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 |
A |
3204 |
3034 |
8.62 |
|
|
|
2 |
A |
3189 |
3020 |
10.27 |
|
|
|
3 |
A |
3171 |
3003 |
14.05 |
|
|
|
4 |
A |
3102 |
2937 |
3.61 |
|
|
|
5 |
A |
1518 |
1438 |
2.18 |
|
|
|
6 |
A |
1509 |
1429 |
4.07 |
|
|
|
7 |
A |
1451 |
1375 |
31.71 |
|
|
|
8 |
A |
1406 |
1331 |
14.01 |
|
|
|
9 |
A |
1338 |
1267 |
55.44 |
|
|
|
10 |
A |
1200 |
1137 |
130.88 |
|
|
|
11 |
A |
1154 |
1093 |
16.99 |
|
|
|
12 |
A |
1059 |
1003 |
21.63 |
|
|
|
13 |
A |
946 |
896 |
42.28 |
|
|
|
14 |
A |
700 |
663 |
71.72 |
|
|
|
15 |
A |
478 |
453 |
9.65 |
|
|
|
16 |
A |
382 |
362 |
2.11 |
|
|
|
17 |
A |
325 |
308 |
1.58 |
|
|
|
18 |
A |
258 |
244 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13195.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12496.1 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 |
0.076 |
|
|
|
2 |
C |
-0.506 |
|
|
|
3 |
H |
0.201 |
|
|
|
4 |
F |
-0.283 |
|
|
|
5 |
Cl |
-0.067 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.589 |
-1.326 |
0.960 |
2.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.658 |
-1.488 |
0.599 |
y |
-1.488 |
-31.402 |
0.473 |
z |
0.599 |
0.473 |
-29.172 |
|
Traceless |
| x | y | z |
x |
-0.371 |
-1.488 |
0.599 |
y |
-1.488 |
-1.487 |
0.473 |
z |
0.599 |
0.473 |
1.858 |
|
Polar |
3z2-r2 | 3.715 |
x2-y2 | 0.744 |
xy | -1.488 |
xz | 0.599 |
yz | 0.473 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.111 |
0.039 |
0.319 |
y |
0.039 |
4.084 |
0.057 |
z |
0.319 |
0.057 |
4.024 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |