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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 | -170.637663 |
| Energy at 298.15K | -170.644281 |
| HF Energy | -170.093005 |
| Nuclear repulsion energy | 82.265595 |
| 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 | 3945 | 3675 | 24.11 | |||
| 2 | A | 3726 | 3471 | 5.33 | |||
| 3 | A | 3626 | 3378 | 1.67 | |||
| 4 | A | 3237 | 3015 | 26.57 | |||
| 5 | A | 3149 | 2934 | 50.75 | |||
| 6 | A | 1726 | 1608 | 40.01 | |||
| 7 | A | 1571 | 1463 | 0.09 | |||
| 8 | A | 1470 | 1370 | 51.39 | |||
| 9 | A | 1427 | 1330 | 0.68 | |||
| 10 | A | 1406 | 1310 | 4.69 | |||
| 11 | A | 1193 | 1112 | 50.74 | |||
| 12 | A | 1139 | 1062 | 31.83 | |||
| 13 | A | 1059 | 986 | 230.19 | |||
| 14 | A | 930 | 867 | 3.55 | |||
| 15 | A | 851 | 793 | 162.00 | |||
| 16 | A | 490 | 456 | 52.53 | |||
| 17 | A | 406 | 378 | 111.88 | |||
| 18 | A | 301 | 280 | 89.71 |
| A | B | C |
|---|---|---|
| 1.28957 | 0.31894 | 0.28657 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.224 | -0.161 | -0.021 |
| C2 | -0.031 | 0.538 | 0.048 |
| O3 | -1.201 | -0.263 | -0.114 |
| H4 | 1.291 | -0.701 | -0.872 |
| H5 | 1.364 | -0.778 | 0.767 |
| H6 | -0.069 | 1.075 | 0.996 |
| H7 | -0.078 | 1.255 | -0.764 |
| H8 | -1.285 | -0.847 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4380 | 2.4289 | 1.0101 | 1.0099 | 2.0569 | 2.0626 | 2.6850 | C2 | 1.4380 | 1.4274 | 2.0317 | 2.0473 | 1.0898 | 1.0848 | 1.9613 | O3 | 2.4289 | 1.4274 | 2.6409 | 2.7601 | 2.0748 | 1.9970 | 0.9605 | H4 | 1.0101 | 2.0317 | 2.6409 | 1.6419 | 2.9136 | 2.3900 | 2.9925 | H5 | 1.0099 | 2.0473 | 2.7601 | 1.6419 | 2.3527 | 2.9250 | 2.6528 | H6 | 2.0569 | 1.0898 | 2.0748 | 2.9136 | 2.3527 | 1.7694 | 2.3017 | H7 | 2.0626 | 1.0848 | 1.9970 | 2.3900 | 2.9250 | 1.7694 | 2.8033 | H8 | 2.6850 | 1.9613 | 0.9605 | 2.9925 | 2.6528 | 2.3017 | 2.8033 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.923 | N1 | C2 | H6 | 108.137 | |
| N1 | C2 | H7 | 108.884 | C2 | N1 | H4 | 110.973 | |
| C2 | N1 | H5 | 112.339 | C2 | O3 | H8 | 108.865 | |
| O3 | C2 | H6 | 110.308 | O3 | C2 | H7 | 104.467 | |
| H4 | N1 | H5 | 108.741 | H6 | C2 | H7 | 108.915 |