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 | 4.198 | 3.113 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.829 | 0.734 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.871 | 0.716 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.596 | 0.441 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.596 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.505 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.086 | -0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
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 | 1.499 | 0.406 |
ONNO | NO dimer | rNN | 2.236 | 1.876 | -0.360 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.487 | 0.357 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.417 | 0.342 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.829 | 0.301 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.974 | -0.242 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.314 | 0.237 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.127 | 0.229 |
Si2H2 | disilyne | rSiH | 1.668 | 1.455 | -0.213 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.893 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.113 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.104 | -0.112 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.116 | -0.100 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.991 | -0.086 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.685 | -0.058 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.304 | 0.051 |