Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3219 |
3086 |
0.49 |
|
|
|
2 |
A' |
1252 |
1200 |
26.14 |
|
|
|
3 |
A' |
749 |
718 |
155.21 |
|
|
|
4 |
A' |
578 |
554 |
6.79 |
|
|
|
5 |
A' |
285 |
273 |
0.04 |
|
|
|
6 |
A' |
167 |
160 |
0.00 |
|
|
|
7 |
A" |
1191 |
1142 |
46.05 |
|
|
|
8 |
A" |
675 |
647 |
135.86 |
|
|
|
9 |
A" |
204 |
195 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4159.6 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 3987.4 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.559 |
|
|
|
2 |
H |
0.350 |
|
|
|
3 |
Cl |
0.047 |
|
|
|
4 |
Br |
0.081 |
|
|
|
5 |
Br |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.002 |
0.399 |
0.000 |
1.079 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.853 |
-1.240 |
0.000 |
y |
-1.240 |
-54.642 |
0.000 |
z |
0.000 |
0.000 |
-54.583 |
|
Traceless |
| x | y | z |
x |
-0.240 |
-1.240 |
0.000 |
y |
-1.240 |
0.076 |
0.000 |
z |
0.000 |
0.000 |
0.164 |
|
Polar |
3z2-r2 | 0.328 |
x2-y2 | -0.211 |
xy | -1.240 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.775 |
1.629 |
0.000 |
y |
1.629 |
7.663 |
0.000 |
z |
0.000 |
0.000 |
9.610 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |