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 | 4.204 | 3.119 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.269 | 0.793 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.316 | -0.763 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.838 | 0.751 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.828 | 0.733 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.876 | 0.721 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.784 | 0.686 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.528 | 0.458 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.534 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.532 | 0.443 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.534 | 0.442 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.019 | -0.441 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.532 | 0.440 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.518 | 0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.509 | 0.416 |
ONNO | NO dimer | rNN | 2.236 | 1.833 | -0.403 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.444 | 0.345 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.828 | 0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.532 | -0.288 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.534 | -0.286 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.362 | 0.285 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.966 | -0.249 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.129 | 0.231 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.528 | 0.228 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.037 | 0.215 |
Si2H2 | disilyne | rSiH | 1.668 | 1.468 | -0.200 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.204 | -0.196 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.204 | -0.196 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.204 | -0.196 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.649 | 0.180 |
ICl | Iodine monochloride | rClI | 2.321 | 2.498 | 0.177 |
Si2H2 | disilyne | rSiH | 1.668 | 1.495 | -0.173 |
S3 | Sulfur trimer | rSS | 1.917 | 2.075 | 0.158 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | rCF | 1.359 | 1.509 | 0.150 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.225 | 0.145 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.442 | 0.140 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.233 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.233 | 0.135 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.082 | -0.134 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.582 | 0.122 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.828 | -0.122 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.096 | -0.119 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.644 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.684 | 0.091 |
OH- | hydroxide anion | rOH | 0.964 | 1.051 | 0.087 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.294 | 0.086 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.758 | 0.085 |
IO | Iodine monoxide | rIO | 1.868 | 1.952 | 0.084 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.290 | 0.082 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.289 | 0.082 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.691 | 0.081 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.411 | 0.080 |
C2 | Carbon diatomic | rCC | 1.243 | 1.322 | 0.080 |
NO- | nitric oxide anion | rNO | 1.258 | 1.335 | 0.077 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.441 | 0.076 |
O3 | Ozone | rOO | 1.278 | 1.353 | 0.075 |
C2H2N2O | Furazan | rNO | 1.373 | 1.447 | 0.074 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.962 | 0.073 |
IF | Iodine monofluoride | rFI | 1.910 | 1.982 | 0.072 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.518 | 0.070 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.185 | 0.068 |
Si2H2 | disilyne | rSiH | 1.668 | 1.735 | 0.067 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.420 | 0.066 |
B2 | Boron diatomic | rBB | 1.590 | 1.655 | 0.065 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.318 | 0.065 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.415 | 0.065 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.386 | 0.064 |
C2H4O | Ethylene oxide | rCO | 1.425 | 1.488 | 0.063 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.421 | -0.063 |
HNO3 | Nitric acid | rNO | 1.406 | 1.468 | 0.062 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.780 | 0.062 |
C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.468 | 0.061 |
CH3CHNOH | Acetaldoxime | rNO | 1.408 | 1.469 | 0.061 |
H2O3 | Hydrogen trioxide | rOO | 1.428 | 1.489 | 0.061 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.659 | -0.060 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.659 | -0.060 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.659 | -0.060 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.659 | -0.060 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.655 | 0.059 |
HN3 | hydrogen azide | rNH | 0.975 | 1.034 | 0.059 |
C5H6 | Propellane | rCC | 1.596 | 1.655 | 0.059 |
B2 | Boron diatomic | rBB | 1.590 | 1.532 | -0.058 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.811 | 0.057 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.204 | -0.056 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.204 | -0.056 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.204 | -0.056 |
NHF2 | difluoramine | rNF | 1.400 | 1.456 | 0.056 |
CH2NOH | formaldoxime | rNO | 1.408 | 1.463 | 0.055 |
C4F6 | perfluorobutadiene | rCC | 1.488 | 1.433 | -0.055 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.495 | -0.055 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.524 | 0.055 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.074 | 0.053 |
CF3OF | Trifluoromethylhypofluorite | rOF | 1.421 | 1.474 | 0.053 |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.067 | 0.053 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.128 | -0.052 |
TeO | Tellurium monoxide | rOTe | 1.825 | 1.876 | 0.051 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.265 | -0.050 |