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 | 4.200 | 3.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.406 | 2.319 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.643 | 1.885 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.826 | 0.731 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.863 | 0.708 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
ONNO | NO dimer | rNN | 2.236 | 1.820 | -0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.522 | 0.367 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.488 | 0.358 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.417 | 0.342 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.826 | 0.298 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.969 | -0.247 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.318 | 0.241 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.119 | 0.221 |
Si2H2 | disilyne | rSiH | 1.668 | 1.464 | -0.204 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.503 | 0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.496 | -0.172 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.095 | -0.120 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.110 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.100 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.100 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.982 | -0.096 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.508 | 0.060 |
Si2H2 | disilyne | rSiH | 1.668 | 1.726 | 0.058 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.304 | -0.052 |