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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at SVWN/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.211 2.231
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.443 1.911
C4H8S Thiophene, tetrahydro- rCC 1.532 3.274 1.742
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.475 1.360
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.399 1.282
C3H8O2 Propylene glycol rCO 1.420 2.688 1.268
H2ONH3 Water Ammonia Dimer rNH 2.983 1.760 -1.223
C3H8O2 Propylene glycol rCC 1.540 2.620 1.080
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.162 0.716
C4H8S Thiophene, tetrahydro- rCH 1.117 1.830 0.713
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.162 0.670
C3H8O2 Propylene glycol rOH 1.000 1.498 0.498
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Mg2 Magnesium diatomic rMgMg 3.891 3.411 -0.480
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CH2SH ethanethiol rCH 1.089 1.502 0.413
CH3CH2SH ethanethiol rCH 1.092 1.502 0.410
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.454 0.406
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.509 0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
ONNO NO dimer rNN 2.236 1.874 -0.362
ONNO NO dimer rNN 2.236 1.874 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.053 -0.347
CH3CH2SH ethanethiol rCS 1.820 1.502 -0.318
C4H8S Thiophene, tetrahydro- rCS 1.835 2.149 0.314
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.498 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.387 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.503 0.278
ONNO NO dimer rNN 2.236 1.992 -0.244
HClO4 perchloric acid rOCl 1.414 1.645 0.231
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.114 -0.231
HClO4 perchloric acid rOCl 1.641 1.432 -0.209
C3H7SH 1-Propanethiol rSH 1.336 1.127 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
ClOOCl Dichlorine dioxide rOCl 1.704 1.886 0.181
C4H4N2O2 Uracil rHN 0.836 1.016 0.180
ClOOCl Dichlorine dioxide rOO 1.426 1.246 -0.179
CaCl calcium monochloride rClCa 2.437 2.612 0.176
Si2 Silicon diatomic rSiSi 2.246 2.074 -0.172
CaH Calcium monohydride rHCa 2.003 2.168 0.166
C4H4N2O2 Uracil rHC 0.931 1.088 0.157
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.664 -0.155
CaF Calcium monofluoride rFCa 1.967 2.120 0.153
C4H4N2O2 Uracil rHN 0.877 1.019 0.142
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
C4H4N2O2 Uracil rHC 0.957 1.093 0.136
C3H8O2 Propylene glycol rCH 1.095 0.973 -0.122
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.732 -0.117
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
ClFO3 Perchloryl fluoride rFCl 1.598 1.700 0.102
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.320 0.097
SiP Silicon monophosphide rSiP 2.078 1.984 -0.094
KF Potassium Fluoride rKF 2.171 2.265 0.093
P2+ phosphorus dimer cation rPP 1.986 1.893 -0.092
BC boron monocarbide rBC 1.491 1.399 -0.092
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.452 -0.092
Si2 Silicon diatomic rSiSi 2.246 2.156 -0.090
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.324 -0.090
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.494 -0.086
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.597 0.084
CH3O Methoxy radical rCO 1.405 1.322 -0.083
C4H5N (E)-2-Butenenitrile rCC 1.432 1.351 -0.081
KCl Potassium Chloride rKCl 2.667 2.748 0.081
CH3CHNOH Acetaldoxime rCC 1.550 1.470 -0.080
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.576 0.078
He2+ helium dimer cation rHeHe 1.081 1.157 0.077
C4H5NO 3-Methylisoxazole rNO 1.403 1.328 -0.075
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.328 -0.075
C6H5F Fluorobenzene rCF 1.354 1.281 -0.073
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
C3H7SH 1-Propanethiol rCS 1.820 1.747 -0.073
CHOCHCHCH3 2-Butenal rCO 1.219 1.291 0.072
KBr Potassium Bromide rKBr 2.821 2.893 0.072
B2 Boron diatomic rBB 1.590 1.521 -0.069
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.358 -0.069
C3H4N2 1H-Pyrazole rNN 1.351 1.282 -0.069
C4H5NO 3-Methylisoxazole rCC 1.427 1.360 -0.067
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.406 -0.066
Na2 Sodium diatomic rNaNa 3.079 3.014 -0.065
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
Na2 Sodium diatomic rNaNa 3.079 3.015 -0.064
ClNO2 Nitryl chloride rNCl 1.840 1.902 0.062
ClS2 Sulfur chloride rSCl 2.071 2.132 0.061
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.489 -0.061
KH Potassium hydride rHK 2.243 2.303 0.061
S2Cl2 Disulfur dichloride rSCl 2.057 2.118 0.061
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.500 -0.060
C6H12 (E)-3-methylpent-2-ene rCC 1.551 1.492 -0.059
HPO HPO rPH 1.433 1.492 0.059
BN boron nitride rBN 1.325 1.266 -0.059
C4H5NO 3-Methylisoxazole rCC 1.514 1.455 -0.059
HCO Formyl radical rCH 1.080 1.137 0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.348 -0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.056
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C2 Carbon diatomic rCC 1.243 1.297 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
C6H5OCH3 Anisole rCO 1.399 1.344 -0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
C5H9N Pentanenitrile rCC 1.478 1.425 -0.053
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.487 -0.053
SOCl2 thionyl chloride rSCl 2.076 2.128 0.052
CHOCHCHCH3 2-Butenal rCC 1.470 1.419 -0.051
C5H12O Butane, 1-methoxy- rCO 1.448 1.397 -0.051
Na2Cl2 Disodium dichloride rNaCl 2.584 2.533 -0.051
C4H5NO Isoxazole, 5-methyl- rCC 1.505 1.455 -0.051
HN3 hydrogen azide rNH 0.975 1.025 0.050
119 molecules.