Vibrational Frequencies calculated at BLYP/6-31G
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' |
1747 |
1734 |
128.35 |
|
|
|
2 |
A' |
1303 |
1293 |
166.26 |
|
|
|
3 |
A' |
1232 |
1223 |
154.53 |
|
|
|
4 |
A' |
1127 |
1119 |
59.32 |
|
|
|
5 |
A' |
1107 |
1099 |
165.46 |
|
|
|
6 |
A' |
950 |
942 |
235.41 |
|
|
|
7 |
A' |
682 |
677 |
6.61 |
|
|
|
8 |
A' |
587 |
582 |
15.05 |
|
|
|
9 |
A' |
544 |
540 |
0.83 |
|
|
|
10 |
A' |
455 |
451 |
4.62 |
|
|
|
11 |
A' |
341 |
339 |
2.04 |
|
|
|
12 |
A' |
330 |
327 |
0.56 |
|
|
|
13 |
A' |
241 |
239 |
0.69 |
|
|
|
14 |
A' |
171 |
170 |
2.32 |
|
|
|
15 |
A" |
1070 |
1062 |
245.45 |
|
|
|
16 |
A" |
600 |
595 |
0.74 |
|
|
|
17 |
A" |
491 |
488 |
0.51 |
|
|
|
18 |
A" |
406 |
403 |
4.15 |
|
|
|
19 |
A" |
221 |
219 |
1.57 |
|
|
|
20 |
A" |
114 |
113 |
0.52 |
|
|
|
21 |
A" |
9 |
9 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6863.0 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 6810.9 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.473 |
|
|
|
2 |
C |
0.219 |
|
|
|
3 |
C |
0.641 |
|
|
|
4 |
F |
-0.210 |
|
|
|
5 |
F |
-0.205 |
|
|
|
6 |
F |
-0.242 |
|
|
|
7 |
F |
-0.228 |
|
|
|
8 |
F |
-0.224 |
|
|
|
9 |
F |
-0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.102 |
1.080 |
0.000 |
1.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.324 |
0.099 |
0.000 |
y |
0.099 |
-49.112 |
0.000 |
z |
0.000 |
0.000 |
-45.661 |
|
Traceless |
| x | y | z |
x |
-1.937 |
0.099 |
0.000 |
y |
0.099 |
-1.620 |
0.000 |
z |
0.000 |
0.000 |
3.557 |
|
Polar |
3z2-r2 | 7.114 |
x2-y2 | -0.211 |
xy | 0.099 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.146 |
0.497 |
0.000 |
y |
0.497 |
6.757 |
0.000 |
z |
0.000 |
0.000 |
3.130 |
<r2> (average value of r
2) Å
2
<r2> |
309.851 |
(<r2>)1/2 |
17.603 |