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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 | -643.387729 |
| Energy at 298.15K | -643.395640 |
| HF Energy | -642.496025 |
| Nuclear repulsion energy | 277.388117 |
| 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' | 3601 | 3367 | 40.72 | |||
| 2 | A' | 3240 | 3030 | 0.22 | |||
| 3 | A' | 3130 | 2927 | 0.16 | |||
| 4 | A' | 1624 | 1519 | 44.76 | |||
| 5 | A' | 1484 | 1388 | 5.38 | |||
| 6 | A' | 1406 | 1315 | 12.28 | |||
| 7 | A' | 1171 | 1095 | 209.73 | |||
| 8 | A' | 1019 | 953 | 26.56 | |||
| 9 | A' | 914 | 855 | 115.94 | |||
| 10 | A' | 751 | 702 | 11.36 | |||
| 11 | A' | 730 | 683 | 232.96 | |||
| 12 | A' | 511 | 478 | 61.89 | |||
| 13 | A' | 479 | 448 | 19.20 | |||
| 14 | A' | 299 | 279 | 5.32 | |||
| 15 | A" | 3708 | 3468 | 48.20 | |||
| 16 | A" | 3249 | 3038 | 0.42 | |||
| 17 | A" | 1486 | 1390 | 0.62 | |||
| 18 | A" | 1389 | 1299 | 304.08 | |||
| 19 | A" | 1127 | 1054 | 3.83 | |||
| 20 | A" | 1008 | 943 | 0.45 | |||
| 21 | A" | 410 | 384 | 0.53 | |||
| 22 | A" | 340 | 318 | 2.91 | |||
| 23 | A" | 234 | 219 | 4.60 | |||
| 24 | A" | 186 | 174 | 40.20 |
| A | B | C |
|---|---|---|
| 0.15683 | 0.14499 | 0.14234 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.679 | -0.062 | 0.000 |
| S2 | 0.106 | -0.135 | 0.000 |
| N3 | 0.534 | 1.491 | 0.000 |
| O4 | 0.534 | -0.696 | 1.273 |
| O5 | 0.534 | -0.696 | -1.273 |
| H6 | -2.031 | -1.090 | 0.000 |
| H7 | -2.000 | 0.459 | 0.897 |
| H8 | -2.000 | 0.459 | -0.897 |
| H9 | 1.062 | 1.703 | 0.835 |
| H10 | 1.062 | 1.703 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7860 | 2.7034 | 2.6305 | 2.6305 | 1.0867 | 1.0853 | 1.0853 | 3.3647 | 3.3647 | S2 | 1.7860 | 1.6817 | 1.4553 | 1.4553 | 2.3404 | 2.3645 | 2.3645 | 2.2335 | 2.2335 | N3 | 2.7034 | 1.6817 | 2.5306 | 2.5306 | 3.6388 | 2.8796 | 2.8796 | 1.0100 | 1.0100 | O4 | 2.6305 | 1.4553 | 2.5306 | 2.5450 | 2.8905 | 2.8104 | 3.5301 | 2.4950 | 3.2363 | O5 | 2.6305 | 1.4553 | 2.5306 | 2.5450 | 2.8905 | 3.5301 | 2.8104 | 3.2363 | 2.4950 | H6 | 1.0867 | 2.3404 | 3.6388 | 2.8905 | 2.8905 | 1.7895 | 1.7895 | 4.2498 | 4.2498 | H7 | 1.0853 | 2.3645 | 2.8796 | 2.8104 | 3.5301 | 1.7895 | 1.7932 | 3.3056 | 3.7311 | H8 | 1.0853 | 2.3645 | 2.8796 | 3.5301 | 2.8104 | 1.7895 | 1.7932 | 3.7311 | 3.3056 | H9 | 3.3647 | 2.2335 | 1.0100 | 2.4950 | 3.2363 | 4.2498 | 3.3056 | 3.7311 | 1.6695 | H10 | 3.3647 | 2.2335 | 1.0100 | 3.2363 | 2.4950 | 4.2498 | 3.7311 | 3.3056 | 1.6695 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.406 | C1 | S2 | O4 | 108.063 | |
| C1 | S2 | O5 | 108.063 | S2 | C1 | H6 | 106.563 | |
| S2 | C1 | H7 | 108.389 | S2 | C1 | H8 | 108.389 | |
| S2 | N3 | H9 | 109.612 | S2 | N3 | H10 | 109.612 | |
| N3 | S2 | O4 | 107.330 | N3 | S2 | O5 | 107.330 | |
| O4 | S2 | O5 | 121.948 | H6 | C1 | H7 | 110.954 | |
| H6 | C1 | H8 | 110.954 | H7 | C1 | H8 | 111.403 | |
| H9 | N3 | H10 | 111.480 |