
|
|
|
7 |
Cl |
0.047 |
|
|
|
8 |
Cl |
0.047 |
|
|
|
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 |
1.969 |
1.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.961 |
0.000 |
0.000 |
y |
0.000 |
-50.961 |
0.000 |
z |
0.000 |
0.000 |
-47.684 |
|
Traceless |
| x | y | z |
x |
-1.639 |
0.000 |
0.000 |
y |
0.000 |
-1.639 |
0.000 |
z |
0.000 |
0.000 |
3.277 |
|
Polar |
3z2-r2 | 6.554 |
x2-y2 | 0.000 |
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 |
8.122 |
0.000 |
0.000 |
y |
0.000 |
8.125 |
0.003 |
z |
0.000 |
0.003 |
6.348 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |