Vibrational Frequencies calculated at B2PLYP/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' |
1205 |
1205 |
207.29 |
1.70 |
0.75 |
0.86 |
2 |
A' |
531 |
531 |
30.93 |
23.70 |
0.10 |
0.18 |
3 |
A' |
397 |
397 |
5.45 |
11.02 |
0.29 |
0.45 |
4 |
A' |
239 |
239 |
0.29 |
9.57 |
0.57 |
0.73 |
5 |
A" |
743 |
743 |
311.12 |
6.51 |
0.75 |
0.86 |
6 |
A" |
321 |
321 |
0.59 |
5.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1717.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1717.3 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.040 |
|
|
|
2 |
F |
-0.216 |
|
|
|
3 |
Cl |
0.088 |
|
|
|
4 |
Cl |
0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.063 |
0.256 |
0.000 |
0.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.473 |
0.474 |
-0.007 |
y |
0.474 |
-36.206 |
0.025 |
z |
-0.007 |
0.025 |
-36.772 |
|
Traceless |
| x | y | z |
x |
0.016 |
0.474 |
-0.007 |
y |
0.474 |
0.417 |
0.025 |
z |
-0.007 |
0.025 |
-0.433 |
|
Polar |
3z2-r2 | -0.866 |
x2-y2 | -0.267 |
xy | 0.474 |
xz | -0.007 |
yz | 0.025 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.816 |
-0.523 |
0.001 |
y |
-0.523 |
3.611 |
0.000 |
z |
0.001 |
0.000 |
7.069 |
<r2> (average value of r
2) Å
2
<r2> |
140.840 |
(<r2>)1/2 |
11.868 |