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 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.851 | 1.093 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.256 | 0.780 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.843 | 0.748 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.839 | 0.744 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.896 | 0.741 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.568 | 0.413 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
ONNO | NO dimer | rNN | 2.236 | 1.850 | -0.386 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.421 | 0.346 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.843 | 0.315 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.839 | 0.311 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.969 | -0.246 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.321 | 0.244 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.141 | 0.243 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.493 | -0.175 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.104 | -0.111 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.201 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.201 | 0.104 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.117 | -0.098 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.989 | -0.089 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.512 | 0.064 |
Si2H2 | disilyne | rSiH | 1.668 | 1.726 | 0.058 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.588 | 0.058 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.305 | -0.051 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.403 | 0.050 |
HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |