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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.331779 |
| Energy at 298.15K | -643.339567 |
| HF Energy | -642.405458 |
| Nuclear repulsion energy | 275.935101 |
| 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' | 3558 | 3558 | ||||
| 2 | A' | 3235 | 3235 | ||||
| 3 | A' | 3119 | 3119 | ||||
| 4 | A' | 1631 | 1631 | ||||
| 5 | A' | 1494 | 1494 | ||||
| 6 | A' | 1405 | 1405 | ||||
| 7 | A' | 1127 | 1127 | ||||
| 8 | A' | 1021 | 1021 | ||||
| 9 | A' | 906 | 906 | ||||
| 10 | A' | 743 | 743 | ||||
| 11 | A' | 701 | 701 | ||||
| 12 | A' | 492 | 492 | ||||
| 13 | A' | 464 | 464 | ||||
| 14 | A' | 293 | 293 | ||||
| 15 | A" | 3675 | 3675 | ||||
| 16 | A" | 3242 | 3242 | ||||
| 17 | A" | 1497 | 1497 | ||||
| 18 | A" | 1340 | 1340 | ||||
| 19 | A" | 1112 | 1112 | ||||
| 20 | A" | 1008 | 1008 | ||||
| 21 | A" | 392 | 392 | ||||
| 22 | A" | 327 | 327 | ||||
| 23 | A" | 244 | 244 | ||||
| 24 | A" | 171 | 171 |
| A | B | C |
|---|---|---|
| 0.15437 | 0.14447 | 0.14115 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.675 | -0.059 | 0.000 |
| S2 | 0.107 | -0.135 | 0.000 |
| N3 | 0.532 | 1.498 | 0.000 |
| O4 | 0.532 | -0.703 | 1.286 |
| O5 | 0.532 | -0.703 | -1.286 |
| H6 | -2.033 | -1.087 | 0.000 |
| H7 | -1.998 | 0.463 | 0.897 |
| H8 | -1.998 | 0.463 | -0.897 |
| H9 | 1.066 | 1.714 | 0.837 |
| H10 | 1.066 | 1.714 | -0.837 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7833 | 2.7011 | 2.6348 | 2.6348 | 1.0883 | 1.0872 | 1.0872 | 3.3694 | 3.3694 | S2 | 1.7833 | 1.6878 | 1.4690 | 1.4690 | 2.3412 | 2.3651 | 2.3651 | 2.2447 | 2.2447 | N3 | 2.7011 | 1.6878 | 2.5490 | 2.5490 | 3.6413 | 2.8775 | 2.8775 | 1.0156 | 1.0156 | O4 | 2.6348 | 1.4690 | 2.5490 | 2.5728 | 2.8950 | 2.8133 | 3.5400 | 2.5149 | 3.2607 | O5 | 2.6348 | 1.4690 | 2.5490 | 2.5728 | 2.8950 | 3.5400 | 2.8133 | 3.2607 | 2.5149 | H6 | 1.0883 | 2.3412 | 3.6413 | 2.8950 | 2.8950 | 1.7912 | 1.7912 | 4.2592 | 4.2592 | H7 | 1.0872 | 2.3651 | 2.8775 | 2.8133 | 3.5400 | 1.7912 | 1.7946 | 3.3097 | 3.7361 | H8 | 1.0872 | 2.3651 | 2.8775 | 3.5400 | 2.8133 | 1.7912 | 1.7946 | 3.7361 | 3.3097 | H9 | 3.3694 | 2.2447 | 1.0156 | 2.5149 | 3.2607 | 4.2592 | 3.3097 | 3.7361 | 1.6742 | H10 | 3.3694 | 2.2447 | 1.0156 | 3.2607 | 2.5149 | 4.2592 | 3.7361 | 3.3097 | 1.6742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.150 | C1 | S2 | O4 | 107.827 | |
| C1 | S2 | O5 | 107.827 | S2 | C1 | H6 | 106.717 | |
| S2 | C1 | H7 | 108.520 | S2 | C1 | H8 | 108.520 | |
| S2 | N3 | H9 | 109.750 | S2 | N3 | H10 | 109.750 | |
| N3 | S2 | O4 | 107.495 | N3 | S2 | O5 | 107.495 | |
| O4 | S2 | O5 | 122.255 | H6 | C1 | H7 | 110.837 | |
| H6 | C1 | H8 | 110.837 | H7 | C1 | H8 | 111.246 | |
| H9 | N3 | H10 | 111.015 |