Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
1972 |
1872 |
322.59 |
4.60 |
0.31 |
0.48 |
2 |
A1 |
968 |
919 |
29.52 |
6.55 |
0.11 |
0.20 |
3 |
A1 |
555 |
527 |
6.58 |
1.60 |
0.75 |
0.86 |
4 |
B1 |
752 |
714 |
36.19 |
0.88 |
0.75 |
0.86 |
5 |
B2 |
1318 |
1252 |
339.34 |
0.28 |
0.75 |
0.86 |
6 |
B2 |
619 |
587 |
11.65 |
3.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3091.7 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 2935.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.432 |
|
|
|
2 |
C |
0.942 |
|
|
|
3 |
F |
-0.255 |
|
|
|
4 |
F |
-0.255 |
|
|
|
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 |
-0.922 |
0.922 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.160 |
0.000 |
0.000 |
y |
0.000 |
-20.994 |
0.000 |
z |
0.000 |
0.000 |
-23.101 |
|
Traceless |
| x | y | z |
x |
3.887 |
0.000 |
0.000 |
y |
0.000 |
-0.363 |
0.000 |
z |
0.000 |
0.000 |
-3.524 |
|
Polar |
3z2-r2 | -7.047 |
x2-y2 | 2.834 |
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 |
0.798 |
0.000 |
0.000 |
y |
0.000 |
1.600 |
0.000 |
z |
0.000 |
0.000 |
2.272 |
<r2> (average value of r
2) Å
2
<r2> |
56.068 |
(<r2>)1/2 |
7.488 |