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' |
3203 |
3033 |
19.28 |
86.80 |
0.26 |
0.41 |
2 |
A' |
1324 |
1254 |
118.43 |
3.86 |
0.68 |
0.81 |
3 |
A' |
1182 |
1119 |
265.40 |
1.50 |
0.49 |
0.66 |
4 |
A' |
724 |
686 |
126.52 |
12.46 |
0.25 |
0.40 |
5 |
A' |
587 |
556 |
8.31 |
1.70 |
0.36 |
0.53 |
6 |
A' |
325 |
308 |
0.25 |
4.59 |
0.33 |
0.50 |
7 |
A" |
1424 |
1348 |
43.25 |
4.35 |
0.75 |
0.86 |
8 |
A" |
1237 |
1171 |
175.77 |
2.85 |
0.75 |
0.86 |
9 |
A" |
319 |
302 |
0.50 |
1.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5161.9 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 4888.3 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 |
0.421 |
|
|
|
2 |
H |
0.197 |
|
|
|
3 |
Br |
-0.120 |
|
|
|
4 |
F |
-0.249 |
|
|
|
5 |
F |
-0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.411 |
-0.273 |
0.000 |
1.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.786 |
2.013 |
0.000 |
y |
2.013 |
-33.496 |
0.000 |
z |
0.000 |
0.000 |
-35.310 |
|
Traceless |
| x | y | z |
x |
2.617 |
2.013 |
0.000 |
y |
2.013 |
0.052 |
0.000 |
z |
0.000 |
0.000 |
-2.669 |
|
Polar |
3z2-r2 | -5.338 |
x2-y2 | 1.710 |
xy | 2.013 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.492 |
0.480 |
0.000 |
y |
0.480 |
5.478 |
0.000 |
z |
0.000 |
0.000 |
3.437 |
<r2> (average value of r
2) Å
2
<r2> |
124.871 |
(<r2>)1/2 |
11.175 |