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S1C2
Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
Geometric Data calculated at TPSSh/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/aug-cc-pVDZ
| hartrees |
Energy at 0K | -625.077647 |
Energy at 298.15K | -625.081191 |
HF Energy | -625.077647 |
Nuclear repulsion energy | 187.996873 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
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' |
3656 |
3536 |
79.24 |
|
|
|
2 |
A' |
1193 |
1154 |
129.05 |
|
|
|
3 |
A' |
1069 |
1034 |
36.06 |
|
|
|
4 |
A' |
715 |
692 |
119.28 |
|
|
|
5 |
A' |
433 |
418 |
10.09 |
|
|
|
6 |
A' |
383 |
370 |
134.23 |
|
|
|
7 |
A' |
302 |
292 |
6.81 |
|
|
|
8 |
A" |
3653 |
3533 |
44.98 |
|
|
|
9 |
A" |
1078 |
1043 |
50.23 |
|
|
|
10 |
A" |
709 |
685 |
311.02 |
|
|
|
11 |
A" |
398 |
385 |
40.98 |
|
|
|
12 |
A" |
137 |
133 |
16.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6862.7 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 6638.3 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.
Geometric Data calculated at TPSSh/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.304 |
0.350 |
0.000 |
O2 |
-1.059 |
0.980 |
0.000 |
O3 |
0.304 |
-0.729 |
1.297 |
O4 |
0.304 |
-0.729 |
-1.297 |
H5 |
-0.635 |
-0.882 |
1.524 |
H6 |
-0.635 |
-0.882 |
-1.524 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.5018 | 1.6877 | 1.6877 | 2.1729 | 2.1729 |
O2 | 1.5018 | | 2.5423 | 2.5423 | 2.4427 | 2.4427 | O3 | 1.6877 | 2.5423 | | 2.5949 | 0.9783 | 2.9775 | O4 | 1.6877 | 2.5423 | 2.5949 | | 2.9775 | 0.9783 | H5 | 2.1729 | 2.4427 | 0.9783 | 2.9775 | | 3.0475 | H6 | 2.1729 | 2.4427 | 2.9775 | 0.9783 | 3.0475 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
106.104 |
|
S1 |
O4 |
H6 |
106.104 |
O2 |
S1 |
O3 |
105.561 |
|
O2 |
S1 |
O4 |
105.561 |
O3 |
S1 |
O4 |
100.490 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.359 |
|
|
|
2 |
O |
-0.697 |
|
|
|
3 |
O |
-0.495 |
|
|
|
4 |
O |
-0.495 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.662 |
-1.071 |
0.000 |
1.259 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.189 |
-0.498 |
0.000 |
y |
-0.498 |
5.406 |
0.000 |
z |
0.000 |
0.000 |
6.022 |
<r2> (average value of r
2) Å
2
<r2> |
82.855 |
(<r2>)1/2 |
9.102 |