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 | 1.843 | 0.748 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.838 | 0.743 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.881 | 0.726 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 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 | 2.559 | 0.404 |
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 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.843 | 0.315 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.838 | 0.310 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
ONNO | NO dimer | rNN | 2.236 | 1.945 | -0.291 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.326 | 0.249 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.138 | 0.240 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.987 | -0.228 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.984 | 0.226 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
Si2H2 | disilyne | rSiH | 1.668 | 1.475 | -0.193 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.290 | 0.192 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.290 | 0.192 |
Si2H2 | disilyne | rSiH | 1.668 | 1.508 | -0.160 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.112 | -0.104 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.130 | -0.085 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.864 | 0.082 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.998 | -0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.290 | 0.077 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.290 | 0.077 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.227 | 0.072 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.514 | 0.066 |
Si2H2 | disilyne | rSiH | 1.668 | 1.733 | 0.065 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.057 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.587 | 0.057 |
HCO | Formyl radical | rCH | 1.080 | 1.134 | 0.054 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.699 | 0.053 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.597 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |