Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |
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