Vibrational Frequencies calculated at M06-2X/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3179 |
3179 |
2.26 |
|
|
|
2 |
A' |
3128 |
3128 |
11.95 |
|
|
|
3 |
A' |
1515 |
1515 |
0.76 |
|
|
|
4 |
A' |
1478 |
1478 |
6.62 |
|
|
|
5 |
A' |
1293 |
1293 |
20.09 |
|
|
|
6 |
A' |
1110 |
1110 |
9.96 |
|
|
|
7 |
A' |
647 |
647 |
107.62 |
|
|
|
8 |
A' |
567 |
567 |
22.54 |
|
|
|
9 |
A' |
313 |
313 |
15.07 |
|
|
|
10 |
A" |
3290 |
3290 |
3.70 |
|
|
|
11 |
A" |
3194 |
3194 |
2.10 |
|
|
|
12 |
A" |
1282 |
1282 |
0.05 |
|
|
|
13 |
A" |
1084 |
1084 |
2.30 |
|
|
|
14 |
A" |
780 |
780 |
2.90 |
|
|
|
15 |
A" |
285 |
285 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11572.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11572.2 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 M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.388 |
|
|
|
2 |
C |
-0.568 |
|
|
|
3 |
Cl |
-0.107 |
|
|
|
4 |
H |
0.248 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
H |
0.284 |
|
|
|
7 |
H |
0.284 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.150 |
1.993 |
0.000 |
2.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.006 |
0.839 |
0.000 |
y |
0.839 |
-26.875 |
0.000 |
z |
0.000 |
0.000 |
-25.344 |
|
Traceless |
| x | y | z |
x |
0.103 |
0.839 |
0.000 |
y |
0.839 |
-1.200 |
0.000 |
z |
0.000 |
0.000 |
1.097 |
|
Polar |
3z2-r2 | 2.193 |
x2-y2 | 0.869 |
xy | 0.839 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.296 |
-1.312 |
0.000 |
y |
-1.312 |
5.315 |
0.000 |
z |
0.000 |
0.000 |
3.675 |
<r2> (average value of r
2) Å
2
<r2> |
74.318 |
(<r2>)1/2 |
8.621 |