Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
835 |
796 |
31.14 |
|
|
|
2 |
A' |
585 |
558 |
47.88 |
|
|
|
3 |
A' |
446 |
425 |
2.74 |
|
|
|
4 |
A' |
317 |
303 |
28.47 |
|
|
|
5 |
A' |
211 |
201 |
9.49 |
|
|
|
6 |
A' |
131 |
125 |
2.29 |
|
|
|
7 |
A" |
691 |
659 |
240.70 |
|
|
|
8 |
A" |
320 |
305 |
2.06 |
|
|
|
9 |
A" |
275 |
262 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1905.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1817.3 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.325 |
|
|
|
2 |
O |
-0.376 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
F |
-0.351 |
|
|
|
5 |
F |
-0.351 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.658 |
0.497 |
0.000 |
1.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.977 |
0.977 |
0.000 |
y |
0.977 |
-33.362 |
0.000 |
z |
0.000 |
0.000 |
-39.980 |
|
Traceless |
| x | y | z |
x |
5.694 |
0.977 |
0.000 |
y |
0.977 |
2.116 |
0.000 |
z |
0.000 |
0.000 |
-7.810 |
|
Polar |
3z2-r2 | -15.621 |
x2-y2 | 2.385 |
xy | 0.977 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.883 |
-1.216 |
0.000 |
y |
-1.216 |
4.561 |
0.000 |
z |
0.000 |
0.000 |
6.583 |
<r2> (average value of r
2) Å
2
<r2> |
129.669 |
(<r2>)1/2 |
11.387 |