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 | |||
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.550 | 2.090 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.851 | 0.696 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.447 | 0.557 |
ONNO | NO dimer | rNN | 2.236 | 1.688 | -0.548 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.018 | -0.442 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
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 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.423 | 0.348 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.496 | 0.341 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.090 | -0.310 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.090 | -0.310 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.090 | -0.310 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.024 | 0.266 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.972 | -0.243 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.108 | 0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.090 | -0.170 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.090 | -0.170 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.090 | -0.170 |
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 |
S3 | Sulfur trimer | rSS | 1.917 | 2.076 | 0.159 |
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 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.090 | -0.130 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.090 | -0.130 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.090 | -0.130 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.099 | -0.116 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.668 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.206 | 0.109 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.206 | 0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.109 | -0.106 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.053 | -0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.177 | 0.099 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.177 | 0.098 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.412 | 0.092 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.101 | -0.080 |
ScF | Scandium monofluoride | rFSc | 1.788 | 1.864 | 0.076 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.648 | -0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.518 | -0.072 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.662 | 0.069 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.889 | 0.066 |
C2 | Carbon diatomic | rCC | 1.243 | 1.307 | 0.065 |
NaF | sodium fluoride | rNaF | 1.926 | 1.987 | 0.061 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.950 | 0.061 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.709 | -0.056 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.301 | -0.055 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
BN | boron nitride | rBN | 1.325 | 1.273 | -0.052 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.304 | 0.051 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.053 | 0.050 |