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 | 4.215 | 3.130 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.425 | 2.338 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.258 | 0.782 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.891 | 0.736 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.818 | 0.731 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
ONNO | NO dimer | rNN | 2.236 | 1.758 | -0.478 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.216 | 0.458 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.602 | 0.447 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.500 | 0.370 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.106 | 0.284 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.135 | 0.237 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.304 | 0.227 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.988 | -0.227 |
Si2H2 | disilyne | rSiH | 1.668 | 1.458 | -0.210 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.484 | -0.184 |
S3 | Sulfur trimer | rSS | 1.917 | 2.096 | 0.179 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.224 | 0.126 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.224 | 0.126 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.119 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.414 | 0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.118 | -0.098 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.685 | -0.097 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.123 | -0.092 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.999 | -0.079 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.678 | -0.067 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.312 | 0.060 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.777 | 0.059 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.673 | 0.057 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |