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 |
---|---|---|
2.55797 | 0.11065 | 0.11065 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.116 | 3 | 5 | 1976Hellwege(II/7) | |||
rCC | 1.468 | 1 | 3 | 1976Hellwege(II/7) | |||
rCC | 1.214 | 1 | 2 | 1976Hellwege(II/7) | |||
aHCC | 110.7 | 1 | 3 | 5 | 1976Hellwege(II/7) | ||
aHCH | 108.21 | 1 | 3 | 5 | 1976Hellwege(II/7) | by symmetry |
Bond Type | Count |
---|---|
H-C | 6 |
C-C | 2 |
C#C | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.6070 |
C2 | 0.0000 | 0.0000 | -0.6070 |
C3 | 0.0000 | 0.0000 | 2.0750 |
C4 | 0.0000 | 0.0000 | -2.0750 |
H5 | 0.0000 | 1.0440 | 2.4695 |
H6 | -0.9041 | -0.5220 | 2.4695 |
H7 | 0.9041 | -0.5220 | 2.4695 |
H8 | 0.0000 | 1.0440 | -2.4695 |
H9 | 0.9041 | -0.5220 | -2.4695 |
H10 | -0.9041 | -0.5220 | -2.4695 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2140 | 1.4680 | 2.6820 | 2.1351 | 2.1351 | 2.1351 | 3.2488 | 3.2488 | 3.2488 | |
C2 | 1.2140 | 2.6820 | 1.4680 | 3.2488 | 3.2488 | 3.2488 | 2.1351 | 2.1351 | 2.1351 | |
C3 | 1.4680 | 2.6820 | 4.1500 | 1.1160 | 1.1160 | 1.1160 | 4.6628 | 4.6628 | 4.6628 | |
C4 | 2.6820 | 1.4680 | 4.1500 | 4.6628 | 4.6628 | 4.6628 | 1.1160 | 1.1160 | 1.1160 | |
H5 | 2.1351 | 3.2488 | 1.1160 | 4.6628 | 1.8082 | 1.8082 | 4.9390 | 5.2595 | 5.2595 | |
H6 | 2.1351 | 3.2488 | 1.1160 | 4.6628 | 1.8082 | 1.8082 | 5.2595 | 5.2595 | 4.9390 | |
H7 | 2.1351 | 3.2488 | 1.1160 | 4.6628 | 1.8082 | 1.8082 | 5.2595 | 4.9390 | 5.2595 | |
H8 | 3.2488 | 2.1351 | 4.6628 | 1.1160 | 4.9390 | 5.2595 | 5.2595 | 1.8082 | 1.8082 | |
H9 | 3.2488 | 2.1351 | 4.6628 | 1.1160 | 5.2595 | 5.2595 | 4.9390 | 1.8082 | 1.8082 | |
H10 | 3.2488 | 2.1351 | 4.6628 | 1.1160 | 5.2595 | 4.9390 | 5.2595 | 1.8082 | 1.8082 |
squib | reference | DOI |
---|---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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