Vibrational Frequencies calculated at B2PLYP/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 |
1171 |
1171 |
106.49 |
|
|
|
2 |
A1 |
697 |
697 |
29.22 |
|
|
|
3 |
A1 |
611 |
611 |
0.08 |
|
|
|
4 |
A1 |
435 |
435 |
38.86 |
|
|
|
5 |
A1 |
123 |
123 |
0.04 |
|
|
|
6 |
A2 |
419 |
419 |
0.00 |
|
|
|
7 |
B1 |
890 |
890 |
150.02 |
|
|
|
8 |
B1 |
428 |
428 |
31.04 |
|
|
|
9 |
B1 |
239 |
239 |
0.30 |
|
|
|
10 |
B2 |
882 |
882 |
248.37 |
|
|
|
11 |
B2 |
473 |
473 |
35.11 |
|
|
|
12 |
B2 |
391 |
391 |
2.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3378.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3378.8 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.796 |
|
|
|
2 |
O |
-0.520 |
|
|
|
3 |
F |
-0.342 |
|
|
|
4 |
F |
-0.342 |
|
|
|
5 |
F |
-0.296 |
|
|
|
6 |
F |
-0.296 |
|
|
|
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 |
-0.601 |
0.601 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.442 |
0.000 |
0.000 |
y |
0.000 |
-40.782 |
0.000 |
z |
0.000 |
0.000 |
-40.071 |
|
Traceless |
| x | y | z |
x |
2.985 |
0.000 |
0.000 |
y |
0.000 |
-2.025 |
0.000 |
z |
0.000 |
0.000 |
-0.960 |
|
Polar |
3z2-r2 | -1.919 |
x2-y2 | 3.340 |
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 |
3.178 |
0.000 |
0.000 |
y |
0.000 |
3.637 |
0.000 |
z |
0.000 |
0.000 |
3.770 |
<r2> (average value of r
2) Å
2
<r2> |
144.100 |
(<r2>)1/2 |
12.004 |