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 |
3227 |
3056 |
15.50 |
100.16 |
0.26 |
0.42 |
2 |
A |
1347 |
1276 |
103.71 |
4.85 |
0.67 |
0.80 |
3 |
A |
1245 |
1179 |
143.23 |
4.18 |
0.59 |
0.74 |
4 |
A |
877 |
831 |
55.07 |
6.46 |
0.59 |
0.74 |
5 |
A |
759 |
718 |
45.61 |
9.45 |
0.18 |
0.31 |
6 |
A |
409 |
387 |
1.59 |
2.93 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3932.0 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 3723.6 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 |
0.040 |
|
|
|
2 |
H |
0.200 |
|
|
|
3 |
F |
-0.235 |
|
|
|
4 |
Cl |
-0.005 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.221 |
1.207 |
0.392 |
1.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.898 |
1.358 |
0.191 |
y |
1.358 |
-21.834 |
0.619 |
z |
0.191 |
0.619 |
-23.505 |
|
Traceless |
| x | y | z |
x |
-1.228 |
1.358 |
0.191 |
y |
1.358 |
1.867 |
0.619 |
z |
0.191 |
0.619 |
-0.639 |
|
Polar |
3z2-r2 | -1.278 |
x2-y2 | -2.063 |
xy | 1.358 |
xz | 0.191 |
yz | 0.619 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.128 |
0.556 |
-0.082 |
y |
0.556 |
2.696 |
0.100 |
z |
-0.082 |
0.100 |
1.852 |
<r2> (average value of r
2) Å
2
<r2> |
61.245 |
(<r2>)1/2 |
7.826 |