Vibrational Frequencies calculated at LSDA/3-21G*
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 |
3063 |
3008 |
4.79 |
|
|
|
2 |
A |
1292 |
1269 |
10.99 |
|
|
|
3 |
A |
1204 |
1183 |
46.17 |
|
|
|
4 |
A |
1131 |
1110 |
129.52 |
|
|
|
5 |
A |
698 |
686 |
231.46 |
|
|
|
6 |
A |
659 |
647 |
55.23 |
|
|
|
7 |
A |
395 |
388 |
2.28 |
|
|
|
8 |
A |
292 |
287 |
0.06 |
|
|
|
9 |
A |
221 |
217 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4477.5 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4396.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.133 |
|
|
|
2 |
Br |
0.004 |
|
|
|
3 |
Cl |
0.030 |
|
|
|
4 |
F |
-0.199 |
|
|
|
5 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.304 |
0.133 |
1.312 |
1.353 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.271 |
0.436 |
1.171 |
y |
0.436 |
-42.263 |
1.268 |
z |
1.171 |
1.268 |
-39.608 |
|
Traceless |
| x | y | z |
x |
-0.335 |
0.436 |
1.171 |
y |
0.436 |
-1.824 |
1.268 |
z |
1.171 |
1.268 |
2.159 |
|
Polar |
3z2-r2 | 4.318 |
x2-y2 | 0.992 |
xy | 0.436 |
xz | 1.171 |
yz | 1.268 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.143 |
-0.309 |
0.051 |
y |
-0.309 |
4.595 |
0.289 |
z |
0.051 |
0.289 |
3.594 |
<r2> (average value of r
2) Å
2
<r2> |
178.714 |
(<r2>)1/2 |
13.368 |