Vibrational Frequencies calculated at M06-2X/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 |
3171 |
3019 |
0.69 |
90.16 |
0.07 |
0.14 |
2 |
A1 |
1460 |
1390 |
0.04 |
12.40 |
0.63 |
0.77 |
3 |
A1 |
604 |
575 |
5.34 |
18.12 |
0.06 |
0.12 |
4 |
A1 |
181 |
172 |
0.11 |
3.47 |
0.46 |
0.63 |
5 |
A2 |
1162 |
1106 |
0.00 |
6.48 |
0.75 |
0.86 |
6 |
B1 |
3262 |
3106 |
4.27 |
55.19 |
0.75 |
0.86 |
7 |
B1 |
847 |
806 |
4.10 |
1.34 |
0.75 |
0.86 |
8 |
B2 |
1259 |
1199 |
80.90 |
1.08 |
0.75 |
0.86 |
9 |
B2 |
679 |
647 |
99.50 |
6.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6312.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6010.9 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.328 |
|
|
|
2 |
H |
0.228 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
Br |
-0.064 |
|
|
|
5 |
Br |
-0.064 |
|
|
|
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 |
1.669 |
1.669 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.705 |
0.000 |
0.000 |
y |
0.000 |
-45.333 |
0.000 |
z |
0.000 |
0.000 |
-40.958 |
|
Traceless |
| x | y | z |
x |
-0.559 |
0.000 |
0.000 |
y |
0.000 |
-3.002 |
0.000 |
z |
0.000 |
0.000 |
3.561 |
|
Polar |
3z2-r2 | 7.122 |
x2-y2 | 1.629 |
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 |
5.561 |
0.000 |
0.000 |
y |
0.000 |
9.803 |
0.000 |
z |
0.000 |
0.000 |
6.226 |
<r2> (average value of r
2) Å
2
<r2> |
219.982 |
(<r2>)1/2 |
14.832 |