Vibrational Frequencies calculated at LSDA/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 |
3080 |
3023 |
3.46 |
|
|
|
| 2 |
A |
1294 |
1269 |
23.82 |
|
|
|
| 3 |
A |
1183 |
1161 |
61.06 |
|
|
|
| 4 |
A |
1167 |
1146 |
178.82 |
|
|
|
| 5 |
A |
757 |
743 |
210.20 |
|
|
|
| 6 |
A |
648 |
636 |
76.18 |
|
|
|
| 7 |
A |
419 |
412 |
1.43 |
|
|
|
| 8 |
A |
304 |
298 |
0.45 |
|
|
|
| 9 |
A |
222 |
218 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4537.5 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4452.7 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 LSDA/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.058 |
|
|
|
| 2 |
Br |
-0.059 |
|
|
|
| 3 |
Cl |
0.031 |
|
|
|
| 4 |
F |
-0.163 |
|
|
|
| 5 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.057 |
0.277 |
1.208 |
1.241 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-41.190 |
0.410 |
1.072 |
| y |
0.410 |
-41.870 |
1.182 |
| z |
1.072 |
1.182 |
-39.723 |
|
| Traceless |
| | x | y | z |
| x |
-0.393 |
0.410 |
1.072 |
| y |
0.410 |
-1.414 |
1.182 |
| z |
1.072 |
1.182 |
1.807 |
|
| Polar |
| 3z2-r2 | 3.615 |
| x2-y2 | 0.680 |
| xy | 0.410 |
| xz | 1.072 |
| yz | 1.182 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.708 |
-0.316 |
0.044 |
| y |
-0.316 |
4.991 |
0.305 |
| z |
0.044 |
0.305 |
4.116 |
<r2> (average value of r
2) Å
2
| <r2> |
177.807 |
| (<r2>)1/2 |
13.334 |