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 | 4.201 | 3.116 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.411 | 2.324 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.835 | 0.740 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.877 | 0.722 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.602 | 0.447 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.600 | 0.445 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
ONNO | NO dimer | rNN | 2.236 | 1.880 | -0.356 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.835 | 0.307 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.239 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.980 | -0.236 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.130 | 0.232 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.981 | 0.223 |
Si2H2 | disilyne | rSiH | 1.668 | 1.458 | -0.210 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.212 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.212 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.108 | -0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.123 | -0.093 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.994 | -0.083 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.306 | 0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.690 | -0.053 |