Vibrational Frequencies calculated at BLYP/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' |
3632 |
3623 |
43.89 |
|
|
|
2 |
A' |
1365 |
1362 |
143.45 |
|
|
|
3 |
A' |
1207 |
1204 |
543.82 |
|
|
|
4 |
A' |
1043 |
1040 |
219.12 |
|
|
|
5 |
A' |
837 |
835 |
9.26 |
|
|
|
6 |
A' |
594 |
592 |
2.28 |
|
|
|
7 |
A' |
566 |
564 |
14.81 |
|
|
|
8 |
A' |
418 |
417 |
4.08 |
|
|
|
9 |
A" |
1078 |
1075 |
412.82 |
|
|
|
10 |
A" |
578 |
576 |
1.05 |
|
|
|
11 |
A" |
435 |
433 |
28.79 |
|
|
|
12 |
A" |
247 |
247 |
112.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5999.4 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5984.4 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.601 |
|
|
|
2 |
O |
-0.458 |
|
|
|
3 |
F |
-0.158 |
|
|
|
4 |
F |
-0.191 |
|
|
|
5 |
F |
-0.191 |
|
|
|
6 |
H |
0.398 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.064 |
-0.357 |
0.000 |
2.095 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.368 |
0.402 |
0.000 |
y |
0.402 |
-28.444 |
0.000 |
z |
0.000 |
0.000 |
-27.446 |
|
Traceless |
| x | y | z |
x |
6.577 |
0.402 |
0.000 |
y |
0.402 |
-4.037 |
0.000 |
z |
0.000 |
0.000 |
-2.540 |
|
Polar |
3z2-r2 | -5.079 |
x2-y2 | 7.076 |
xy | 0.402 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.842 |
0.017 |
0.000 |
y |
0.017 |
2.436 |
0.000 |
z |
0.000 |
0.000 |
2.271 |
<r2> (average value of r
2) Å
2
<r2> |
84.740 |
(<r2>)1/2 |
9.205 |