Vibrational Frequencies calculated at B1B95/TZVP
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 |
1263 |
1208 |
138.53 |
3.78 |
0.50 |
0.66 |
2 |
A1 |
685 |
655 |
4.90 |
1.71 |
0.37 |
0.54 |
3 |
B2 |
1152 |
1103 |
408.46 |
5.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1549.6 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1482.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.185 |
|
|
|
2 |
F |
-0.092 |
|
|
|
3 |
F |
-0.092 |
|
|
|
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 |
-0.588 |
0.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.276 |
0.000 |
0.000 |
y |
0.000 |
-16.108 |
0.000 |
z |
0.000 |
0.000 |
-17.254 |
|
Traceless |
| x | y | z |
x |
2.405 |
0.000 |
0.000 |
y |
0.000 |
-0.342 |
0.000 |
z |
0.000 |
0.000 |
-2.063 |
|
Polar |
3z2-r2 | -4.125 |
x2-y2 | 1.831 |
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 |
1.751 |
0.000 |
0.000 |
y |
0.000 |
2.486 |
0.000 |
z |
0.000 |
0.000 |
1.852 |
<r2> (average value of r
2) Å
2
<r2> |
31.695 |
(<r2>)1/2 |
5.630 |