Vibrational Frequencies calculated at B97D3/6-311G*
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' |
1059 |
1059 |
210.94 |
0.73 |
0.71 |
0.83 |
2 |
A' |
720 |
720 |
301.67 |
2.42 |
0.60 |
0.75 |
3 |
A' |
442 |
442 |
2.04 |
8.06 |
0.05 |
0.10 |
4 |
A' |
328 |
328 |
2.12 |
4.35 |
0.58 |
0.74 |
5 |
A' |
253 |
253 |
0.89 |
10.57 |
0.21 |
0.35 |
6 |
A' |
154 |
154 |
0.16 |
4.59 |
0.61 |
0.76 |
7 |
A" |
672 |
672 |
297.71 |
3.15 |
0.75 |
0.86 |
8 |
A" |
290 |
290 |
3.81 |
4.08 |
0.75 |
0.86 |
9 |
A" |
190 |
190 |
0.48 |
4.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2053.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2053.5 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.071 |
|
|
|
2 |
F |
-0.123 |
|
|
|
3 |
Cl |
0.049 |
|
|
|
4 |
Br |
0.072 |
|
|
|
5 |
Br |
0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.237 |
-0.267 |
0.000 |
0.357 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.669 |
0.740 |
0.000 |
y |
0.740 |
-58.760 |
0.000 |
z |
0.000 |
0.000 |
-57.299 |
|
Traceless |
| x | y | z |
x |
-1.639 |
0.740 |
0.000 |
y |
0.740 |
-0.276 |
0.000 |
z |
0.000 |
0.000 |
1.915 |
|
Polar |
3z2-r2 | 3.830 |
x2-y2 | -0.909 |
xy | 0.740 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.370 |
1.563 |
0.000 |
y |
1.563 |
8.101 |
0.000 |
z |
0.000 |
0.000 |
10.201 |
<r2> (average value of r
2) Å
2
<r2> |
351.542 |
(<r2>)1/2 |
18.749 |