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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.815 | 0.720 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.812 | 0.717 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.827 | 0.672 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.587 | 0.432 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.586 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.514 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.512 | 0.423 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.514 | 0.422 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.512 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.493 | 0.400 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.485 | 0.355 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.482 | 0.352 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.405 | 0.330 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.512 | -0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.514 | -0.306 |
ONNO | NO dimer | rNN | 2.236 | 1.941 | -0.295 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.815 | 0.287 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.812 | 0.284 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.972 | -0.243 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.299 | 0.223 |
Si2H2 | disilyne | rSiH | 1.668 | 1.450 | -0.218 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.105 | 0.207 |
Si2H2 | disilyne | rSiH | 1.668 | 1.478 | -0.190 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.604 | -0.154 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.088 | -0.127 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.213 | 0.115 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.213 | 0.115 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.107 | -0.108 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.103 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.652 | -0.091 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.988 | -0.090 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.574 | -0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.077 | -0.061 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.312 | 0.059 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.503 | 0.055 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.479 | -0.051 |