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 | -623.150570 |
Energy at 298.15K | -623.151980 |
HF Energy | -623.150570 |
Nuclear repulsion energy | 163.253862 |
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' | 800 | 765 | 0.00 | 27.55 | 0.11 | 0.20 |
2 | A2" | 297 | 284 | 27.02 | 0.00 | 0.75 | 0.86 |
3 | E' | 1024 | 980 | 59.56 | 5.45 | 0.75 | 0.86 |
3 | E' | 1024 | 980 | 59.56 | 5.45 | 0.75 | 0.86 |
4 | E' | 356 | 340 | 17.50 | 7.07 | 0.75 | 0.86 |
4 | E' | 356 | 340 | 17.50 | 7.07 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.27309 | 0.27309 | 0.13654 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.604 | 0.000 |
O3 | 1.389 | -0.802 | 0.000 |
O4 | -1.389 | -0.802 | 0.000 |
S1 | O2 | O3 | O4 | |
---|---|---|---|---|
S1 | 1.6040 | 1.6040 | 1.6040 | O2 | 1.6040 | 2.7783 | 2.7783 | O3 | 1.6040 | 2.7783 | 2.7783 | O4 | 1.6040 | 2.7783 | 2.7783 |
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 | 1.324 | |||
2 | O | -0.441 | |||
3 | O | -0.441 | |||
4 | O | -0.441 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.323 | 0.000 | 0.000 |
y | 0.000 | 5.323 | 0.000 |
z | 0.000 | 0.000 | 1.747 |
<r2> | 81.286 |
---|---|
(<r2>)1/2 | 9.016 |