Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
810 |
798 |
94.63 |
14.15 |
0.00 |
0.01 |
2 |
A1 |
510 |
502 |
4.28 |
12.23 |
0.44 |
0.61 |
3 |
A1 |
464 |
457 |
13.69 |
3.44 |
0.10 |
0.18 |
4 |
A1 |
201 |
198 |
1.07 |
0.54 |
0.59 |
0.74 |
5 |
A2 |
412 |
406 |
0.00 |
1.15 |
0.75 |
0.86 |
6 |
B1 |
776 |
764 |
166.23 |
4.39 |
0.75 |
0.86 |
7 |
B1 |
305 |
300 |
7.96 |
0.10 |
0.75 |
0.86 |
8 |
B2 |
685 |
675 |
587.20 |
0.71 |
0.75 |
0.86 |
9 |
B2 |
473 |
465 |
1.87 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2317.9 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2282.4 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.673 |
|
|
|
2 |
F |
-0.467 |
|
|
|
3 |
F |
-0.467 |
|
|
|
4 |
F |
-0.370 |
|
|
|
5 |
F |
-0.370 |
|
|
|
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 |
0.695 |
0.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.434 |
0.000 |
0.000 |
y |
0.000 |
-37.706 |
0.000 |
z |
0.000 |
0.000 |
-31.030 |
|
Traceless |
| x | y | z |
x |
2.934 |
0.000 |
0.000 |
y |
0.000 |
-6.474 |
0.000 |
z |
0.000 |
0.000 |
3.539 |
|
Polar |
3z2-r2 | 7.079 |
x2-y2 | 6.272 |
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 |
4.401 |
0.000 |
0.000 |
y |
0.000 |
5.707 |
0.000 |
z |
0.000 |
0.000 |
3.813 |
<r2> (average value of r
2) Å
2
<r2> |
110.896 |
(<r2>)1/2 |
10.531 |