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 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.861 | 0.706 |
ONNO | NO dimer | rNN | 2.236 | 1.683 | -0.553 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.648 | 0.442 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.063 | -0.387 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.063 | -0.387 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.063 | -0.387 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.063 | -0.387 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.533 | 0.378 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.399 | 0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.198 | -0.252 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.198 | -0.252 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.198 | -0.252 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.198 | -0.252 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.308 | 0.231 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.114 | 0.216 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.063 | -0.187 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.063 | -0.187 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.063 | -0.187 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.063 | -0.187 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.063 | -0.177 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.063 | -0.177 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.063 | -0.177 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.063 | -0.177 |
S3 | Sulfur trimer | rSS | 1.917 | 2.083 | 0.166 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.897 | 0.139 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.443 | 0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.712 | 0.115 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.712 | 0.115 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.431 | 0.111 |
CrH | Chromium hydride | rHCr | 1.655 | 1.765 | 0.110 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.977 | -0.100 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.915 | 0.093 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.198 | 0.088 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.198 | 0.088 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.198 | 0.088 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.198 | 0.088 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.674 | 0.081 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.388 | -0.079 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.081 | -0.074 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.365 | -0.070 |
PS | phosphorus sulfide | rPS | 1.900 | 1.832 | -0.068 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.494 | -0.056 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.895 | -0.055 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.306 | 0.053 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.354 | 0.053 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.198 | -0.052 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.198 | -0.052 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.198 | -0.052 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.198 | -0.052 |