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 |
A' |
3370 |
3054 |
0.87 |
89.82 |
0.22 |
0.36 |
2 |
A' |
650 |
589 |
8.58 |
6.26 |
0.13 |
0.23 |
3 |
A' |
494 |
448 |
14.35 |
10.33 |
0.11 |
0.20 |
4 |
A' |
194 |
176 |
0.13 |
2.83 |
0.44 |
0.61 |
5 |
A" |
1281 |
1161 |
79.29 |
0.13 |
0.75 |
0.86 |
6 |
A" |
827 |
750 |
91.42 |
4.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3407.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 3088.5 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 |
-0.067 |
|
|
|
2 |
H |
0.105 |
|
|
|
3 |
Br |
-0.019 |
|
|
|
4 |
Br |
-0.019 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.384 |
0.972 |
0.000 |
1.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.688 |
-0.877 |
0.000 |
y |
-0.877 |
-40.738 |
0.000 |
z |
0.000 |
0.000 |
-42.653 |
|
Traceless |
| x | y | z |
x |
-1.992 |
-0.877 |
0.000 |
y |
-0.877 |
2.432 |
0.000 |
z |
0.000 |
0.000 |
-0.440 |
|
Polar |
3z2-r2 | -0.880 |
x2-y2 | -2.950 |
xy | -0.877 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.063 |
-0.100 |
0.000 |
y |
-0.100 |
6.007 |
0.000 |
z |
0.000 |
0.000 |
9.924 |
<r2> (average value of r
2) Å
2
<r2> |
217.412 |
(<r2>)1/2 |
14.745 |