Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3491 |
3350 |
92.42 |
|
|
|
2 |
Σ |
2140 |
2053 |
21.96 |
|
|
|
3 |
Σ |
608 |
583 |
1.13 |
|
|
|
4 |
Π |
641 |
615 |
44.36 |
|
|
|
4 |
Π |
641 |
615 |
44.36 |
|
|
|
5 |
Π |
310 |
297 |
5.92 |
|
|
|
5 |
Π |
310 |
297 |
5.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4070.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3905.4 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.112 |
|
|
|
2 |
C |
-0.135 |
|
|
|
3 |
Br |
0.065 |
|
|
|
4 |
H |
0.182 |
|
|
|
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 |
-0.230 |
0.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.801 |
0.000 |
0.000 |
y |
0.000 |
-30.801 |
0.000 |
z |
0.000 |
0.000 |
-22.576 |
|
Traceless |
| x | y | z |
x |
-4.113 |
0.000 |
0.000 |
y |
0.000 |
-4.113 |
0.000 |
z |
0.000 |
0.000 |
8.225 |
|
Polar |
3z2-r2 | 16.450 |
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 |
3.517 |
0.000 |
0.000 |
y |
0.000 |
3.517 |
0.000 |
z |
0.000 |
0.000 |
9.261 |
<r2> (average value of r
2) Å
2
<r2> |
84.752 |
(<r2>)1/2 |
9.206 |