Vibrational Frequencies calculated at BLYP/cc-pV(T+d)Z
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 |
1018 |
1013 |
295.13 |
1.09 |
0.67 |
0.80 |
2 |
A1 |
626 |
624 |
13.39 |
6.08 |
0.00 |
0.00 |
3 |
A1 |
416 |
414 |
2.07 |
8.72 |
0.18 |
0.30 |
4 |
A1 |
243 |
242 |
0.10 |
3.37 |
0.62 |
0.77 |
5 |
A2 |
302 |
301 |
0.00 |
1.53 |
0.75 |
0.86 |
6 |
B1 |
798 |
794 |
405.02 |
1.84 |
0.75 |
0.86 |
7 |
B1 |
399 |
397 |
3.95 |
4.41 |
0.75 |
0.86 |
8 |
B2 |
1076 |
1072 |
214.48 |
0.57 |
0.75 |
0.86 |
9 |
B2 |
412 |
410 |
0.10 |
1.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2645.0 cm
-1
Scaled (by 0.9958) Zero Point Vibrational Energy (zpe) 2633.9 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 BLYP/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.379 |
|
|
|
2 |
F |
-0.116 |
|
|
|
3 |
F |
-0.116 |
|
|
|
4 |
Cl |
-0.073 |
|
|
|
5 |
Cl |
-0.073 |
|
|
|
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 |
-0.282 |
0.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.118 |
0.000 |
0.000 |
y |
0.000 |
-41.262 |
0.000 |
z |
0.000 |
0.000 |
-40.434 |
|
Traceless |
| x | y | z |
x |
1.729 |
0.000 |
0.000 |
y |
0.000 |
-1.486 |
0.000 |
z |
0.000 |
0.000 |
-0.244 |
|
Polar |
3z2-r2 | -0.487 |
x2-y2 | 2.143 |
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 |
7.399 |
0.000 |
0.000 |
y |
0.000 |
4.369 |
0.000 |
z |
0.000 |
0.000 |
5.361 |
<r2> (average value of r
2) Å
2
<r2> |
161.078 |
(<r2>)1/2 |
12.692 |