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 |
---|---|---|
2.25750 | 0.39558 | 0.33623 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.085 | 1 | 4 | 1963Lev:2326 | |||
rCH | 1.086 | 1 | 5 | 1963Lev:2326 | |||
rCN | 1.276 | 1 | 2 | 1963Lev:2326 | |||
rNO | 1.408 | 2 | 3 | 1963Lev:2326 | |||
rOH | 0.956 | 3 | 6 | 1963Lev:2326 | |||
aHCN | 121.77 | 2 | 1 | 4 | 1963Lev:2326 | ||
aHCN | 115.55 | 2 | 1 | 5 | 1963Lev:2326 | ||
aCNO | 110.2 | 1 | 2 | 3 | 1963Lev:2326 |
Bond Type | Count |
---|---|
C=N | 1 |
N-O | 1 |
H-C | 2 |
H-O | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.1386 | -0.0292 | 0.0000 |
N2 | 0.0000 | 0.5468 | 0.0000 |
O3 | -1.0303 | -0.4128 | 0.0000 |
H4 | 1.2319 | -1.1102 | 0.0000 |
H5 | 1.9988 | 0.6336 | 0.0000 |
H6 | -1.8196 | 0.1267 | 0.0000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2760 | 2.2026 | 1.0850 | 1.0860 | 2.9623 | |
N2 | 1.2760 | 1.4080 | 2.0648 | 2.0007 | 1.8674 | |
O3 | 2.2026 | 1.4080 | 2.3673 | 3.2048 | 0.9560 | |
H4 | 1.0850 | 2.0648 | 2.3673 | 1.9050 | 3.2926 | |
H5 | 1.0860 | 2.0007 | 3.2048 | 1.9050 | 3.8519 | |
H6 | 2.9623 | 1.8674 | 0.9560 | 3.2926 | 3.8519 |
squib | reference | DOI |
---|---|---|
1962Lev:276 | IN Levine "The microwave spectrum of formaldoxime" J. Mol. Spect. 8, 276-284, 1962 | 10.1016/0022-2852(62)90028-0 |
1963Lev:2326 | IN Levine "Structure of Formaldoxime" J. Chem. Phys. 33(10) 2326, 1963 | 10.1063/1.1733504 |
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