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 |
---|---|---|
1.14220 | 0.31135 | 0.27406 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCN | 1.462 | 1 | 3 | 1968Wol/Lau:5058 | |||
rNH | 1.019 | 1 | 2 | 1968Wol/Lau:5058 | |||
rCH | 1.084 | 3 | 9 | 1968Wol/Lau:5058 | point out | ||
rCH | 1.098 | 3 | 7 | 1968Wol/Lau:5058 | point up | ||
rCH | 1.098 | 3 | 5 | 1968Wol/Lau:5058 | point down | ||
aCNC | 112.2 | 3 | 1 | 4 | 1968Wol/Lau:5058 | ||
aHCH | 109 | 7 | 3 | 9 | 1968Wol/Lau:5058 | out to up | |
aHCH | 109 | 5 | 3 | 9 | 1968Wol/Lau:5058 | out to down | |
aHCH | 107.2 | 5 | 3 | 7 | 1968Wol/Lau:5058 | up to down | |
aHNC | 108.9 | 2 | 1 | 3 | 1968Wol/Lau:5058 | ||
aHCN | 109.7 | 1 | 3 | 9 | 1968Wol/Lau:5058 | out H | |
aHCN | 108.2 | 1 | 3 | 7 | 1968Wol/Lau:5058 | up H | |
aHCN | 113.8 | 1 | 3 | 5 | 1968Wol/Lau:5058 | down H |
Bond Type | Count |
---|---|
H-C | 6 |
H-N | 1 |
C-N | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0934 | -0.5520 | 0.0000 |
H2 | -0.6454 | -1.2544 | 0.0000 |
C3 | -0.0220 | 0.2554 | 1.2139 |
C4 | -0.0220 | 0.2554 | -1.2139 |
H5 | -0.9221 | 0.8833 | 1.2437 |
H6 | -0.9221 | 0.8833 | -1.2437 |
H7 | 0.8440 | 0.9287 | 1.2609 |
H8 | 0.8440 | 0.9287 | -1.2609 |
H9 | -0.0138 | -0.3909 | 2.0843 |
H10 | -0.0138 | -0.3909 | -2.0843 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0194 | 1.4625 | 1.4625 | 2.1536 | 2.1536 | 2.0846 | 2.0846 | 2.0933 | 2.0933 | |
H2 | 1.0194 | 2.0351 | 2.0351 | 2.4886 | 2.4886 | 2.9282 | 2.9282 | 2.3428 | 2.3428 | |
C3 | 1.4625 | 2.0351 | 2.4278 | 1.0979 | 2.6915 | 1.0980 | 2.7070 | 1.0841 | 3.3609 | |
C4 | 1.4625 | 2.0351 | 2.4278 | 2.6915 | 1.0979 | 2.7070 | 1.0980 | 3.3609 | 1.0841 | |
H5 | 2.1536 | 2.4886 | 1.0979 | 2.6915 | 2.4874 | 1.7668 | 3.0650 | 1.7763 | 3.6775 | |
H6 | 2.1536 | 2.4886 | 2.6915 | 1.0979 | 2.4874 | 3.0650 | 1.7668 | 3.6775 | 1.7763 | |
H7 | 2.0846 | 2.9282 | 1.0980 | 2.7070 | 1.7668 | 3.0650 | 2.5218 | 1.7763 | 3.6970 | |
H8 | 2.0846 | 2.9282 | 2.7070 | 1.0980 | 3.0650 | 1.7668 | 2.5218 | 3.6970 | 1.7763 | |
H9 | 2.0933 | 2.3428 | 1.0841 | 3.3609 | 1.7763 | 3.6775 | 1.7763 | 3.6970 | 4.1686 | |
H10 | 2.0933 | 2.3428 | 3.3609 | 1.0841 | 3.6775 | 1.7763 | 3.6970 | 1.7763 | 4.1686 |
squib | reference | DOI |
---|---|---|
1968Wol/Lau:5058 | JE Wollrab, VW Laurie,"Microwave spectrum of Dimethylamine" J. Chem. Phys. 48(1), 5058, 1968 | 10.1063/1.1668177 |
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