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 | 1.842 | 0.747 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.890 | 0.735 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.626 | 0.471 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.550 | 0.461 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.550 | 0.458 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.531 | 0.438 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.641 | 0.434 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.516 | 0.386 |
ONNO | NO dimer | rNN | 2.236 | 1.851 | -0.385 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.080 | -0.370 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.080 | -0.370 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.080 | -0.370 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.080 | -0.370 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.460 | 0.361 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.149 | 0.327 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.842 | 0.314 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.368 | 0.292 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.593 | 0.276 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.550 | -0.270 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.135 | 0.237 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.522 | 0.202 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.953 | 0.195 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.787 | 0.190 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.787 | 0.190 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.080 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.080 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.080 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.080 | -0.170 |
S3 | Sulfur trimer | rSS | 1.917 | 2.087 | 0.170 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.463 | 0.161 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.080 | -0.160 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.080 | -0.160 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.080 | -0.160 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.080 | -0.160 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.241 | 0.131 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.241 | 0.131 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.241 | 0.131 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.241 | 0.131 |
KH | Potassium hydride | rKH | 2.243 | 2.372 | 0.130 |
CrH | Chromium hydride | rHCr | 1.655 | 1.773 | 0.118 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.118 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.968 | -0.110 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.715 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.423 | 0.101 |
C2H2N2O | Furazan | rNO | 1.373 | 1.470 | 0.097 |
C5H6 | Propellane | rCC | 1.596 | 1.689 | 0.093 |
OH- | hydroxide anion | rOH | 0.964 | 1.056 | 0.092 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.787 | 0.090 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.787 | 0.090 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.802 | 0.088 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.438 | 0.088 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.168 | 0.087 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.512 | 0.086 |
CH3CHNOH | Acetaldoxime | rNO | 1.408 | 1.490 | 0.082 |
C2H4O | Ethylene oxide | rCO | 1.425 | 1.505 | 0.080 |
CH2NOH | formaldoxime | rNO | 1.408 | 1.488 | 0.080 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.989 | 0.077 |
O3 | Ozone | rOO | 1.278 | 1.354 | 0.076 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.328 | 0.075 |
PS | phosphorus sulfide | rPS | 1.900 | 1.827 | -0.073 |
NO- | nitric oxide anion | rNO | 1.258 | 1.330 | 0.072 |
CH2FI | fluoroiodomethane | rCI | 2.140 | 2.209 | 0.070 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.665 | 0.068 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.665 | 0.068 |
NHF2 | difluoramine | rNF | 1.400 | 1.467 | 0.067 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.087 | 0.067 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.762 | 0.065 |
LiI | Lithium Iodide | rLiI | 2.392 | 2.456 | 0.064 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.768 | 0.063 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.515 | 0.062 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.690 | 0.062 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.882 | 0.061 |
N2O | Nitrous oxide | rNO | 1.184 | 1.245 | 0.061 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.814 | 0.061 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.322 | 0.057 |
HCF | Fluoromethylene | rCF | 1.305 | 1.362 | 0.057 |
CH2I2 | Diiodomethane | rCI | 2.135 | 2.192 | 0.057 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.893 | -0.056 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.531 | 0.056 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.531 | 0.056 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
CH2CHCH2F | Allyl Fluoride | rCF | 1.370 | 1.425 | 0.055 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.467 | 0.055 |
BH3NH3 | borane ammonia | rBN | 1.645 | 1.699 | 0.054 |
ICN | Cyanogen iodide | rCI | 1.992 | 2.046 | 0.054 |
CH3NO | nitrosomethane | rNO | 1.211 | 1.264 | 0.053 |
CH3NO2 | Methane, nitro- | rNO | 1.224 | 1.276 | 0.052 |
CI4 | tetraiodomethane | rCI | 2.157 | 2.209 | 0.052 |
FNO2 | Nitryl fluoride | rNO | 1.180 | 1.232 | 0.052 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.654 | 0.051 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.830 | 0.051 |
CH3NO | nitrosomethane | rCN | 1.482 | 1.533 | 0.051 |
HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |