Vibrational Frequencies calculated at PBE1PBE/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 |
3243 |
3112 |
0.00 |
|
|
|
2 |
A1 |
1659 |
1592 |
37.26 |
|
|
|
3 |
A1 |
1186 |
1139 |
0.94 |
|
|
|
4 |
A1 |
600 |
575 |
9.03 |
|
|
|
5 |
A1 |
107 |
103 |
0.03 |
|
|
|
6 |
A2 |
914 |
877 |
0.00 |
|
|
|
7 |
A2 |
390 |
374 |
0.00 |
|
|
|
8 |
B1 |
696 |
668 |
74.87 |
|
|
|
9 |
B2 |
3221 |
3091 |
18.52 |
|
|
|
10 |
B2 |
1288 |
1236 |
44.03 |
|
|
|
11 |
B2 |
776 |
744 |
71.80 |
|
|
|
12 |
B2 |
483 |
464 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7281.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 6987.1 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.139 |
|
|
|
2 |
C |
-0.139 |
|
|
|
3 |
Br |
-0.044 |
|
|
|
4 |
Br |
-0.044 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.183 |
|
|
|
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 |
1.693 |
1.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.456 |
0.000 |
0.000 |
y |
0.000 |
-48.544 |
0.000 |
z |
0.000 |
0.000 |
-42.333 |
|
Traceless |
| x | y | z |
x |
-5.018 |
0.000 |
0.000 |
y |
0.000 |
-2.150 |
0.000 |
z |
0.000 |
0.000 |
7.167 |
|
Polar |
3z2-r2 | 14.335 |
x2-y2 | -1.912 |
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 |
4.858 |
0.000 |
0.000 |
y |
0.000 |
11.551 |
0.000 |
z |
0.000 |
0.000 |
8.400 |
<r2> (average value of r
2) Å
2
<r2> |
287.133 |
(<r2>)1/2 |
16.945 |