Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3296 |
2987 |
3.47 |
90.47 |
0.07 |
0.13 |
2 |
A1 |
1569 |
1422 |
0.17 |
12.31 |
0.57 |
0.73 |
3 |
A1 |
625 |
566 |
6.82 |
22.69 |
0.11 |
0.19 |
4 |
A1 |
185 |
168 |
0.13 |
3.86 |
0.40 |
0.57 |
5 |
A2 |
1227 |
1112 |
0.00 |
2.00 |
0.75 |
0.86 |
6 |
B1 |
3383 |
3066 |
1.33 |
48.09 |
0.75 |
0.86 |
7 |
B1 |
889 |
806 |
3.60 |
0.85 |
0.75 |
0.86 |
8 |
B2 |
1342 |
1216 |
90.65 |
0.93 |
0.75 |
0.86 |
9 |
B2 |
718 |
651 |
94.42 |
12.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6616.9 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 5997.5 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.096 |
|
|
|
2 |
H |
0.137 |
|
|
|
3 |
H |
0.137 |
|
|
|
4 |
Br |
-0.089 |
|
|
|
5 |
Br |
-0.089 |
|
|
|
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 |
1.715 |
1.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.418 |
0.000 |
0.000 |
y |
0.000 |
-45.506 |
0.000 |
z |
0.000 |
0.000 |
-40.879 |
|
Traceless |
| x | y | z |
x |
-0.226 |
0.000 |
0.000 |
y |
0.000 |
-3.357 |
0.000 |
z |
0.000 |
0.000 |
3.584 |
|
Polar |
3z2-r2 | 7.167 |
x2-y2 | 2.088 |
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 |
5.475 |
0.000 |
0.000 |
y |
0.000 |
10.030 |
0.000 |
z |
0.000 |
0.000 |
6.357 |
<r2> (average value of r
2) Å
2
<r2> |
221.270 |
(<r2>)1/2 |
14.875 |