Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -623.533645 |
Energy at 298.15K | -623.535582 |
HF Energy | -623.533645 |
Nuclear repulsion energy | 179.753802 |
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' | 1000 | 993 | 0.00 | 31.18 | 0.08 | 0.15 |
2 | A2" | 453 | 450 | 24.16 | 0.00 | 0.75 | 0.86 |
3 | E' | 1320 | 1311 | 155.82 | 6.25 | 0.75 | 0.86 |
3 | E' | 1320 | 1311 | 155.82 | 6.24 | 0.75 | 0.86 |
4 | E' | 485 | 482 | 21.12 | 3.89 | 0.75 | 0.86 |
4 | E' | 485 | 482 | 21.12 | 3.89 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.33108 | 0.33108 | 0.16554 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.457 | 0.000 |
O3 | 1.262 | -0.728 | 0.000 |
O4 | -1.262 | -0.728 | 0.000 |
S1 | O2 | O3 | O4 | |
---|---|---|---|---|
S1 | 1.4568 | 1.4568 | 1.4568 | O2 | 1.4568 | 2.5232 | 2.5232 | O3 | 1.4568 | 2.5232 | 2.5232 | O4 | 1.4568 | 2.5232 | 2.5232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | O3 | 120.000 | O2 | S1 | O4 | 120.000 | |
O3 | S1 | O4 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.910 | |||
2 | O | -0.303 | |||
3 | O | -0.303 | |||
4 | O | -0.303 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.566 | 0.000 | 0.000 |
y | 0.000 | 4.566 | 0.000 |
z | 0.000 | 0.000 | 2.423 |
<r2> | 69.017 |
---|---|
(<r2>)1/2 | 8.308 |