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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.245 | 3.160 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.452 | 2.365 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.280 | 0.804 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.924 | 0.769 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.842 | 0.755 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.848 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
ONNO | NO dimer | rNN | 2.236 | 1.773 | -0.463 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.524 | 0.454 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.604 | 0.449 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.534 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.534 | 0.442 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.524 | 0.431 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.506 | 0.376 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.439 | 0.364 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.848 | 0.320 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.534 | -0.286 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.166 | 0.268 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.327 | 0.250 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.529 | 0.229 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.692 | -0.090 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.331 | 0.078 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.370 | 0.075 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.105 | 0.067 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.012 | -0.065 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.052 | 0.064 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.234 | 0.064 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.340 | 0.059 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.950 | 0.059 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.051 | 0.057 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.193 | 0.057 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.634 | 0.055 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.075 | 0.054 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.629 | 0.053 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.102 | 0.052 |