Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3797 |
3626 |
156.60 |
|
|
|
2 |
A |
1469 |
1403 |
298.22 |
|
|
|
3 |
A |
1226 |
1170 |
186.31 |
|
|
|
4 |
A |
1156 |
1104 |
86.63 |
|
|
|
5 |
A |
872 |
833 |
259.60 |
|
|
|
6 |
A |
796 |
760 |
180.26 |
|
|
|
7 |
A |
523 |
500 |
39.05 |
|
|
|
8 |
A |
509 |
486 |
21.55 |
|
|
|
9 |
A |
487 |
465 |
33.79 |
|
|
|
10 |
A |
400 |
382 |
38.35 |
|
|
|
11 |
A |
354 |
338 |
1.72 |
|
|
|
12 |
A |
274 |
262 |
74.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5932.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5664.0 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 HSEh1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.602 |
|
|
|
2 |
H |
0.404 |
|
|
|
3 |
S |
1.678 |
|
|
|
4 |
F |
-0.392 |
|
|
|
5 |
O |
-0.550 |
|
|
|
6 |
O |
-0.539 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.828 |
0.232 |
0.774 |
2.941 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.513 |
1.046 |
-0.290 |
y |
1.046 |
-37.937 |
1.166 |
z |
-0.290 |
1.166 |
-36.132 |
|
Traceless |
| x | y | z |
x |
7.521 |
1.046 |
-0.290 |
y |
1.046 |
-5.114 |
1.166 |
z |
-0.290 |
1.166 |
-2.407 |
|
Polar |
3z2-r2 | -4.814 |
x2-y2 | 8.424 |
xy | 1.046 |
xz | -0.290 |
yz | 1.166 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.684 |
-0.331 |
-0.062 |
y |
-0.331 |
4.561 |
-0.226 |
z |
-0.062 |
-0.226 |
4.157 |
<r2> (average value of r
2) Å
2
<r2> |
100.854 |
(<r2>)1/2 |
10.043 |