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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 | -283.703079 |
| Energy at 298.15K | -283.710045 |
| HF Energy | -282.856225 |
| Nuclear repulsion energy | 179.268317 |
| 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' | 3894 | 3628 | 73.84 | |||
| 2 | A' | 3624 | 3376 | 2.39 | |||
| 3 | A' | 3152 | 2936 | 14.07 | |||
| 4 | A' | 1903 | 1773 | 317.59 | |||
| 5 | A' | 1733 | 1614 | 26.13 | |||
| 6 | A' | 1520 | 1416 | 12.17 | |||
| 7 | A' | 1466 | 1366 | 30.30 | |||
| 8 | A' | 1352 | 1260 | 21.94 | |||
| 9 | A' | 1216 | 1133 | 173.39 | |||
| 10 | A' | 1175 | 1095 | 132.39 | |||
| 11 | A' | 960 | 894 | 125.08 | |||
| 12 | A' | 859 | 800 | 93.49 | |||
| 13 | A' | 653 | 609 | 8.34 | |||
| 14 | A' | 476 | 444 | 34.16 | |||
| 15 | A' | 263 | 245 | 10.47 | |||
| 16 | A" | 3711 | 3457 | 6.81 | |||
| 17 | A" | 3200 | 2982 | 6.40 | |||
| 18 | A" | 1421 | 1323 | 0.08 | |||
| 19 | A" | 1214 | 1131 | 0.90 | |||
| 20 | A" | 942 | 877 | 1.48 | |||
| 21 | A" | 648 | 604 | 107.02 | |||
| 22 | A" | 517 | 482 | 43.91 | |||
| 23 | A" | 235 | 219 | 55.92 | |||
| 24 | A" | 60 | 55 | 5.51 |
| A | B | C |
|---|---|---|
| 0.34530 | 0.12928 | 0.09715 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.551 | 0.000 |
| O2 | 1.182 | 0.824 | 0.000 |
| O3 | -0.985 | 1.477 | 0.000 |
| C4 | -0.569 | -0.846 | 0.000 |
| N5 | 0.402 | -1.914 | 0.000 |
| H6 | -0.538 | 2.330 | 0.000 |
| H7 | -1.217 | -0.925 | 0.872 |
| H8 | -1.217 | -0.925 | -0.872 |
| H9 | 0.999 | -1.864 | 0.814 |
| H10 | 0.999 | -1.864 | -0.814 |
| C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2130 | 1.3520 | 1.5084 | 2.4974 | 1.8585 | 2.1021 | 2.1021 | 2.7375 | 2.7375 | O2 | 1.2130 | 2.2631 | 2.4199 | 2.8469 | 2.2857 | 3.0940 | 3.0940 | 2.8152 | 2.8152 | O3 | 1.3520 | 2.2631 | 2.3598 | 3.6636 | 0.9631 | 2.5657 | 2.5657 | 3.9702 | 3.9702 | C4 | 1.5084 | 2.4199 | 2.3598 | 1.4436 | 3.1760 | 1.0888 | 1.0888 | 2.0391 | 2.0391 | N5 | 2.4974 | 2.8469 | 3.6636 | 1.4436 | 4.3466 | 2.0878 | 2.0878 | 1.0101 | 1.0101 | H6 | 1.8585 | 2.2857 | 0.9631 | 3.1760 | 4.3466 | 3.4373 | 3.4373 | 4.5405 | 4.5405 | H7 | 2.1021 | 3.0940 | 2.5657 | 1.0888 | 2.0878 | 3.4373 | 1.7436 | 2.4071 | 2.9380 | H8 | 2.1021 | 3.0940 | 2.5657 | 1.0888 | 2.0878 | 3.4373 | 1.7436 | 2.9380 | 2.4071 | H9 | 2.7375 | 2.8152 | 3.9702 | 2.0391 | 1.0101 | 4.5405 | 2.4071 | 2.9380 | 1.6274 | H10 | 2.7375 | 2.8152 | 3.9702 | 2.0391 | 1.0101 | 4.5405 | 2.9380 | 2.4071 | 1.6274 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H6 | 105.563 | C1 | C4 | N5 | 115.537 | |
| C1 | C4 | H7 | 106.956 | C1 | C4 | H8 | 106.956 | |
| O2 | C1 | O3 | 123.750 | O2 | C1 | C4 | 125.192 | |
| O3 | C1 | C4 | 111.058 | C4 | N5 | H9 | 111.177 | |
| C4 | N5 | H10 | 111.177 | N5 | C4 | H7 | 110.272 | |
| N5 | C4 | H8 | 110.272 | H7 | C4 | H8 | 106.389 | |
| H9 | N5 | H10 | 107.326 |