Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
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' |
1768 |
1749 |
154.59 |
|
|
|
2 |
A' |
1342 |
1328 |
227.54 |
|
|
|
3 |
A' |
1282 |
1269 |
218.02 |
|
|
|
4 |
A' |
1173 |
1160 |
135.66 |
|
|
|
5 |
A' |
1145 |
1133 |
182.13 |
|
|
|
6 |
A' |
999 |
989 |
306.54 |
|
|
|
7 |
A' |
738 |
730 |
8.83 |
|
|
|
8 |
A' |
634 |
627 |
12.13 |
|
|
|
9 |
A' |
577 |
571 |
0.07 |
|
|
|
10 |
A' |
493 |
488 |
2.68 |
|
|
|
11 |
A' |
357 |
354 |
0.47 |
|
|
|
12 |
A' |
350 |
346 |
0.87 |
|
|
|
13 |
A' |
246 |
243 |
0.68 |
|
|
|
14 |
A' |
172 |
170 |
1.41 |
|
|
|
15 |
A" |
1102 |
1091 |
300.78 |
|
|
|
16 |
A" |
623 |
617 |
0.97 |
|
|
|
17 |
A" |
543 |
538 |
0.68 |
|
|
|
18 |
A" |
445 |
440 |
1.62 |
|
|
|
19 |
A" |
234 |
232 |
0.56 |
|
|
|
20 |
A" |
118 |
117 |
0.22 |
|
|
|
21 |
A" |
30 |
30 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7185.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7110.5 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.390 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
C |
0.591 |
|
|
|
4 |
F |
-0.123 |
|
|
|
5 |
F |
-0.117 |
|
|
|
6 |
F |
-0.167 |
|
|
|
7 |
F |
-0.165 |
|
|
|
8 |
F |
-0.167 |
|
|
|
9 |
F |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.188 |
1.080 |
0.000 |
1.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.871 |
0.137 |
0.000 |
y |
0.137 |
-47.178 |
0.000 |
z |
0.000 |
0.000 |
-45.526 |
|
Traceless |
| x | y | z |
x |
-1.519 |
0.137 |
0.000 |
y |
0.137 |
-0.479 |
0.000 |
z |
0.000 |
0.000 |
1.998 |
|
Polar |
3z2-r2 | 3.996 |
x2-y2 | -0.693 |
xy | 0.137 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.190 |
0.407 |
0.000 |
y |
0.407 |
6.901 |
0.000 |
z |
0.000 |
0.000 |
3.626 |
<r2> (average value of r
2) Å
2
<r2> |
298.608 |
(<r2>)1/2 |
17.280 |