Vibrational Frequencies calculated at BLYP/6-311G*
| 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 |
1261 |
1258 |
182.92 |
|
|
|
| 2 |
A1 |
636 |
635 |
57.63 |
|
|
|
| 3 |
A1 |
502 |
500 |
3.49 |
|
|
|
| 4 |
A1 |
471 |
469 |
18.51 |
|
|
|
| 5 |
A1 |
119 |
119 |
0.01 |
|
|
|
| 6 |
A2 |
471 |
470 |
0.00 |
|
|
|
| 7 |
B1 |
758 |
756 |
235.13 |
|
|
|
| 8 |
B1 |
470 |
469 |
12.08 |
|
|
|
| 9 |
B1 |
241 |
240 |
0.01 |
|
|
|
| 10 |
B2 |
721 |
720 |
400.47 |
|
|
|
| 11 |
B2 |
533 |
532 |
9.60 |
|
|
|
| 12 |
B2 |
456 |
455 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3319.4 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3311.1 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 BLYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.332 |
|
|
|
| 2 |
O |
-0.334 |
|
|
|
| 3 |
F |
-0.281 |
|
|
|
| 4 |
F |
-0.281 |
|
|
|
| 5 |
F |
-0.218 |
|
|
|
| 6 |
F |
-0.218 |
|
|
|
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 |
-0.517 |
0.517 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.468 |
0.000 |
0.000 |
| y |
0.000 |
-41.112 |
0.000 |
| z |
0.000 |
0.000 |
-39.522 |
|
| Traceless |
| | x | y | z |
| x |
2.849 |
0.000 |
0.000 |
| y |
0.000 |
-2.617 |
0.000 |
| z |
0.000 |
0.000 |
-0.232 |
|
| Polar |
| 3z2-r2 | -0.465 |
| x2-y2 | 3.644 |
| 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 |
3.622 |
0.000 |
0.000 |
| y |
0.000 |
4.017 |
0.000 |
| z |
0.000 |
0.000 |
3.978 |
<r2> (average value of r
2) Å
2
| <r2> |
139.238 |
| (<r2>)1/2 |
11.800 |