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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.790818 |
| Energy at 298.15K | -170.797381 |
| HF Energy | -170.154826 |
| Nuclear repulsion energy | 82.370601 |
| 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 | 3858 | 3671 | 29.36 | |||
| 2 | A | 3651 | 3474 | 7.33 | |||
| 3 | A | 3551 | 3379 | 2.80 | |||
| 4 | A | 3180 | 3025 | 21.54 | |||
| 5 | A | 3096 | 2946 | 45.91 | |||
| 6 | A | 1668 | 1587 | 26.70 | |||
| 7 | A | 1527 | 1453 | 0.04 | |||
| 8 | A | 1438 | 1368 | 31.04 | |||
| 9 | A | 1403 | 1335 | 1.13 | |||
| 10 | A | 1381 | 1314 | 5.84 | |||
| 11 | A | 1178 | 1121 | 34.73 | |||
| 12 | A | 1123 | 1069 | 26.71 | |||
| 13 | A | 1023 | 974 | 226.27 | |||
| 14 | A | 920 | 876 | 3.83 | |||
| 15 | A | 824 | 784 | 148.29 | |||
| 16 | A | 483 | 459 | 48.47 | |||
| 17 | A | 396 | 377 | 87.80 | |||
| 18 | A | 284 | 270 | 72.42 |
| A | B | C |
|---|---|---|
| 1.29297 | 0.31990 | 0.28749 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.224 | -0.159 | -0.021 |
| C2 | -0.029 | 0.536 | 0.048 |
| O3 | -1.200 | -0.263 | -0.115 |
| H4 | 1.276 | -0.709 | -0.867 |
| H5 | 1.344 | -0.786 | 0.763 |
| H6 | -0.065 | 1.076 | 0.995 |
| H7 | -0.076 | 1.254 | -0.765 |
| H8 | -1.271 | -0.837 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4351 | 2.4283 | 1.0108 | 1.0104 | 2.0540 | 2.0593 | 2.6721 | C2 | 1.4351 | 1.4266 | 2.0229 | 2.0357 | 1.0901 | 1.0854 | 1.9474 | O3 | 2.4283 | 1.4266 | 2.6261 | 2.7414 | 2.0759 | 1.9962 | 0.9607 | H4 | 1.0108 | 2.0229 | 2.6261 | 1.6331 | 2.9071 | 2.3856 | 2.9687 | H5 | 1.0104 | 2.0357 | 2.7414 | 1.6331 | 2.3464 | 2.9172 | 2.6180 | H6 | 2.0540 | 1.0901 | 2.0759 | 2.9071 | 2.3464 | 1.7686 | 2.2868 | H7 | 2.0593 | 1.0854 | 1.9962 | 2.3856 | 2.9172 | 1.7686 | 2.7941 | H8 | 2.6721 | 1.9474 | 0.9607 | 2.9687 | 2.6180 | 2.2868 | 2.7941 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.112 | N1 | C2 | H6 | 108.080 | |
| N1 | C2 | H7 | 108.783 | C2 | N1 | H4 | 110.395 | |
| C2 | N1 | H5 | 111.515 | C2 | O3 | H8 | 107.723 | |
| O3 | C2 | H6 | 110.435 | O3 | C2 | H7 | 104.431 | |
| H4 | N1 | H5 | 107.798 | H6 | C2 | H7 | 108.769 |