Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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 |
1376 |
1244 |
56.32 |
|
|
|
2 |
A |
1356 |
1227 |
183.45 |
|
|
|
3 |
A |
1278 |
1156 |
203.50 |
|
|
|
4 |
A |
1173 |
1061 |
97.32 |
|
|
|
5 |
A |
1002 |
906 |
184.59 |
|
|
|
6 |
A |
886 |
801 |
293.08 |
|
|
|
7 |
A |
721 |
652 |
12.19 |
|
|
|
8 |
A |
581 |
526 |
3.71 |
|
|
|
9 |
A |
499 |
451 |
1.05 |
|
|
|
10 |
A |
480 |
434 |
0.54 |
|
|
|
11 |
A |
430 |
389 |
0.68 |
|
|
|
12 |
A |
384 |
347 |
0.35 |
|
|
|
13 |
A |
343 |
310 |
0.62 |
|
|
|
14 |
A |
313 |
283 |
0.05 |
|
|
|
15 |
A |
261 |
236 |
0.10 |
|
|
|
16 |
A |
217 |
196 |
0.74 |
|
|
|
17 |
A |
177 |
160 |
0.46 |
|
|
|
18 |
A |
79 |
72 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5776.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 5225.4 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.780 |
|
|
|
2 |
C |
2.532 |
|
|
|
3 |
F |
-0.717 |
|
|
|
4 |
Cl |
-0.668 |
|
|
|
5 |
Cl |
-0.677 |
|
|
|
6 |
Cl |
-0.729 |
|
|
|
7 |
F |
-0.760 |
|
|
|
8 |
F |
-0.761 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.120 |
0.412 |
-0.171 |
0.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.429 |
-1.130 |
-0.715 |
y |
-1.130 |
-63.347 |
-0.250 |
z |
-0.715 |
-0.250 |
-65.721 |
|
Traceless |
| x | y | z |
x |
2.105 |
-1.130 |
-0.715 |
y |
-1.130 |
0.729 |
-0.250 |
z |
-0.715 |
-0.250 |
-2.834 |
|
Polar |
3z2-r2 | -5.668 |
x2-y2 | 0.918 |
xy | -1.130 |
xz | -0.715 |
yz | -0.250 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.743 |
-0.926 |
-0.450 |
y |
-0.926 |
9.967 |
-0.189 |
z |
-0.450 |
-0.189 |
8.027 |
<r2> (average value of r
2) Å
2
<r2> |
361.773 |
(<r2>)1/2 |
19.020 |