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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.229 | 3.144 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.422 | 2.335 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.265 | 0.789 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.845 | 0.750 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.841 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.899 | 0.744 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.785 | 0.687 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.764 | 0.666 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.697 | 0.490 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.604 | 0.449 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.530 | 0.441 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.530 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.529 | 0.436 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.500 | 0.370 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.425 | 0.350 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.845 | 0.317 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.841 | 0.313 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.530 | -0.290 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.323 | 0.247 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.143 | 0.245 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.980 | -0.236 |
ONNO | NO dimer | rNN | 2.236 | 2.012 | -0.224 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.466 | -0.202 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.290 | 0.192 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.290 | 0.192 |
S3 | Sulfur trimer | rSS | 1.917 | 2.098 | 0.181 |
Si2H2 | disilyne | rSiH | 1.668 | 1.501 | -0.167 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.968 | 0.146 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.443 | 0.125 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.869 | 0.111 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.190 | 0.109 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.409 | 0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.107 | -0.106 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.884 | 0.102 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.115 | -0.100 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.687 | 0.094 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.803 | 0.089 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.127 | -0.088 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.976 | 0.087 |
NH3BF3 | Amminetrifluoroboron | rBN | 1.673 | 1.754 | 0.081 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.996 | -0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.290 | 0.077 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.290 | 0.077 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.520 | 0.072 |
Si2H2 | disilyne | rSiH | 1.668 | 1.732 | 0.064 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.317 | 0.064 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.216 | 0.061 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.838 | 0.059 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.137 | 0.058 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.114 | 0.055 |
HCO | Formyl radical | rCH | 1.080 | 1.133 | 0.053 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.807 | 0.053 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.027 | 0.052 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.128 | -0.052 |
CF2Cl2 | difluorodichloromethane | rCCl | 1.744 | 1.795 | 0.051 |