Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1995 |
1916 |
411.97 |
6.14 |
0.29 |
0.45 |
2 |
A1 |
977 |
938 |
47.54 |
6.69 |
0.10 |
0.17 |
3 |
A1 |
571 |
549 |
4.66 |
1.15 |
0.75 |
0.86 |
4 |
B1 |
765 |
734 |
33.15 |
0.82 |
0.75 |
0.86 |
5 |
B2 |
1283 |
1232 |
395.67 |
0.39 |
0.75 |
0.86 |
6 |
B2 |
613 |
589 |
7.63 |
2.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3102.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2979.0 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.362 |
|
|
|
2 |
C |
0.764 |
|
|
|
3 |
F |
-0.201 |
|
|
|
4 |
F |
-0.201 |
|
|
|
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 |
-1.156 |
1.156 |
CHELPG |
0.000 |
0.000 |
-1.139 |
1.139 |
AIM |
0.000 |
0.000 |
0.349 |
0.349 |
ESP |
0.000 |
0.000 |
-1.129 |
1.129 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.293 |
0.000 |
0.000 |
y |
0.000 |
-20.363 |
0.000 |
z |
0.000 |
0.000 |
-22.514 |
|
Traceless |
| x | y | z |
x |
3.146 |
0.000 |
0.000 |
y |
0.000 |
0.040 |
0.000 |
z |
0.000 |
0.000 |
-3.186 |
|
Polar |
3z2-r2 | -6.372 |
x2-y2 | 2.070 |
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 |
1.296 |
0.000 |
0.000 |
y |
0.000 |
1.992 |
0.000 |
z |
0.000 |
0.000 |
2.648 |
<r2> (average value of r
2) Å
2
<r2> |
54.698 |
(<r2>)1/2 |
7.396 |