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 | 4.200 | 3.115 |
N2O3 | Dinitrogen trioxide | rNO | 1.142 | 3.470 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
N2O3 | Dinitrogen trioxide | rNO | 1.202 | 2.567 | 1.365 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.853 | 1.095 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.256 | 0.780 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.130 | -0.734 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.880 | 0.725 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
N2O3 | Dinitrogen trioxide | rNO | 1.217 | 1.869 | 0.652 |
C4H4N2 | Succinonitrile | rCC | 1.561 | 1.091 | -0.470 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
C4H4N2 | Succinonitrile | rCH | 1.123 | 1.547 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.558 | 0.403 |
ONNO | NO dimer | rNN | 2.236 | 1.851 | -0.386 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
C4H4N2 | Succinonitrile | rCH | 1.111 | 1.458 | 0.347 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.420 | 0.345 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.408 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.965 | -0.250 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.320 | 0.243 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.130 | 0.232 |
Si2H2 | disilyne | rSiH | 1.668 | 1.459 | -0.209 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.502 | -0.199 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.502 | -0.199 |
Si2H2 | disilyne | rSiH | 1.668 | 1.491 | -0.177 |
S3 | Sulfur trimer | rSS | 1.917 | 2.091 | 0.174 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.121 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.099 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.201 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.201 | 0.104 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.112 | -0.104 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.981 | -0.096 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.159 | -0.087 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.146 | 0.065 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 |
CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.516 | -0.064 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.342 | -0.058 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.126 | -0.054 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.833 | 0.052 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.305 | -0.051 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |