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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.003779 |
| HF Energy | 0.003779 |
| Nuclear repulsion energy | 79.010312 |
| 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 | 2814 | 2990 | 211.86 | |||
| 2 | A | 2783 | 2956 | 108.69 | |||
| 3 | A | 2779 | 2952 | 186.73 | |||
| 4 | A | 2687 | 2854 | 72.38 | |||
| 5 | A | 2666 | 2832 | 137.75 | |||
| 6 | A | 1613 | 1714 | 159.20 | |||
| 7 | A | 1485 | 1578 | 429.46 | |||
| 8 | A | 1345 | 1429 | 476.48 | |||
| 9 | A | 1329 | 1412 | 72.51 | |||
| 10 | A | 1220 | 1296 | 57.28 | |||
| 11 | A | 1199 | 1273 | 82.01 | |||
| 12 | A | 1058 | 1124 | 24.42 | |||
| 13 | A | 1018 | 1081 | 62.73 | |||
| 14 | A | 993 | 1055 | 2.11 | |||
| 15 | A | 778 | 827 | 74.24 | |||
| 16 | A | 573 | 608 | 173.62 | |||
| 17 | A | 471 | 500 | 18.52 | |||
| 18 | A | 452 | 481 | 167.20 | |||
| 19 | A | 397 | 421 | 1.97 | |||
| 20 | A | 325 | 345 | 2.64 | |||
| 21 | A | 38 | 40 | 2.28 |
| A | B | C |
|---|---|---|
| 0.30977 | 0.17081 | 0.11238 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.305 | 0.054 | -0.000 |
| S2 | -1.342 | -0.138 | -0.000 |
| C3 | 1.238 | -1.100 | -0.000 |
| N4 | 0.824 | 1.313 | -0.000 |
| H5 | 1.056 | -1.749 | -0.877 |
| H6 | 2.304 | -0.843 | -0.002 |
| H7 | 1.058 | -1.748 | 0.879 |
| H8 | 1.812 | 1.504 | -0.000 |
| H9 | 0.212 | 2.122 | 0.000 |
| C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.6576 | 1.4840 | 1.3624 | 2.1412 | 2.1916 | 2.1412 | 2.0919 | 2.0705 | S2 | 1.6576 | 2.7533 | 2.6072 | 3.0190 | 3.7137 | 3.0202 | 3.5558 | 2.7427 | C3 | 1.4840 | 2.7533 | 2.4486 | 1.1064 | 1.0969 | 1.1064 | 2.6668 | 3.3817 | N4 | 1.3624 | 2.6072 | 2.4486 | 3.1942 | 2.6156 | 3.1931 | 1.0062 | 1.0146 | H5 | 2.1412 | 3.0190 | 1.1064 | 3.1942 | 1.7738 | 1.7561 | 3.4535 | 4.0584 | H6 | 2.1916 | 3.7137 | 1.0969 | 2.6156 | 1.7738 | 1.7738 | 2.3985 | 3.6294 | H7 | 2.1412 | 3.0202 | 1.1064 | 3.1931 | 1.7561 | 1.7738 | 3.4518 | 4.0575 | H8 | 2.0919 | 3.5558 | 2.6668 | 1.0062 | 3.4535 | 2.3985 | 3.4518 | 1.7155 | H9 | 2.0705 | 2.7427 | 3.3817 | 1.0146 | 4.0584 | 3.6294 | 4.0575 | 1.7155 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H5 | 110.657 | C1 | C3 | H6 | 115.423 | |
| C1 | C3 | H7 | 110.654 | C1 | N4 | H8 | 123.349 | |
| C1 | N4 | H9 | 120.462 | S2 | C1 | C3 | 122.321 | |
| S2 | C1 | N4 | 119.056 | C3 | C1 | N4 | 118.623 | |
| H5 | C3 | H6 | 107.238 | H5 | C3 | H7 | 105.046 | |
| H6 | C3 | H7 | 107.234 | H8 | N4 | H9 | 116.189 |