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' |
3032 |
2982 |
28.24 |
|
|
|
2 |
A' |
1265 |
1245 |
78.49 |
|
|
|
3 |
A' |
1115 |
1096 |
187.37 |
|
|
|
4 |
A' |
703 |
691 |
123.71 |
|
|
|
5 |
A' |
547 |
538 |
9.28 |
|
|
|
6 |
A' |
307 |
302 |
0.19 |
|
|
|
7 |
A" |
1357 |
1335 |
29.41 |
|
|
|
8 |
A" |
1189 |
1169 |
120.86 |
|
|
|
9 |
A" |
288 |
283 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4900.8 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 4820.4 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 LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.236 |
|
|
|
2 |
H |
0.252 |
|
|
|
3 |
Br |
-0.053 |
|
|
|
4 |
F |
-0.217 |
|
|
|
5 |
F |
-0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.366 |
-0.092 |
0.000 |
1.369 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.455 |
1.921 |
0.000 |
y |
1.921 |
-33.084 |
0.000 |
z |
0.000 |
0.000 |
-35.065 |
|
Traceless |
| x | y | z |
x |
2.620 |
1.921 |
0.000 |
y |
1.921 |
0.176 |
0.000 |
z |
0.000 |
0.000 |
-2.796 |
|
Polar |
3z2-r2 | -5.591 |
x2-y2 | 1.629 |
xy | 1.921 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.964 |
0.467 |
0.000 |
y |
0.467 |
5.086 |
0.000 |
z |
0.000 |
0.000 |
3.027 |
<r2> (average value of r
2) Å
2
<r2> |
125.559 |
(<r2>)1/2 |
11.205 |