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 | 4.194 | 3.109 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.401 | 2.314 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.633 | 0.875 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.249 | 0.773 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.853 | 0.698 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
ONNO | NO dimer | rNN | 2.236 | 1.778 | -0.458 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.515 | 0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.515 | 0.423 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.498 | 0.405 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.487 | 0.357 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.486 | 0.356 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.505 | 0.350 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.416 | 0.341 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.515 | -0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.965 | -0.250 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.239 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.112 | 0.214 |
Si2H2 | disilyne | rSiH | 1.668 | 1.463 | -0.205 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.500 | 0.200 |
Si2H2 | disilyne | rSiH | 1.668 | 1.494 | -0.174 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.090 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.089 | -0.124 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.106 | -0.110 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.978 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.096 | -0.059 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.506 | 0.058 |
Si2H2 | disilyne | rSiH | 1.668 | 1.724 | 0.056 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.302 | -0.054 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |