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 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.867 | 0.712 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.667 | 0.461 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.587 | 0.432 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.586 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.516 | 0.423 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.506 | 0.413 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.074 | -0.376 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.074 | -0.376 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.074 | -0.376 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.074 | -0.376 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
ONNO | NO dimer | rNN | 2.236 | 1.889 | -0.347 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.972 | -0.244 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.240 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.122 | 0.224 |
Si2H2 | disilyne | rSiH | 1.668 | 1.456 | -0.212 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.003 | 0.181 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.074 | -0.176 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.074 | -0.176 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.074 | -0.176 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.074 | -0.176 |
S3 | Sulfur trimer | rSS | 1.917 | 2.089 | 0.172 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.074 | -0.166 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.074 | -0.166 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.074 | -0.166 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.074 | -0.166 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.477 | 0.157 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.742 | 0.145 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.742 | 0.145 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.886 | 0.128 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.444 | 0.127 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.216 | 0.118 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.216 | 0.118 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.101 | -0.114 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.217 | 0.107 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.217 | 0.107 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.217 | 0.107 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.217 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.114 | -0.102 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.394 | 0.093 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.989 | -0.089 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.458 | -0.072 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.663 | 0.070 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.010 | -0.069 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.881 | -0.069 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.113 | -0.067 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.464 | -0.066 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.367 | -0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.058 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.380 | -0.055 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.495 | -0.055 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.769 | 0.055 |