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 |
---|---|---|
6.54490 | 1.15555 | 0.97909 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCN | 1.273 | 1 | 2 | 1979Har/Lau:619 | |||
rNH | 1.023 | 2 | 5 | 1979Har/Lau:619 | |||
rCH | 1.103 | 1 | 3 | 1979Har/Lau:619 | same side as NH | ||
rCH | 1.081 | 1 | 4 | 1979Har/Lau:619 | |||
aHNC | 110.5 | 1 | 2 | 5 | 1979Har/Lau:619 | ||
aHCH | 116.9 | 3 | 1 | 4 | 1979Har/Lau:619 | ||
aHCN | 123.4 | 2 | 1 | 3 | 1979Har/Lau:619 | same side as NH | |
aHCN | 119.7 | 2 | 1 | 4 | 1979Har/Lau:619 |
Bond Type | Count |
---|---|
C=N | 1 |
H-N | 1 |
H-C | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0588 | 0.5875 | 0.0000 |
N2 | 0.0588 | -0.6855 | 0.0000 |
H3 | -0.8621 | 1.1946 | 0.0000 |
H4 | 0.9977 | 1.1231 | 0.0000 |
H5 | -0.8995 | -1.0438 | 0.0000 |
C1 | N2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.2730 | 1.1030 | 1.0810 | 1.8919 | |
N2 | 1.2730 | 2.0936 | 2.0378 | 1.0230 | |
H3 | 1.1030 | 2.0936 | 1.8612 | 2.2388 | |
H4 | 1.0810 | 2.0378 | 1.8612 | 2.8800 | |
H5 | 1.8919 | 1.0230 | 2.2388 | 2.8800 |
squib | reference | DOI |
---|---|---|
1977Pea/Lov:4149 | R Pearson, Jr; FJ Lovas "Microwave spectrum and molecular structure of methylenimine (CH2NH)" J. Chem. Phys. 66(9) 4149, 1977 | 10.1063/1.434490 |
1979Har/Lau:619 | Harmony, Laurie, Kuczkowski, et.al., Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722 | 10.1063/1.555605 |
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