Vibrational Frequencies calculated at B1B95/6-31+G**
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' |
3228 |
3088 |
4.27 |
|
|
|
2 |
A' |
1233 |
1179 |
26.61 |
|
|
|
3 |
A' |
758 |
725 |
135.71 |
|
|
|
4 |
A' |
587 |
562 |
8.53 |
|
|
|
5 |
A' |
288 |
275 |
0.04 |
|
|
|
6 |
A' |
174 |
167 |
0.01 |
|
|
|
7 |
A" |
1182 |
1131 |
43.62 |
|
|
|
8 |
A" |
675 |
646 |
124.79 |
|
|
|
9 |
A" |
208 |
199 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4166.6 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 3985.8 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.381 |
|
|
|
2 |
H |
0.267 |
|
|
|
3 |
Cl |
0.126 |
|
|
|
4 |
Br |
-0.006 |
|
|
|
5 |
Br |
-0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.932 |
0.488 |
0.000 |
1.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.889 |
-1.295 |
0.000 |
y |
-1.295 |
-54.345 |
0.000 |
z |
0.000 |
0.000 |
-54.834 |
|
Traceless |
| x | y | z |
x |
-0.299 |
-1.295 |
0.000 |
y |
-1.295 |
0.516 |
0.000 |
z |
0.000 |
0.000 |
-0.217 |
|
Polar |
3z2-r2 | -0.434 |
x2-y2 | -0.543 |
xy | -1.295 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.516 |
1.335 |
0.000 |
y |
1.335 |
8.901 |
0.000 |
z |
0.000 |
0.000 |
10.768 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |