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 |
A1 |
1902 |
1897 |
408.43 |
6.65 |
0.24 |
0.39 |
2 |
A1 |
901 |
899 |
55.79 |
7.06 |
0.10 |
0.18 |
3 |
A1 |
551 |
550 |
4.46 |
1.69 |
0.75 |
0.85 |
4 |
B1 |
732 |
730 |
27.98 |
0.61 |
0.75 |
0.86 |
5 |
B2 |
1135 |
1132 |
416.59 |
0.53 |
0.75 |
0.86 |
6 |
B2 |
587 |
586 |
3.47 |
3.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2903.6 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2896.3 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 |
O |
-0.224 |
|
|
|
2 |
C |
0.496 |
|
|
|
3 |
F |
-0.136 |
|
|
|
4 |
F |
-0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.916 |
0.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.680 |
0.000 |
0.000 |
y |
0.000 |
-20.998 |
0.000 |
z |
0.000 |
0.000 |
-22.846 |
|
Traceless |
| x | y | z |
x |
3.242 |
0.000 |
0.000 |
y |
0.000 |
-0.235 |
0.000 |
z |
0.000 |
0.000 |
-3.007 |
|
Polar |
3z2-r2 | -6.014 |
x2-y2 | 2.318 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.283 |
0.000 |
0.000 |
y |
0.000 |
2.122 |
0.000 |
z |
0.000 |
0.000 |
2.753 |
<r2> (average value of r
2) Å
2
<r2> |
55.902 |
(<r2>)1/2 |
7.477 |