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 | 4.229 | 3.144 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.266 | 0.790 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.839 | 0.752 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.836 | 0.741 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.831 | 0.736 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.864 | 0.709 |
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 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
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 | 1.506 | 0.413 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.543 | 0.388 |
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 | 1.415 | 0.316 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.836 | 0.308 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.831 | 0.303 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
ONNO | NO dimer | rNN | 2.236 | 1.958 | -0.278 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.326 | 0.249 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.984 | -0.232 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.126 | 0.228 |
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 | 0.192 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.289 | 0.192 |
S3 | Sulfur trimer | rSS | 1.917 | 2.088 | 0.171 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.925 | 0.167 |
Si2H2 | disilyne | rSiH | 1.668 | 1.506 | -0.162 |
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 | 2.107 | -0.108 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.176 | 0.096 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.125 | -0.091 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.992 | -0.086 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.863 | 0.081 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.289 | 0.077 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.289 | 0.077 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.514 | 0.066 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.058 |
Si2H2 | disilyne | rSiH | 1.668 | 1.726 | 0.058 |
HCO | Formyl radical | rCH | 1.080 | 1.135 | 0.055 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.584 | 0.054 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.964 | 0.052 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
XeF2 | Xenon difluoride | rFXe | 1.974 | 2.025 | 0.050 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | 1.985 | 0.050 |