Vibrational Frequencies calculated at B3LYP/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' |
3068 |
2966 |
14.26 |
|
|
|
2 |
A' |
1491 |
1442 |
4.44 |
|
|
|
3 |
A' |
1446 |
1398 |
15.54 |
|
|
|
4 |
A' |
1297 |
1254 |
165.16 |
|
|
|
5 |
A' |
1168 |
1129 |
290.57 |
|
|
|
6 |
A' |
1100 |
1064 |
92.45 |
|
|
|
7 |
A' |
837 |
809 |
18.75 |
|
|
|
8 |
A' |
657 |
635 |
32.91 |
|
|
|
9 |
A' |
543 |
525 |
8.46 |
|
|
|
10 |
A' |
406 |
393 |
0.68 |
|
|
|
11 |
A' |
216 |
209 |
3.41 |
|
|
|
12 |
A" |
3128 |
3024 |
13.01 |
|
|
|
13 |
A" |
1309 |
1265 |
112.48 |
|
|
|
14 |
A" |
1198 |
1158 |
105.89 |
|
|
|
15 |
A" |
973 |
940 |
78.97 |
|
|
|
16 |
A" |
526 |
509 |
1.98 |
|
|
|
17 |
A" |
349 |
337 |
1.12 |
|
|
|
18 |
A" |
104 |
100 |
5.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9907.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9578.5 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.562 |
|
|
|
2 |
C |
0.041 |
|
|
|
3 |
F |
-0.209 |
|
|
|
4 |
F |
-0.196 |
|
|
|
5 |
F |
-0.196 |
|
|
|
6 |
F |
-0.252 |
|
|
|
7 |
H |
0.124 |
|
|
|
8 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.282 |
1.539 |
0.000 |
2.003 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.230 |
-3.126 |
0.000 |
y |
-3.126 |
-33.327 |
0.000 |
z |
0.000 |
0.000 |
-31.564 |
|
Traceless |
| x | y | z |
x |
0.215 |
-3.126 |
0.000 |
y |
-3.126 |
-1.430 |
0.000 |
z |
0.000 |
0.000 |
1.215 |
|
Polar |
3z2-r2 | 2.430 |
x2-y2 | 1.097 |
xy | -3.126 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.467 |
0.023 |
0.000 |
y |
0.023 |
3.581 |
0.000 |
z |
0.000 |
0.000 |
3.441 |
<r2> (average value of r
2) Å
2
<r2> |
134.271 |
(<r2>)1/2 |
11.588 |