Vibrational Frequencies calculated at B1B95/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
854 |
821 |
98.08 |
|
|
|
2 |
A' |
605 |
582 |
9.96 |
|
|
|
3 |
A' |
346 |
332 |
15.01 |
|
|
|
4 |
A' |
162 |
156 |
8.99 |
|
|
|
5 |
A" |
763 |
733 |
410.74 |
|
|
|
6 |
A" |
435 |
418 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1582.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1520.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.926 |
|
|
|
2 |
F |
-0.249 |
|
|
|
3 |
F |
-0.339 |
|
|
|
4 |
F |
-0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.819 |
-0.639 |
0.000 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.099 |
-0.052 |
0.000 |
y |
-0.052 |
-25.266 |
0.000 |
z |
0.000 |
0.000 |
-32.068 |
|
Traceless |
| x | y | z |
x |
2.568 |
-0.052 |
0.000 |
y |
-0.052 |
3.818 |
0.000 |
z |
0.000 |
0.000 |
-6.386 |
|
Polar |
3z2-r2 | -12.772 |
x2-y2 | -0.833 |
xy | -0.052 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.583 |
0.144 |
0.000 |
y |
0.144 |
1.739 |
0.000 |
z |
0.000 |
0.000 |
4.376 |
<r2> (average value of r
2) Å
2
<r2> |
85.938 |
(<r2>)1/2 |
9.270 |