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 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.420 | 2.333 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.261 | 0.785 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.841 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.838 | 0.743 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.891 | 0.736 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.527 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.527 | 0.435 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.522 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.559 | 0.404 |
ONNO | NO dimer | rNN | 2.236 | 1.853 | -0.383 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.106 | 0.348 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.841 | 0.313 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.838 | 0.310 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.966 | -0.249 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.323 | 0.246 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.136 | 0.238 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
S3 | Sulfur trimer | rSS | 1.917 | 2.099 | 0.182 |
Si2H2 | disilyne | rSiH | 1.668 | 1.493 | -0.175 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.962 | 0.140 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.436 | 0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.103 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.114 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.987 | -0.090 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.379 | 0.077 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.663 | 0.069 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.517 | 0.069 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.147 | 0.066 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.015 | -0.064 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.015 | -0.064 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.890 | -0.060 |
Si2H2 | disilyne | rSiH | 1.668 | 1.725 | 0.057 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.124 | -0.056 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.305 | 0.053 |