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 | 4.218 | 3.133 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.420 | 2.333 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.263 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.835 | 0.740 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.831 | 0.736 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.883 | 0.728 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.450 | 0.692 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.785 | 0.687 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.765 | 0.667 |
ONNO | NO dimer | rNN | 2.236 | 1.761 | -0.476 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.534 | 0.379 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.835 | 0.307 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.831 | 0.303 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.326 | 0.249 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.136 | 0.238 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.977 | -0.238 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.470 | -0.198 |
Si2H2 | disilyne | rSiH | 1.668 | 1.503 | -0.165 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.099 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.205 | 0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.120 | -0.095 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.993 | -0.085 |
Si2H2 | disilyne | rSiH | 1.668 | 1.742 | 0.074 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.356 | 0.061 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.312 | 0.059 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.647 | 0.057 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.634 | 0.055 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.630 | 0.054 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.647 | 0.053 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.598 | 0.053 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.521 | 0.051 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.613 | 0.051 |