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 | 4.228 | 3.143 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.267 | 0.791 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.839 | 0.752 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.865 | 0.710 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.787 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.765 | 0.667 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
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 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.521 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.549 | 0.394 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
ONNO | NO dimer | rNN | 2.236 | 1.949 | -0.287 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.325 | 0.248 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.984 | -0.231 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.128 | 0.230 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.973 | 0.215 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.512 | 0.212 |
Si2H2 | disilyne | rSiH | 1.668 | 1.474 | -0.194 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.289 | 0.191 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.289 | 0.191 |
S3 | Sulfur trimer | rSS | 1.917 | 2.089 | 0.172 |
Si2H2 | disilyne | rSiH | 1.668 | 1.506 | -0.162 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.107 | -0.108 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.176 | 0.095 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.125 | -0.090 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.991 | -0.087 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.861 | 0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.289 | 0.076 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.289 | 0.076 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.514 | 0.066 |
Si2H2 | disilyne | rSiH | 1.668 | 1.726 | 0.058 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.701 | 0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.057 |
HCO | Formyl radical | rCH | 1.080 | 1.135 | 0.055 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.126 | -0.054 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.964 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.580 | 0.050 |
SeF4 | Selenium tetrafluoride | rFSe | 1.682 | 1.732 | 0.050 |