| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| A | B | C |
|---|---|---|
| 2.42556 | 0.37939 | 0.32802 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCN | 1.350 | 1 | 3 | 1974Hir/Sug:251 | |||
| rNH | 1.001 | 3 | 6 | 1974Hir/Sug:251 | cis | ||
| rNH | 1.001 | 3 | 5 | 1974Hir/Sug:251 | trans | ||
| rCO | 1.210 | 1 | 2 | 1974Hir/Sug:251 | |||
| rCH | 1.090 | 1 | 4 | 1974Hir/Sug:251 | |||
| aHNH | 121.6 | 5 | 3 | 6 | 1974Hir/Sug:251 | ||
| aHNC | 118.5 | 1 | 3 | 6 | 1974Hir/Sug:251 | cis H | |
| aHNC | 120 | 1 | 3 | 5 | 1974Hir/Sug:251 | trans | |
| aNCO | 124.7 | 2 | 1 | 3 | 1974Hir/Sug:251 | ||
| aHCN | 112.7 | 3 | 1 | 4 | 1974Hir/Sug:251 | ||
| aHCO | 122.5 | 2 | 1 | 4 | 1974Hir/Sug:251 | ||
| Bond Type | Count |
|---|---|
| C-N | 1 |
| H-N | 2 |
| C=O | 1 |
| H-C | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.4165 | 0.0000 |
| O2 | 1.1942 | 0.2217 | 0.0000 |
| N3 | -0.9373 | -0.5551 | 0.0000 |
| H4 | -0.4299 | 1.4182 | 0.0000 |
| H5 | -0.6608 | -1.5171 | 0.0000 |
| H6 | -1.9020 | -0.2881 | 0.0000 |
| C1 | O2 | N3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| C1 | 1.2100 | 1.3500 | 1.0900 | 2.0435 | 2.0283 | |
| O2 | 1.2100 | 2.2686 | 2.0173 | 2.5425 | 3.1379 | |
| N3 | 1.3500 | 2.2686 | 2.0374 | 1.0010 | 1.0010 | |
| H4 | 1.0900 | 2.0173 | 2.0374 | 2.9444 | 2.2535 | |
| H5 | 2.0435 | 2.5425 | 1.0010 | 2.9444 | 1.7467 | |
| H6 | 2.0283 | 3.1379 | 1.0010 | 2.2535 | 1.7467 |
| squib | reference | DOI |
|---|---|---|
| 1974Hir/Sug:251 | E Hirota, R Sugisaki "Molecular Structure and Internal Motion of Formamide from Microwave Spectrum" J. Mol. Spec. 49, 251, 1974 | 10.1016/0022-2852(74)90274-4 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |