Vibrational Frequencies calculated at BLYP/3-21G
| 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 |
1101 |
1095 |
82.87 |
|
|
|
| 2 |
A1 |
619 |
616 |
25.27 |
|
|
|
| 3 |
A1 |
537 |
534 |
0.23 |
|
|
|
| 4 |
A1 |
382 |
380 |
22.05 |
|
|
|
| 5 |
A1 |
102 |
101 |
0.00 |
|
|
|
| 6 |
A2 |
366 |
364 |
0.00 |
|
|
|
| 7 |
B1 |
791 |
787 |
135.14 |
|
|
|
| 8 |
B1 |
383 |
380 |
17.67 |
|
|
|
| 9 |
B1 |
215 |
214 |
0.06 |
|
|
|
| 10 |
B2 |
780 |
776 |
205.16 |
|
|
|
| 11 |
B2 |
419 |
417 |
20.49 |
|
|
|
| 12 |
B2 |
351 |
349 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3022.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3005.8 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 BLYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.508 |
|
|
|
| 2 |
O |
-0.462 |
|
|
|
| 3 |
F |
-0.279 |
|
|
|
| 4 |
F |
-0.279 |
|
|
|
| 5 |
F |
-0.244 |
|
|
|
| 6 |
F |
-0.244 |
|
|
|
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 |
-0.496 |
0.496 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.016 |
0.000 |
0.000 |
| y |
0.000 |
-39.745 |
0.000 |
| z |
0.000 |
0.000 |
-39.229 |
|
| Traceless |
| | x | y | z |
| x |
2.472 |
0.000 |
0.000 |
| y |
0.000 |
-1.623 |
0.000 |
| z |
0.000 |
0.000 |
-0.849 |
|
| Polar |
| 3z2-r2 | -1.697 |
| x2-y2 | 2.730 |
| 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 |
3.493 |
0.000 |
0.000 |
| y |
0.000 |
4.066 |
0.000 |
| z |
0.000 |
0.000 |
3.964 |
<r2> (average value of r
2) Å
2
| <r2> |
149.548 |
| (<r2>)1/2 |
12.229 |