Vibrational Frequencies calculated at wB97X-D/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 |
A |
3845 |
3676 |
48.75 |
|
|
|
2 |
A |
1247 |
1192 |
182.83 |
|
|
|
3 |
A |
1163 |
1112 |
71.70 |
|
|
|
4 |
A |
840 |
803 |
111.93 |
|
|
|
5 |
A |
545 |
521 |
45.86 |
|
|
|
6 |
A |
434 |
415 |
12.67 |
|
|
|
7 |
A |
374 |
357 |
1.41 |
|
|
|
8 |
A |
237 |
226 |
108.26 |
|
|
|
9 |
B |
3841 |
3672 |
218.74 |
|
|
|
10 |
B |
1498 |
1432 |
294.00 |
|
|
|
11 |
B |
1182 |
1130 |
91.86 |
|
|
|
12 |
B |
894 |
855 |
341.33 |
|
|
|
13 |
B |
556 |
532 |
31.38 |
|
|
|
14 |
B |
497 |
475 |
42.90 |
|
|
|
15 |
B |
317 |
303 |
60.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8734.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8350.6 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.977 |
|
|
|
2 |
O |
-0.421 |
|
|
|
3 |
O |
-0.421 |
|
|
|
4 |
O |
-0.291 |
|
|
|
5 |
O |
-0.291 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.223 |
|
|
|
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 |
-3.186 |
3.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.370 |
-5.347 |
0.000 |
y |
-5.347 |
-36.334 |
0.000 |
z |
0.000 |
0.000 |
-34.330 |
|
Traceless |
| x | y | z |
x |
3.962 |
-5.347 |
0.000 |
y |
-5.347 |
-3.484 |
0.000 |
z |
0.000 |
0.000 |
-0.478 |
|
Polar |
3z2-r2 | -0.957 |
x2-y2 | 4.964 |
xy | -5.347 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.373 |
-0.235 |
0.000 |
y |
-0.235 |
4.944 |
0.000 |
z |
0.000 |
0.000 |
4.358 |
<r2> (average value of r
2) Å
2
<r2> |
101.882 |
(<r2>)1/2 |
10.094 |