Vibrational Frequencies calculated at B97D3/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3093 |
3040 |
2.57 |
84.96 |
0.08 |
0.14 |
2 |
A1 |
1416 |
1391 |
0.32 |
13.73 |
0.56 |
0.72 |
3 |
A1 |
552 |
543 |
4.29 |
19.35 |
0.06 |
0.12 |
4 |
A1 |
166 |
163 |
0.06 |
4.78 |
0.44 |
0.61 |
5 |
A2 |
1110 |
1091 |
0.00 |
5.25 |
0.75 |
0.86 |
6 |
B1 |
3191 |
3136 |
1.20 |
52.21 |
0.75 |
0.86 |
7 |
B1 |
817 |
803 |
4.96 |
1.34 |
0.75 |
0.86 |
8 |
B2 |
1210 |
1189 |
84.29 |
1.09 |
0.75 |
0.86 |
9 |
B2 |
577 |
567 |
133.64 |
4.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6065.3 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 5961.0 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
H |
0.217 |
|
|
|
3 |
H |
0.217 |
|
|
|
4 |
Br |
-0.069 |
|
|
|
5 |
Br |
-0.069 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.588 |
1.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.344 |
0.000 |
0.000 |
y |
0.000 |
-44.796 |
0.000 |
z |
0.000 |
0.000 |
-40.649 |
|
Traceless |
| x | y | z |
x |
-0.622 |
0.000 |
0.000 |
y |
0.000 |
-2.799 |
0.000 |
z |
0.000 |
0.000 |
3.421 |
|
Polar |
3z2-r2 | 6.842 |
x2-y2 | 1.452 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.786 |
0.000 |
0.000 |
y |
0.000 |
10.727 |
0.000 |
z |
0.000 |
0.000 |
6.487 |
<r2> (average value of r
2) Å
2
<r2> |
226.531 |
(<r2>)1/2 |
15.051 |