Vibrational Frequencies calculated at B2PLYP/aug-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 |
A1 |
813 |
813 |
66.37 |
13.53 |
0.15 |
0.27 |
2 |
A1 |
319 |
319 |
3.86 |
1.70 |
0.64 |
0.78 |
3 |
B2 |
787 |
787 |
138.87 |
7.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 959.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 959.1 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.892 |
|
|
|
2 |
F |
-0.446 |
|
|
|
3 |
F |
-0.446 |
|
|
|
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 |
1.410 |
1.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.638 |
0.000 |
0.000 |
y |
0.000 |
-23.529 |
0.000 |
z |
0.000 |
0.000 |
-21.538 |
|
Traceless |
| x | y | z |
x |
-1.104 |
0.000 |
0.000 |
y |
0.000 |
-0.941 |
0.000 |
z |
0.000 |
0.000 |
2.045 |
|
Polar |
3z2-r2 | 4.091 |
x2-y2 | -0.109 |
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 |
2.959 |
0.000 |
0.000 |
y |
0.000 |
3.999 |
0.000 |
z |
0.000 |
0.000 |
3.479 |
<r2> (average value of r
2) Å
2
<r2> |
52.164 |
(<r2>)1/2 |
7.222 |