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 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.859 | 0.704 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.592 | 0.437 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.592 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.500 | 0.407 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
ONNO | NO dimer | rNN | 2.236 | 1.880 | -0.356 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.417 | 0.342 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.081 | 0.323 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.407 | 0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.973 | -0.242 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.314 | 0.237 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.118 | 0.220 |
Si2H2 | disilyne | rSiH | 1.668 | 1.456 | -0.212 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
Si2H2 | disilyne | rSiH | 1.668 | 1.485 | -0.183 |
S3 | Sulfur trimer | rSS | 1.917 | 2.083 | 0.166 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.101 | -0.115 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -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 | 2.115 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.985 | -0.092 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.116 | -0.064 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.304 | 0.051 |