Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
HClO4 | perchloric acid | rOCl | 1.641 | 1.721 | 0.080 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.719 | 0.076 |
C2 | Carbon diatomic | rCC | 1.243 | 1.315 | 0.073 |
C2 | Carbon diatomic | rCC | 1.243 | 1.315 | 0.073 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.769 | 0.068 |
HClO4 | perchloric acid | rOCl | 1.404 | 1.472 | 0.068 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.534 | 0.064 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.046 | 0.058 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.029 | 0.054 |
HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.706 | 0.052 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.942 | 0.051 |