Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
S4 | Sulfur tetramer | rSS | 2.155 | 2.893 | 0.738 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.392 | 0.634 |
ONNO | NO dimer | rNN | 2.236 | 1.756 | -0.480 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.666 | 0.459 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.597 | 0.442 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.527 | 0.438 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.527 | 0.435 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.140 | 0.242 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.313 | 0.236 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
S3 | Sulfur trimer | rSS | 1.917 | 2.109 | 0.192 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.770 | 0.173 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.770 | 0.173 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.491 | 0.171 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.975 | -0.102 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.770 | 0.073 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.770 | 0.073 |
PS | phosphorus sulfide | rPS | 1.900 | 1.827 | -0.073 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.362 | -0.063 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.404 | -0.063 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.316 | 0.063 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.655 | 0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.644 | 0.050 |