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 |
---|---|---|
0.32530 | 0.31268 | 0.15917 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rNH | 0.998 | 2 | 9 | 1987Kuchitsu(II/15) | |||
rCH | 1.079 | 7 | 8 | 1987Kuchitsu(II/15) | in between N and N | ||
rCH | 1.078 | 5 | 6 | 1987Kuchitsu(II/15) | next to N w/o H | ||
rCH | 1.079 | 3 | 4 | 1987Kuchitsu(II/15) | next to N with H | ||
rCN | 1.364 | 8 | 9 | 1987Kuchitsu(II/15) | to C inbetween 2 N | ||
rCN | 1.314 | 1 | 8 | 1987Kuchitsu(II/15) | |||
rCN | 1.382 | 1 | 5 | 1987Kuchitsu(II/15) | from N w/o H | ||
rCC | 1.364 | 3 | 5 | 1987Kuchitsu(II/15) | |||
rCN | 1.377 | 3 | 9 | 1987Kuchitsu(II/15) | from =C to N with H | ||
aNCN | 111.99 | 1 | 8 | 9 | 1987Kuchitsu(II/15) | ||
aCNC | 104.93 | 5 | 1 | 8 | 1987Kuchitsu(II/15) | ||
aCCN | 110.69 | 1 | 5 | 3 | 1987Kuchitsu(II/15) | from N w/o H | |
aCCN | 105.48 | 5 | 3 | 9 | 1987Kuchitsu(II/15) | from N with H | |
aCNC | 106.9 | 3 | 9 | 8 | 1987Kuchitsu(II/15) |
Bond Type | Count |
---|---|
H-C | 3 |
H-N | 1 |
C=C | 1 |
C-N | 3 |
C=N | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.7475 | -0.9823 | 0.0000 |
H2 | -0.0089 | 2.1061 | 0.0000 |
C3 | 1.1135 | 0.2980 | 0.0000 |
H4 | 2.1470 | 0.6081 | 0.0000 |
C5 | 0.6345 | -0.9791 | 0.0000 |
H6 | 1.2496 | -1.8644 | 0.0000 |
H7 | -2.1094 | 0.6372 | 0.0000 |
C8 | -1.0890 | 0.2865 | 0.0000 |
N9 | 0.0000 | 1.1081 | 0.0000 |
N1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 3.1755 | 2.2589 | 3.3026 | 1.3820 | 2.1832 | 2.1160 | 1.3140 | 2.2201 | |
H2 | 3.1755 | 2.1281 | 2.6252 | 3.1516 | 4.1652 | 2.5631 | 2.1159 | 0.9980 | |
C3 | 2.2589 | 2.1281 | 1.0790 | 1.3640 | 2.1667 | 3.2407 | 2.2025 | 1.3770 | |
H4 | 3.3026 | 2.6252 | 1.0790 | 2.1924 | 2.6303 | 4.2564 | 3.2519 | 2.2044 | |
C5 | 1.3820 | 3.1516 | 1.3640 | 2.1924 | 1.0780 | 3.1846 | 2.1383 | 2.1816 | |
H6 | 2.1832 | 4.1652 | 2.1667 | 2.6303 | 1.0780 | 4.1882 | 3.1773 | 3.2245 | |
H7 | 2.1160 | 2.5631 | 3.2407 | 4.2564 | 3.1846 | 4.1882 | 1.0790 | 2.1613 | |
C8 | 1.3140 | 2.1159 | 2.2025 | 3.2519 | 2.1383 | 3.1773 | 1.0790 | 1.3641 | |
N9 | 2.2201 | 0.9980 | 1.3770 | 2.2044 | 2.1816 | 3.2245 | 2.1613 | 1.3641 |
squib | reference | DOI |
---|---|---|
1982Chr/Gri:1378 | D Christen, JH Griffiths, J Sheridan "The Microwave Spectrum of Imidazole; Complete Structure and the Electron Distribution from Nuclear Quardupole Coupling Tensors and Dipole Moment Orientation" Z. Naturforsch. 37a, 1378-1385 (1982) | 10.1515/zna-1981-1220 |
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |
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