Vibrational Frequencies calculated at HF/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3347 |
3022 |
13.79 |
|
|
|
2 |
A' |
1909 |
1724 |
504.37 |
|
|
|
3 |
A' |
1432 |
1293 |
126.75 |
|
|
|
4 |
A' |
656 |
592 |
189.04 |
|
|
|
5 |
A' |
375 |
339 |
11.50 |
|
|
|
6 |
A" |
1011 |
913 |
3.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4365.4 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 3941.5 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.091 |
|
|
|
2 |
O |
-0.376 |
|
|
|
3 |
H |
0.242 |
|
|
|
4 |
Br |
0.043 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.513 |
0.044 |
0.000 |
2.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.873 |
-4.450 |
0.000 |
y |
-4.450 |
-33.155 |
0.000 |
z |
0.000 |
0.000 |
-29.554 |
|
Traceless |
| x | y | z |
x |
2.481 |
-4.450 |
0.000 |
y |
-4.450 |
-3.942 |
0.000 |
z |
0.000 |
0.000 |
1.460 |
|
Polar |
3z2-r2 | 2.920 |
x2-y2 | 4.282 |
xy | -4.450 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.622 |
-0.075 |
0.000 |
y |
-0.075 |
6.358 |
0.000 |
z |
0.000 |
0.000 |
1.288 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |