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 |
---|---|---|
0.85904 | 0.07938 | 0.07577 |
0.39442 | 0.11067 | 0.09513 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.113 | 1 | 5 | 1984Yam/Sug:2315 | |||
rCC | 1.525 | 1 | 2 | 1984Yam/Sug:2315 | |||
rCCl | 1.796 | 1 | 4 | 1984Yam/Sug:2315 | |||
aCCC | 111.3 | 1 | 2 | 3 | 1984Yam/Sug:2315 | ||
aCCCl | 111.3 | 2 | 1 | 4 | 1984Yam/Sug:2315 | ||
rCH | 1.113 | 1 | 5 | 1984Yam/Sug:2315 | |||
rCC | 1.525 | 1 | 2 | ||||
rCCl | 1.796 | 1 | 4 | 1984Yam/Sug:2315 | |||
aCCC | 113.9 | 1 | 2 | 3 | 1984Yam/Sug:2315 | ||
aCCCl | 112.2 | 2 | 1 | 4 | 1984Yam/Sug:2315 | ||
dCCCCl | 63.9 | 3 | 2 | 1 | 4 | 1984Yam/Sug:2315 |
Bond Type | Count |
---|---|
H-C | 7 |
C-C | 2 |
C-Cl | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.5937 | 0.0000 |
C2 | -0.8957 | -0.6405 | 0.0000 |
C3 | -2.3710 | -0.2543 | 0.0000 |
Cl4 | 1.7375 | 0.1388 | 0.0000 |
H5 | -0.1639 | 1.2199 | -0.9054 |
H6 | -0.1639 | 1.2199 | 0.9054 |
H7 | -0.6638 | -1.2607 | 0.8947 |
H8 | -0.6638 | -1.2607 | -0.8947 |
H9 | -3.0133 | -1.1633 | 0.0000 |
H10 | -2.6338 | 0.3458 | 0.8998 |
H11 | -2.6338 | 0.3458 | -0.8998 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5250 | 2.5181 | 1.7960 | 1.1130 | 1.1130 | 2.1632 | 2.1632 | 3.4881 | 2.7942 | 2.7942 | |
C2 | 1.5250 | 1.5250 | 2.7461 | 2.1947 | 2.1947 | 1.1130 | 1.1130 | 2.1812 | 2.1916 | 2.1916 | |
C3 | 2.5181 | 1.5250 | 4.1272 | 2.8044 | 2.8044 | 2.1743 | 2.1743 | 1.1130 | 1.1130 | 1.1130 | |
Cl4 | 1.7960 | 2.7461 | 4.1272 | 2.3672 | 2.3672 | 2.9198 | 2.9198 | 4.9260 | 4.4677 | 4.4677 | |
H5 | 1.1130 | 2.1947 | 2.8044 | 2.3672 | 1.8107 | 3.1054 | 2.5305 | 3.8235 | 3.1817 | 2.6200 | |
H6 | 1.1130 | 2.1947 | 2.8044 | 2.3672 | 1.8107 | 2.5305 | 3.1054 | 3.8235 | 2.6200 | 3.1817 | |
H7 | 2.1632 | 1.1130 | 2.1743 | 2.9198 | 3.1054 | 2.5305 | 1.7893 | 2.5160 | 2.5420 | 3.1115 | |
H8 | 2.1632 | 1.1130 | 2.1743 | 2.9198 | 2.5305 | 3.1054 | 1.7893 | 2.5160 | 3.1115 | 2.5420 | |
H9 | 3.4881 | 2.1812 | 1.1130 | 4.9260 | 3.8235 | 3.8235 | 2.5160 | 2.5160 | 1.7975 | 1.7975 | |
H10 | 2.7942 | 2.1916 | 1.1130 | 4.4677 | 3.1817 | 2.6200 | 2.5420 | 3.1115 | 1.7975 | 1.7995 | |
H11 | 2.7942 | 2.1916 | 1.1130 | 4.4677 | 2.6200 | 3.1817 | 3.1115 | 2.5420 | 1.7975 | 1.7995 |
squib | reference | DOI |
---|---|---|
1984Yam/Sug:2315 | Yamanouchi, Sugie, Takeo, Matsumura, Kuchitsu, Molecular Structure and Conformation of 1-Chloropropane As Determined by Gas Election Diffraction and Microwave Spectroscopy, J. Phys. Chem., Vol. 88, pgs. 2315-2320 | 10.1021/j150655a026 |
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