Vibrational Frequencies calculated at BLYP/cc-pVDZ
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 |
3048 |
3052 |
2.95 |
|
|
|
2 |
A1 |
1358 |
1360 |
0.42 |
|
|
|
3 |
A1 |
537 |
538 |
4.17 |
|
|
|
4 |
A1 |
158 |
158 |
0.05 |
|
|
|
5 |
A2 |
1050 |
1052 |
0.00 |
|
|
|
6 |
B1 |
3143 |
3148 |
0.31 |
|
|
|
7 |
B1 |
774 |
775 |
4.87 |
|
|
|
8 |
B2 |
1151 |
1153 |
68.17 |
|
|
|
9 |
B2 |
557 |
558 |
128.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5888.1 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 5897.5 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
H |
0.106 |
|
|
|
3 |
H |
0.106 |
|
|
|
4 |
Br |
-0.044 |
|
|
|
5 |
Br |
-0.044 |
|
|
|
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 |
1.419 |
1.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.801 |
0.000 |
0.000 |
y |
0.000 |
-43.683 |
0.000 |
z |
0.000 |
0.000 |
-40.491 |
|
Traceless |
| x | y | z |
x |
-0.714 |
0.000 |
0.000 |
y |
0.000 |
-2.037 |
0.000 |
z |
0.000 |
0.000 |
2.751 |
|
Polar |
3z2-r2 | 5.502 |
x2-y2 | 0.881 |
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 |
3.984 |
0.000 |
0.000 |
y |
0.000 |
9.529 |
0.000 |
z |
0.000 |
0.000 |
5.103 |
<r2> (average value of r
2) Å
2
<r2> |
233.200 |
(<r2>)1/2 |
15.271 |