Vibrational Frequencies calculated at PBEPBE/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' |
1760 |
1746 |
157.00 |
|
|
|
2 |
A' |
1333 |
1322 |
213.44 |
|
|
|
3 |
A' |
1277 |
1266 |
215.87 |
|
|
|
4 |
A' |
1174 |
1165 |
142.19 |
|
|
|
5 |
A' |
1130 |
1121 |
157.48 |
|
|
|
6 |
A' |
1000 |
991 |
310.07 |
|
|
|
7 |
A' |
740 |
733 |
8.38 |
|
|
|
8 |
A' |
635 |
630 |
12.67 |
|
|
|
9 |
A' |
578 |
573 |
0.13 |
|
|
|
10 |
A' |
493 |
489 |
2.62 |
|
|
|
11 |
A' |
358 |
355 |
0.30 |
|
|
|
12 |
A' |
350 |
347 |
0.98 |
|
|
|
13 |
A' |
248 |
246 |
0.64 |
|
|
|
14 |
A' |
167 |
166 |
1.05 |
|
|
|
15 |
A" |
1077 |
1068 |
286.85 |
|
|
|
16 |
A" |
634 |
628 |
0.64 |
|
|
|
17 |
A" |
546 |
542 |
0.84 |
|
|
|
18 |
A" |
443 |
439 |
1.47 |
|
|
|
19 |
A" |
237 |
235 |
0.46 |
|
|
|
20 |
A" |
118 |
117 |
0.24 |
|
|
|
21 |
A" |
30 |
30 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7163.7 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7105.0 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.973 |
|
|
|
2 |
C |
-0.112 |
|
|
|
3 |
C |
1.699 |
|
|
|
4 |
F |
-0.348 |
|
|
|
5 |
F |
-0.377 |
|
|
|
6 |
F |
-0.495 |
|
|
|
7 |
F |
-0.479 |
|
|
|
8 |
F |
-0.431 |
|
|
|
9 |
F |
-0.431 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.181 |
1.102 |
0.000 |
1.117 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.782 |
0.142 |
0.000 |
y |
0.142 |
-48.020 |
0.000 |
z |
0.000 |
0.000 |
-46.312 |
|
Traceless |
| x | y | z |
x |
-1.615 |
0.142 |
0.000 |
y |
0.142 |
-0.473 |
0.000 |
z |
0.000 |
0.000 |
2.089 |
|
Polar |
3z2-r2 | 4.177 |
x2-y2 | -0.761 |
xy | 0.142 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.678 |
0.320 |
0.000 |
y |
0.320 |
8.555 |
0.000 |
z |
0.000 |
0.000 |
5.239 |
<r2> (average value of r
2) Å
2
<r2> |
298.818 |
(<r2>)1/2 |
17.286 |