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 |
---|---|---|
0.43006 | 0.40782 | 0.22737 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.342 | 1 | 2 | 1979Har/Lau:619 | |||
rCC | 1.517 | 1 | 3 | 1979Har/Lau:619 | =C to C | ||
rCC | 1.566 | 3 | 4 | 1979Har/Lau:619 | |||
rCH | 1.083 | 1 | 5 | 1979Har/Lau:619 | single H | ||
rCH | 1.094 | 3 | 7 | 1979Har/Lau:619 | double H | ||
aCCC | 94.2 | 1 | 2 | 4 | 1979Har/Lau:619 | ||
aCCC | 85.8 | 1 | 3 | 4 | 1979Har/Lau:619 | ||
aHCC | 133.5 | 1 | 2 | 6 | 1979Har/Lau:619 | ||
aHCH | 109.2 | 7 | 3 | 9 | 1979Har/Lau:619 | ||
aHCC | 114.5 | 2 | 4 | 8 | 1979Har/Lau:619 |
Bond Type | Count |
---|---|
C=C | 1 |
C-C | 3 |
H-C | 6 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.6710 | 0.8107 |
C2 | 0.0000 | -0.6710 | 0.8107 |
C3 | 0.0000 | 0.7821 | -0.7023 |
C4 | 0.0000 | -0.7821 | -0.7023 |
H5 | 0.0000 | 1.4165 | 1.5962 |
H6 | 0.0000 | -1.4165 | 1.5962 |
H7 | 0.8986 | 1.2425 | -1.1233 |
H8 | -0.8986 | -1.2425 | -1.1233 |
H9 | -0.8986 | 1.2425 | -1.1233 |
H10 | 0.8986 | -1.2425 | -1.1233 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3420 | 1.5170 | 2.0977 | 1.0830 | 2.2304 | 2.2078 | 2.8652 | 2.2078 | 2.8652 | |
C2 | 1.3420 | 2.0977 | 1.5170 | 2.2304 | 1.0830 | 2.8652 | 2.2078 | 2.8652 | 2.2078 | |
C3 | 1.5170 | 2.0977 | 1.5642 | 2.3844 | 3.1807 | 1.0940 | 2.2548 | 1.0940 | 2.2548 | |
C4 | 2.0977 | 1.5170 | 1.5642 | 3.1807 | 2.3844 | 2.2548 | 1.0940 | 2.2548 | 1.0940 | |
H5 | 1.0830 | 2.2304 | 2.3844 | 3.1807 | 2.8330 | 2.8695 | 3.9082 | 2.8695 | 3.9082 | |
H6 | 2.2304 | 1.0830 | 3.1807 | 2.3844 | 2.8330 | 3.9082 | 2.8695 | 3.9082 | 2.8695 | |
H7 | 2.2078 | 2.8652 | 1.0940 | 2.2548 | 2.8695 | 3.9082 | 3.0669 | 1.7973 | 2.4851 | |
H8 | 2.8652 | 2.2078 | 2.2548 | 1.0940 | 3.9082 | 2.8695 | 3.0669 | 2.4851 | 1.7973 | |
H9 | 2.2078 | 2.8652 | 1.0940 | 2.2548 | 2.8695 | 3.9082 | 1.7973 | 2.4851 | 3.0669 | |
H10 | 2.8652 | 2.2078 | 2.2548 | 1.0940 | 3.9082 | 2.8695 | 2.4851 | 1.7973 | 3.0669 |
squib | reference | DOI |
---|---|---|
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 |
NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
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