Vibrational Frequencies calculated at M06-2X/TZVP
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 |
3066 |
2901 |
1.04 |
|
|
|
2 |
A1 |
1422 |
1345 |
6.42 |
|
|
|
3 |
A1 |
1081 |
1022 |
6.43 |
|
|
|
4 |
A1 |
425 |
403 |
4.79 |
|
|
|
5 |
A1 |
309 |
293 |
0.00 |
|
|
|
6 |
A1 |
227 |
215 |
0.02 |
|
|
|
7 |
E |
3157 |
2987 |
0.65 |
|
|
|
7 |
E |
3157 |
2987 |
0.69 |
|
|
|
8 |
E |
1480 |
1400 |
3.31 |
|
|
|
8 |
E |
1480 |
1400 |
3.24 |
|
|
|
9 |
E |
1104 |
1044 |
55.96 |
|
|
|
9 |
E |
1104 |
1044 |
55.55 |
|
|
|
10 |
E |
669 |
633 |
82.34 |
|
|
|
10 |
E |
669 |
633 |
81.07 |
|
|
|
11 |
E |
287 |
272 |
1.55 |
|
|
|
11 |
E |
287 |
271 |
1.54 |
|
|
|
12 |
E |
156 |
148 |
0.02 |
|
|
|
12 |
E |
156 |
148 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10117.4 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 9573.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.087 |
|
|
|
2 |
C |
-0.387 |
|
|
|
3 |
Br |
-0.011 |
|
|
|
4 |
Br |
-0.011 |
|
|
|
5 |
Br |
-0.011 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.170 |
|
|
|
8 |
H |
0.170 |
|
|
|
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 |
1.709 |
1.709 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-67.846 |
0.000 |
0.000 |
y |
0.000 |
-67.846 |
0.000 |
z |
0.000 |
0.000 |
-64.997 |
|
Traceless |
| x | y | z |
x |
-1.425 |
0.000 |
0.000 |
y |
0.000 |
-1.425 |
0.000 |
z |
0.000 |
0.000 |
2.849 |
|
Polar |
3z2-r2 | 5.699 |
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 |
12.261 |
0.000 |
0.000 |
y |
0.000 |
12.259 |
0.004 |
z |
0.000 |
0.004 |
9.176 |
<r2> (average value of r
2) Å
2
<r2> |
445.010 |
(<r2>)1/2 |
21.095 |