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 |
3216 |
2908 |
8.99 |
|
|
|
2 |
A1 |
1558 |
1409 |
1.92 |
|
|
|
3 |
A1 |
1130 |
1022 |
1.89 |
|
|
|
4 |
A1 |
444 |
402 |
5.51 |
|
|
|
5 |
A1 |
236 |
213 |
0.03 |
|
|
|
6 |
A2 |
347 |
314 |
0.00 |
|
|
|
7 |
E |
3298 |
2983 |
8.00 |
|
|
|
7 |
E |
3298 |
2983 |
8.00 |
|
|
|
8 |
E |
1617 |
1463 |
2.80 |
|
|
|
8 |
E |
1617 |
1463 |
2.80 |
|
|
|
9 |
E |
1205 |
1090 |
56.70 |
|
|
|
9 |
E |
1205 |
1090 |
56.70 |
|
|
|
10 |
E |
715 |
647 |
90.18 |
|
|
|
10 |
E |
715 |
647 |
90.18 |
|
|
|
11 |
E |
301 |
272 |
1.45 |
|
|
|
11 |
E |
301 |
272 |
1.45 |
|
|
|
12 |
E |
165 |
149 |
0.02 |
|
|
|
12 |
E |
165 |
149 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10766.6 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9737.4 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 |
-0.361 |
|
|
|
2 |
C |
-0.551 |
|
|
|
3 |
Br |
0.051 |
|
|
|
4 |
Br |
0.051 |
|
|
|
5 |
Br |
0.051 |
|
|
|
6 |
H |
0.252 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.252 |
|
|
|
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 |
1.813 |
1.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-68.369 |
0.000 |
0.000 |
y |
0.000 |
-68.369 |
0.000 |
z |
0.000 |
0.000 |
-65.234 |
|
Traceless |
| x | y | z |
x |
-1.567 |
0.000 |
0.000 |
y |
0.000 |
-1.567 |
0.000 |
z |
0.000 |
0.000 |
3.135 |
|
Polar |
3z2-r2 | 6.270 |
x2-y2 | 0.000 |
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 |
11.039 |
0.000 |
0.000 |
y |
0.000 |
11.039 |
0.000 |
z |
0.000 |
0.000 |
8.141 |
<r2> (average value of r
2) Å
2
<r2> |
443.321 |
(<r2>)1/2 |
21.055 |