Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
ONNO | NO dimer | rNN | 2.236 | 3.693 | 1.457 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.853 | 0.698 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.602 | 0.447 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.601 | 0.446 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.226 | 0.404 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.495 | 0.365 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.314 | 0.237 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.118 | 0.220 |
S3 | Sulfur trimer | rSS | 1.917 | 2.087 | 0.170 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.002 | -0.075 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.324 | 0.072 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.377 | 0.060 |
HCF | Fluoromethylene | rCH | 1.138 | 1.083 | -0.055 |