Vibrational Frequencies calculated at HF/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 |
A1 |
3322 |
3005 |
8.34 |
87.80 |
0.10 |
0.18 |
2 |
A1 |
1584 |
1433 |
0.81 |
13.92 |
0.62 |
0.76 |
3 |
A1 |
623 |
563 |
7.32 |
23.59 |
0.11 |
0.19 |
4 |
A1 |
187 |
169 |
0.10 |
5.21 |
0.47 |
0.64 |
5 |
A2 |
1246 |
1127 |
0.00 |
7.25 |
0.75 |
0.86 |
6 |
B1 |
3410 |
3084 |
0.01 |
56.44 |
0.75 |
0.86 |
7 |
B1 |
895 |
810 |
5.92 |
2.37 |
0.75 |
0.86 |
8 |
B2 |
1365 |
1235 |
115.42 |
0.03 |
0.75 |
0.86 |
9 |
B2 |
714 |
646 |
106.65 |
14.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6673.3 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 6035.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.568 |
|
|
|
2 |
H |
0.300 |
|
|
|
3 |
H |
0.300 |
|
|
|
4 |
Br |
-0.017 |
|
|
|
5 |
Br |
-0.017 |
|
|
|
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 |
1.780 |
1.780 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.629 |
0.000 |
0.000 |
y |
0.000 |
-45.489 |
0.000 |
z |
0.000 |
0.000 |
-41.018 |
|
Traceless |
| x | y | z |
x |
-0.376 |
0.000 |
0.000 |
y |
0.000 |
-3.165 |
0.000 |
z |
0.000 |
0.000 |
3.541 |
|
Polar |
3z2-r2 | 7.082 |
x2-y2 | 1.860 |
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 |
3.857 |
0.000 |
0.000 |
y |
0.000 |
8.810 |
0.000 |
z |
0.000 |
0.000 |
4.965 |
<r2> (average value of r
2) Å
2
<r2> |
222.550 |
(<r2>)1/2 |
14.918 |