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 | 4.200 | 3.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.406 | 2.319 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.251 | 0.775 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.814 | 0.719 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.849 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.678 | -0.558 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.500 | 0.407 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.504 | 0.349 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.814 | 0.286 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.970 | -0.246 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.109 | 0.211 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
S3 | Sulfur trimer | rSS | 1.917 | 2.075 | 0.158 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.884 | 0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.118 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.098 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.207 | 0.109 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.048 | -0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.109 | -0.107 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.983 | -0.095 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.111 | -0.070 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.301 | -0.055 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.921 | -0.054 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.303 | 0.051 |