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 | 4.191 | 3.106 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.844 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
ONNO | NO dimer | rNN | 2.236 | 1.723 | -0.514 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.225 | 0.467 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.504 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.516 | 0.423 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.502 | 0.409 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.472 | 0.317 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.398 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.024 | -0.277 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.952 | -0.264 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.320 | 0.243 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.104 | 0.206 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
S3 | Sulfur trimer | rSS | 1.917 | 2.074 | 0.157 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.073 | -0.142 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.089 | -0.127 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.124 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.965 | -0.113 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.048 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.101 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.101 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.107 | -0.073 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.724 | -0.058 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.301 | -0.055 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.136 | 0.055 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.422 | -0.053 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.422 | -0.053 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.270 | -0.052 |