Vibrational Frequencies calculated at BLYP/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 |
A1 |
1066 |
1057 |
305.33 |
1.04 |
0.48 |
0.65 |
2 |
A1 |
623 |
618 |
18.74 |
5.30 |
0.00 |
0.00 |
3 |
A1 |
413 |
409 |
2.07 |
10.38 |
0.21 |
0.34 |
4 |
A1 |
245 |
243 |
0.00 |
4.43 |
0.63 |
0.78 |
5 |
A2 |
301 |
299 |
0.00 |
1.99 |
0.75 |
0.86 |
6 |
B1 |
804 |
797 |
441.49 |
1.48 |
0.75 |
0.86 |
7 |
B1 |
397 |
393 |
4.67 |
4.91 |
0.75 |
0.86 |
8 |
B2 |
1155 |
1146 |
226.00 |
0.32 |
0.75 |
0.86 |
9 |
B2 |
409 |
406 |
0.90 |
2.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2705.7 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 2683.7 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
F |
-0.174 |
|
|
|
3 |
F |
-0.174 |
|
|
|
4 |
Cl |
0.017 |
|
|
|
5 |
Cl |
0.017 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.094 |
0.094 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.326 |
0.000 |
0.000 |
y |
0.000 |
-40.480 |
0.000 |
z |
0.000 |
0.000 |
-39.674 |
|
Traceless |
| x | y | z |
x |
0.751 |
0.000 |
0.000 |
y |
0.000 |
-0.980 |
0.000 |
z |
0.000 |
0.000 |
0.229 |
|
Polar |
3z2-r2 | 0.458 |
x2-y2 | 1.154 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.654 |
0.000 |
0.000 |
y |
0.000 |
3.464 |
0.000 |
z |
0.000 |
0.000 |
4.500 |
<r2> (average value of r
2) Å
2
<r2> |
162.193 |
(<r2>)1/2 |
12.736 |