Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
1142 |
1127 |
59.20 |
|
|
|
2 |
A |
1114 |
1100 |
202.78 |
|
|
|
3 |
A |
1062 |
1049 |
148.84 |
|
|
|
4 |
A |
966 |
954 |
82.33 |
|
|
|
5 |
A |
828 |
818 |
152.29 |
|
|
|
6 |
A |
752 |
743 |
315.62 |
|
|
|
7 |
A |
633 |
624 |
9.99 |
|
|
|
8 |
A |
516 |
509 |
1.97 |
|
|
|
9 |
A |
437 |
432 |
1.68 |
|
|
|
10 |
A |
416 |
410 |
0.27 |
|
|
|
11 |
A |
377 |
372 |
0.54 |
|
|
|
12 |
A |
341 |
336 |
0.02 |
|
|
|
13 |
A |
305 |
301 |
0.75 |
|
|
|
14 |
A |
279 |
276 |
0.06 |
|
|
|
15 |
A |
233 |
230 |
0.04 |
|
|
|
16 |
A |
196 |
193 |
0.48 |
|
|
|
17 |
A |
159 |
157 |
0.42 |
|
|
|
18 |
A |
70 |
69 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4912.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4849.0 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.756 |
|
|
|
2 |
C |
0.985 |
|
|
|
3 |
F |
-0.284 |
|
|
|
4 |
Cl |
-0.325 |
|
|
|
5 |
Cl |
-0.323 |
|
|
|
6 |
Cl |
-0.173 |
|
|
|
7 |
F |
-0.313 |
|
|
|
8 |
F |
-0.324 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.101 |
0.358 |
-0.146 |
0.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.080 |
-1.096 |
-0.665 |
y |
-1.096 |
-62.848 |
-0.233 |
z |
-0.665 |
-0.233 |
-65.047 |
|
Traceless |
| x | y | z |
x |
1.868 |
-1.096 |
-0.665 |
y |
-1.096 |
0.716 |
-0.233 |
z |
-0.665 |
-0.233 |
-2.583 |
|
Polar |
3z2-r2 | -5.166 |
x2-y2 | 0.768 |
xy | -1.096 |
xz | -0.665 |
yz | -0.233 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.200 |
-1.068 |
-0.542 |
y |
-1.068 |
11.193 |
-0.226 |
z |
-0.542 |
-0.226 |
8.979 |
<r2> (average value of r
2) Å
2
<r2> |
370.231 |
(<r2>)1/2 |
19.241 |