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 | 4.208 | 3.123 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.256 | 0.780 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.855 | 0.700 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
ONNO | NO dimer | rNN | 2.236 | 1.685 | -0.551 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
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 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.512 | 0.357 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.977 | -0.239 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.235 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.113 | 0.215 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.462 | -0.206 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
S3 | Sulfur trimer | rSS | 1.917 | 2.079 | 0.162 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.905 | 0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.096 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.096 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.112 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.210 | 0.112 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.104 | -0.111 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.672 | -0.110 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.103 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.054 | -0.101 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.115 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.988 | -0.090 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.955 | 0.066 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.808 | 0.063 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.787 | 0.057 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.307 | 0.054 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.303 | -0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.644 | 0.050 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.252 | 0.050 |