Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3613 |
3282 |
97.98 |
|
|
|
2 |
Σ |
2350 |
2135 |
17.59 |
|
|
|
3 |
Σ |
640 |
582 |
0.22 |
|
|
|
4 |
Π |
813 |
739 |
45.66 |
|
|
|
4 |
Π |
813 |
739 |
45.66 |
|
|
|
5 |
Π |
365 |
331 |
10.98 |
|
|
|
5 |
Π |
365 |
331 |
10.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4479.1 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4069.7 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.056 |
|
|
|
2 |
C |
-0.398 |
|
|
|
3 |
Br |
0.107 |
|
|
|
4 |
H |
0.234 |
|
|
|
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 |
-0.523 |
0.523 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.143 |
0.000 |
0.000 |
y |
0.000 |
-31.143 |
0.000 |
z |
0.000 |
0.000 |
-22.107 |
|
Traceless |
| x | y | z |
x |
-4.518 |
0.000 |
0.000 |
y |
0.000 |
-4.518 |
0.000 |
z |
0.000 |
0.000 |
9.036 |
|
Polar |
3z2-r2 | 18.072 |
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 |
4.547 |
0.000 |
0.000 |
y |
0.000 |
4.547 |
0.000 |
z |
0.000 |
0.000 |
9.231 |
<r2> (average value of r
2) Å
2
<r2> |
83.919 |
(<r2>)1/2 |
9.161 |