Vibrational Frequencies calculated at wB97X-D/TZVP
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 |
3839 |
3667 |
58.75 |
|
|
|
2 |
A |
1211 |
1156 |
188.58 |
|
|
|
3 |
A |
1158 |
1106 |
82.08 |
|
|
|
4 |
A |
814 |
777 |
124.97 |
|
|
|
5 |
A |
524 |
500 |
64.65 |
|
|
|
6 |
A |
426 |
407 |
18.81 |
|
|
|
7 |
A |
368 |
352 |
5.24 |
|
|
|
8 |
A |
253 |
242 |
95.60 |
|
|
|
9 |
B |
3836 |
3663 |
201.61 |
|
|
|
10 |
B |
1466 |
1400 |
321.55 |
|
|
|
11 |
B |
1173 |
1120 |
97.74 |
|
|
|
12 |
B |
865 |
826 |
355.50 |
|
|
|
13 |
B |
537 |
513 |
32.96 |
|
|
|
14 |
B |
483 |
461 |
51.72 |
|
|
|
15 |
B |
312 |
298 |
76.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8631.5 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 8243.0 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 wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.791 |
|
|
|
2 |
O |
-0.358 |
|
|
|
3 |
O |
-0.358 |
|
|
|
4 |
O |
-0.361 |
|
|
|
5 |
O |
-0.361 |
|
|
|
6 |
H |
0.324 |
|
|
|
7 |
H |
0.324 |
|
|
|
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 |
-3.224 |
3.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.774 |
-5.655 |
0.000 |
y |
-5.655 |
-37.311 |
0.000 |
z |
0.000 |
0.000 |
-34.717 |
|
Traceless |
| x | y | z |
x |
3.240 |
-5.655 |
0.000 |
y |
-5.655 |
-3.565 |
0.000 |
z |
0.000 |
0.000 |
0.325 |
|
Polar |
3z2-r2 | 0.651 |
x2-y2 | 4.537 |
xy | -5.655 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.295 |
-0.222 |
0.000 |
y |
-0.222 |
5.069 |
0.000 |
z |
0.000 |
0.000 |
4.353 |
<r2> (average value of r
2) Å
2
<r2> |
104.320 |
(<r2>)1/2 |
10.214 |