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' |
3035 |
2980 |
35.08 |
|
|
|
2 |
A' |
1161 |
1141 |
55.53 |
|
|
|
3 |
A' |
867 |
852 |
18.26 |
|
|
|
4 |
A' |
515 |
506 |
3.97 |
|
|
|
5 |
A" |
1370 |
1345 |
84.94 |
|
|
|
6 |
A" |
1225 |
1203 |
78.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4086.5 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4012.9 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 |
0.228 |
|
|
|
2 |
H |
0.206 |
|
|
|
3 |
F |
-0.217 |
|
|
|
4 |
F |
-0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.815 |
0.973 |
0.000 |
1.269 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.147 |
-0.957 |
0.000 |
y |
-0.957 |
-14.406 |
0.000 |
z |
0.000 |
0.000 |
-16.945 |
|
Traceless |
| x | y | z |
x |
0.528 |
-0.957 |
0.000 |
y |
-0.957 |
1.640 |
0.000 |
z |
0.000 |
0.000 |
-2.169 |
|
Polar |
3z2-r2 | -4.337 |
x2-y2 | -0.741 |
xy | -0.957 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.986 |
-0.299 |
0.000 |
y |
-0.299 |
1.551 |
0.000 |
z |
0.000 |
0.000 |
1.893 |
<r2> (average value of r
2) Å
2
<r2> |
37.329 |
(<r2>)1/2 |
6.110 |