Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)
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' |
3164 |
3164 |
0.03 |
67.01 |
0.20 |
0.34 |
2 |
A' |
1334 |
1334 |
11.02 |
4.49 |
0.38 |
0.55 |
3 |
A' |
1114 |
1114 |
182.79 |
3.26 |
0.46 |
0.63 |
4 |
A' |
636 |
636 |
22.30 |
13.81 |
0.05 |
0.10 |
5 |
A' |
368 |
368 |
0.22 |
5.72 |
0.10 |
0.19 |
6 |
A' |
173 |
173 |
0.00 |
2.78 |
0.36 |
0.53 |
7 |
A" |
1207 |
1207 |
76.94 |
1.55 |
0.75 |
0.86 |
8 |
A" |
734 |
734 |
184.23 |
4.94 |
0.75 |
0.86 |
9 |
A" |
305 |
305 |
0.01 |
1.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4517.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4517.5 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 wB97X-D/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.086 |
|
|
|
2 |
H |
0.207 |
|
|
|
3 |
F |
-0.250 |
|
|
|
4 |
Br |
-0.021 |
|
|
|
5 |
Br |
-0.021 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.073 |
0.409 |
0.000 |
1.149 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.000 |
-2.199 |
0.000 |
y |
-2.199 |
-46.810 |
0.000 |
z |
0.000 |
0.000 |
-46.774 |
|
Traceless |
| x | y | z |
x |
-1.208 |
-2.199 |
0.000 |
y |
-2.199 |
0.577 |
0.000 |
z |
0.000 |
0.000 |
0.631 |
|
Polar |
3z2-r2 | 1.261 |
x2-y2 | -1.190 |
xy | -2.199 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.890 |
0.211 |
0.000 |
y |
0.211 |
7.636 |
0.000 |
z |
0.000 |
0.000 |
10.982 |
<r2> (average value of r
2) Å
2
<r2> |
253.804 |
(<r2>)1/2 |
15.931 |