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' |
3122 |
3122 |
7.80 |
|
|
|
2 |
A' |
1475 |
1475 |
33.03 |
|
|
|
3 |
A' |
1391 |
1391 |
100.10 |
|
|
|
4 |
A' |
1316 |
1316 |
142.12 |
|
|
|
5 |
A' |
1215 |
1215 |
267.58 |
|
|
|
6 |
A' |
890 |
890 |
22.41 |
|
|
|
7 |
A' |
826 |
826 |
27.27 |
|
|
|
8 |
A' |
651 |
651 |
28.78 |
|
|
|
9 |
A' |
547 |
547 |
7.04 |
|
|
|
10 |
A' |
364 |
364 |
0.54 |
|
|
|
11 |
A' |
187 |
187 |
1.78 |
|
|
|
12 |
A" |
3193 |
3193 |
0.11 |
|
|
|
13 |
A" |
1346 |
1346 |
191.42 |
|
|
|
14 |
A" |
1148 |
1148 |
104.28 |
|
|
|
15 |
A" |
927 |
927 |
6.17 |
|
|
|
16 |
A" |
544 |
544 |
2.37 |
|
|
|
17 |
A" |
358 |
358 |
1.22 |
|
|
|
18 |
A" |
93 |
93 |
3.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9795.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9795.8 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 |
-0.442 |
|
|
|
2 |
C |
0.656 |
|
|
|
3 |
Cl |
-0.028 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
6 |
F |
-0.218 |
|
|
|
7 |
F |
-0.200 |
|
|
|
8 |
F |
-0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.318 |
1.518 |
0.000 |
2.010 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.221 |
-2.623 |
0.000 |
y |
-2.623 |
-40.171 |
0.000 |
z |
0.000 |
0.000 |
-39.965 |
|
Traceless |
| x | y | z |
x |
-1.153 |
-2.623 |
0.000 |
y |
-2.623 |
0.422 |
0.000 |
z |
0.000 |
0.000 |
0.731 |
|
Polar |
3z2-r2 | 1.463 |
x2-y2 | -1.050 |
xy | -2.623 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.537 |
0.960 |
0.000 |
y |
0.960 |
5.651 |
0.000 |
z |
0.000 |
0.000 |
3.834 |
<r2> (average value of r
2) Å
2
<r2> |
186.764 |
(<r2>)1/2 |
13.666 |