Vibrational Frequencies calculated at B1B95/Def2TZVPP
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 |
2010 |
2010 |
484.71 |
8.36 |
0.19 |
0.32 |
2 |
A1 |
998 |
998 |
58.56 |
6.51 |
0.07 |
0.13 |
3 |
A1 |
586 |
586 |
5.52 |
1.09 |
0.75 |
0.86 |
4 |
B1 |
793 |
793 |
36.66 |
0.61 |
0.75 |
0.86 |
5 |
B2 |
1281 |
1281 |
433.76 |
0.60 |
0.75 |
0.86 |
6 |
B2 |
626 |
626 |
7.65 |
2.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3146.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3146.5 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 B1B95/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.228 |
|
|
|
2 |
C |
0.489 |
|
|
|
3 |
F |
-0.130 |
|
|
|
4 |
F |
-0.130 |
|
|
|
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 |
-1.085 |
1.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.643 |
0.000 |
0.000 |
y |
0.000 |
-20.915 |
0.000 |
z |
0.000 |
0.000 |
-22.899 |
|
Traceless |
| x | y | z |
x |
3.264 |
0.000 |
0.000 |
y |
0.000 |
-0.144 |
0.000 |
z |
0.000 |
0.000 |
-3.120 |
|
Polar |
3z2-r2 | -6.240 |
x2-y2 | 2.271 |
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 |
1.626 |
0.000 |
0.000 |
y |
0.000 |
2.415 |
0.000 |
z |
0.000 |
0.000 |
3.014 |
<r2> (average value of r
2) Å
2
<r2> |
54.026 |
(<r2>)1/2 |
7.350 |