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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 | -639.723158 |
| Energy at 298.15K | -639.731171 |
| HF Energy | -639.222499 |
| Nuclear repulsion energy | 280.353454 |
| 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' | 3623 | 3372 | 55.64 | |||
| 2 | A' | 3237 | 3012 | 1.39 | |||
| 3 | A' | 3157 | 2938 | 0.37 | |||
| 4 | A' | 1726 | 1606 | 76.55 | |||
| 5 | A' | 1582 | 1472 | 7.72 | |||
| 6 | A' | 1514 | 1409 | 25.09 | |||
| 7 | A' | 1247 | 1160 | 213.34 | |||
| 8 | A' | 1093 | 1017 | 46.21 | |||
| 9 | A' | 984 | 916 | 216.55 | |||
| 10 | A' | 818 | 762 | 60.02 | |||
| 11 | A' | 566 | 527 | 157.38 | |||
| 12 | A' | 521 | 485 | 38.68 | |||
| 13 | A' | 454 | 422 | 229.39 | |||
| 14 | A' | 330 | 307 | 1.55 | |||
| 15 | A" | 3750 | 3490 | 64.00 | |||
| 16 | A" | 3248 | 3022 | 2.21 | |||
| 17 | A" | 1585 | 1475 | 2.49 | |||
| 18 | A" | 1491 | 1387 | 264.90 | |||
| 19 | A" | 1133 | 1055 | 3.51 | |||
| 20 | A" | 1065 | 991 | 0.00 | |||
| 21 | A" | 454 | 423 | 0.12 | |||
| 22 | A" | 363 | 338 | 2.95 | |||
| 23 | A" | 255 | 237 | 0.00 | |||
| 24 | A" | 198 | 184 | 12.58 |
| A | B | C |
|---|---|---|
| 0.15911 | 0.14876 | 0.14652 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.645 | -0.065 | 0.000 |
| S2 | 0.115 | -0.131 | 0.000 |
| N3 | 0.536 | 1.444 | 0.000 |
| O4 | 0.536 | -0.697 | 1.259 |
| O5 | 0.536 | -0.697 | -1.259 |
| H6 | -2.033 | -1.083 | 0.000 |
| H7 | -1.994 | 0.454 | 0.891 |
| H8 | -1.994 | 0.454 | -0.891 |
| H9 | 0.862 | 1.851 | 0.863 |
| H10 | 0.862 | 1.851 | -0.863 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7615 | 2.6525 | 2.5972 | 2.5972 | 1.0893 | 1.0879 | 1.0879 | 3.2716 | 3.2716 | S2 | 1.7615 | 1.6301 | 1.4436 | 1.4436 | 2.3494 | 2.3626 | 2.3626 | 2.2873 | 2.2873 | N3 | 2.6525 | 1.6301 | 2.4836 | 2.4836 | 3.6035 | 2.8594 | 2.8594 | 1.0087 | 1.0087 | O4 | 2.5972 | 1.4436 | 2.4836 | 2.5188 | 2.8873 | 2.8039 | 3.5140 | 2.5989 | 3.3323 | O5 | 2.5972 | 1.4436 | 2.4836 | 2.5188 | 2.8873 | 3.5140 | 2.8039 | 3.3323 | 2.5989 | H6 | 1.0893 | 2.3494 | 3.6035 | 2.8873 | 2.8873 | 1.7763 | 1.7763 | 4.2112 | 4.2112 | H7 | 1.0879 | 2.3626 | 2.8594 | 2.8039 | 3.5140 | 1.7763 | 1.7812 | 3.1797 | 3.6314 | H8 | 1.0879 | 2.3626 | 2.8594 | 3.5140 | 2.8039 | 1.7763 | 1.7812 | 3.6314 | 3.1797 | H9 | 3.2716 | 2.2873 | 1.0087 | 2.5989 | 3.3323 | 4.2112 | 3.1797 | 3.6314 | 1.7269 | H10 | 3.2716 | 2.2873 | 1.0087 | 3.3323 | 2.5989 | 4.2112 | 3.6314 | 3.1797 | 1.7269 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.835 | C1 | S2 | O4 | 107.844 | |
| C1 | S2 | O5 | 107.844 | S2 | C1 | H6 | 108.695 | |
| S2 | C1 | H7 | 109.761 | S2 | C1 | H8 | 109.761 | |
| S2 | N3 | H9 | 118.259 | S2 | N3 | H10 | 118.259 | |
| N3 | S2 | O4 | 107.654 | N3 | S2 | O5 | 107.654 | |
| O4 | S2 | O5 | 121.473 | H6 | C1 | H7 | 109.349 | |
| H6 | C1 | H8 | 109.349 | H7 | C1 | H8 | 109.905 | |
| H9 | N3 | H10 | 117.740 |