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 | 4.196 | 3.111 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.247 | 0.771 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.824 | 0.729 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.851 | 0.696 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.678 | -0.558 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
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 | 1.422 | 0.347 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.488 | 0.333 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.029 | 0.271 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.959 | -0.257 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.240 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.111 | 0.213 |
Si2H2 | disilyne | rSiH | 1.668 | 1.457 | -0.211 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 |
Si2H2 | disilyne | rSiH | 1.668 | 1.487 | -0.181 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.083 | -0.133 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.955 | -0.123 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.106 | -0.109 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.052 | -0.103 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.976 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.100 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.198 | 0.100 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.262 | -0.060 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.831 | -0.058 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.300 | -0.056 |
HCF | Fluoromethylene | rCH | 1.138 | 1.083 | -0.055 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.423 | -0.052 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.423 | -0.052 |