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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.416995 |
| Energy at 298.15K | -643.424579 |
| HF Energy | -642.435434 |
| Nuclear repulsion energy | 272.391418 |
| 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' | 3459 | 3356 | ||||
| 2 | A' | 3175 | 3080 | ||||
| 3 | A' | 3056 | 2964 | ||||
| 4 | A' | 1569 | 1522 | ||||
| 5 | A' | 1432 | 1389 | ||||
| 6 | A' | 1318 | 1278 | ||||
| 7 | A' | 1072 | 1040 | ||||
| 8 | A' | 965 | 936 | ||||
| 9 | A' | 900 | 873 | ||||
| 10 | A' | 735 | 713 | ||||
| 11 | A' | 680 | 660 | ||||
| 12 | A' | 468 | 454 | ||||
| 13 | A' | 439 | 426 | ||||
| 14 | A' | 280 | 271 | ||||
| 15 | A" | 3568 | 3461 | ||||
| 16 | A" | 3182 | 3087 | ||||
| 17 | A" | 1432 | 1389 | ||||
| 18 | A" | 1272 | 1234 | ||||
| 19 | A" | 1096 | 1063 | ||||
| 20 | A" | 950 | 922 | ||||
| 21 | A" | 368 | 357 | ||||
| 22 | A" | 311 | 301 | ||||
| 23 | A" | 202 | 196 | ||||
| 24 | A" | 162 | 157 |
| A | B | C |
|---|---|---|
| 0.14966 | 0.14100 | 0.13821 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.694 | -0.041 | 0.000 |
| S2 | 0.104 | -0.138 | 0.000 |
| N3 | 0.537 | 1.525 | 0.000 |
| O4 | 0.537 | -0.717 | 1.305 |
| O5 | 0.537 | -0.717 | -1.305 |
| H6 | -2.053 | -1.082 | 0.000 |
| H7 | -2.002 | 0.492 | 0.911 |
| H8 | -2.002 | 0.492 | -0.911 |
| H9 | 1.110 | 1.678 | 0.835 |
| H10 | 1.110 | 1.678 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7997 | 2.7253 | 2.6707 | 2.6707 | 1.1011 | 1.0999 | 1.0999 | 3.3930 | 3.3930 | S2 | 1.7997 | 1.7184 | 1.4918 | 1.4918 | 2.3542 | 2.3794 | 2.3794 | 2.2375 | 2.2375 | N3 | 2.7253 | 1.7184 | 2.5944 | 2.5944 | 3.6747 | 2.8888 | 2.8888 | 1.0245 | 1.0245 | O4 | 2.6707 | 1.4918 | 2.5944 | 2.6093 | 2.9225 | 2.8395 | 3.5803 | 2.5070 | 3.2625 | O5 | 2.6707 | 1.4918 | 2.5944 | 2.6093 | 2.9225 | 3.5803 | 2.8395 | 3.2625 | 2.5070 | H6 | 1.1011 | 2.3542 | 3.6747 | 2.9225 | 2.9225 | 1.8192 | 1.8192 | 4.2800 | 4.2800 | H7 | 1.0999 | 2.3794 | 2.8888 | 2.8395 | 3.5803 | 1.8192 | 1.8225 | 3.3316 | 3.7608 | H8 | 1.0999 | 2.3794 | 2.8888 | 3.5803 | 2.8395 | 1.8192 | 1.8225 | 3.7608 | 3.3316 | H9 | 3.3930 | 2.2375 | 1.0245 | 2.5070 | 3.2625 | 4.2800 | 3.3316 | 3.7608 | 1.6705 | H10 | 3.3930 | 2.2375 | 1.0245 | 3.2625 | 2.5070 | 4.2800 | 3.7608 | 3.3316 | 1.6705 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.526 | C1 | S2 | O4 | 108.100 | |
| C1 | S2 | O5 | 108.100 | S2 | C1 | H6 | 105.983 | |
| S2 | C1 | H7 | 107.841 | S2 | C1 | H8 | 107.841 | |
| S2 | N3 | H9 | 106.564 | S2 | N3 | H10 | 106.564 | |
| N3 | S2 | O4 | 107.627 | N3 | S2 | O5 | 107.627 | |
| O4 | S2 | O5 | 121.977 | H6 | C1 | H7 | 111.488 | |
| H6 | C1 | H8 | 111.488 | H7 | C1 | H8 | 111.886 | |
| H9 | N3 | H10 | 109.224 |