Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/3-21G
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.60 | 0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.140 | 0.305 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2 | Hydrogen diatomic | 0.754 |
Highest value | NH3NH3 | Ammonia Dimer | 2.121 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 1.807 | 1 | 2 |
H2 | Hydrogen diatomic | 0.754 | 1 | 2 |
H2+ | Hydrogen cation | 1.150 | 1 | 2 |
D2 | Deuterium diatomic | 0.754 | 1 | 2 |
HD | Deuterium hydride | 0.754 | 1 | 2 |
H3+ | hydrogen trimer cation | 0.873 | 1 | 2 |
0.873 | 1 | 3 | ||
0.873 | 2 | 3 | ||
H2Ar | H2 Ar dimer | 0.754 | 2 | 3 |
NH3NH3 | Ammonia Dimer | 2.121 | 1 | 3 |
1.032 | 3 | 7 | ||
1.032 | 3 | 8 | ||
C2H5NH+ | Protonated Aziridine | 1.504 | 4 | 5 |
1.092 | 4 | 6 | ||
1.092 | 4 | 7 | ||
1.092 | 5 | 8 | ||
1.092 | 5 | 9 | ||
H2OHCOOH | Water formic acid dimer 2 | 1.584 | 1 | 4 |
C4H8 | methylcyclopropane | 1.092 | 5 | 7 |
1.093 | 5 | 9 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.100 | 5 | 8 |
1.100 | 5 | 13 | ||
1.100 | 5 | 14 | ||
C6H6 | Dewar Benzene | 1.089 | 7 | 11 |
1.089 | 8 | 12 | ||
C4H7NO | Methacrylamide | 1.095 | 8 | 9 |
1.094 | 8 | 10 | ||
1.347 | 8 | 13 | ||
1.255 | 11 | 12 | ||
1.515 | 11 | 13 |