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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 HF/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 7.522 3.631
Be2 Beryllium diatomic rBeBe 2.460 4.980 2.520
HClO4 perchloric acid rHO 0.980 3.170 2.190
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
FO2 Dioxygen monofluoride rFO 1.649 3.462 1.813
C4H8S Thiophene, tetrahydro- rCC 1.532 3.294 1.762
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.504 1.389
C3H8O2 Propylene glycol rCO 1.420 2.746 1.326
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.407 1.290
C3H8O2 Propylene glycol rCC 1.540 2.659 1.119
Ar2 Argon dimer rArAr 3.758 4.763 1.005
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
VO Vanadium monoxide rVO 1.589 0.851 -0.738
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
ONNO NO dimer rNN 2.236 1.520 -0.716
ONNO NO dimer rNN 2.236 1.521 -0.715
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
ONNO NO dimer rNN 2.236 1.614 -0.622
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.081 -0.459
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.084 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.080 -0.416
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.464 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
NH3NH3 Ammonia Dimer rCC 1.394 0.990 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 0.995 -0.394
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
Ne2 Neon dimer rNeNe 3.100 3.469 0.369
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.050 -0.350
C4H8S Thiophene, tetrahydro- rCS 1.835 2.150 0.315
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.383 0.288
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
K2 Potassium dimer rKK 3.905 4.187 0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
N2O3 Dinitrogen trioxide rNN 1.864 1.611 -0.253
B2 Boron diatomic rBB 1.590 1.338 -0.252
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.290 0.250
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.070 0.246
LiK Lithium Potassium rLiK 3.270 3.511 0.241
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
HClO4 perchloric acid rOCl 1.641 1.410 -0.231
Cu2 Copper dimer rCuCu 2.220 2.435 0.216
C3H7SH 1-Propanethiol rSH 1.336 1.123 -0.213
CaCl calcium monochloride rClCa 2.437 2.649 0.212
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
HClO4 perchloric acid rOCl 1.414 1.601 0.187
N2O4 Dinitrogen tetroxide rNN 1.782 1.603 -0.179
KBr Potassium Bromide rKBr 2.821 2.992 0.171
CaH Calcium monohydride rHCa 2.003 2.172 0.170
CaH Calcium monohydride rHCa 2.003 2.172 0.170
Si2 Silicon diatomic rSiSi 2.246 2.080 -0.166
KCl Potassium Chloride rKCl 2.667 2.831 0.165
C4H4N2O2 Uracil rHN 0.836 0.992 0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
C3H8O2 Propylene glycol rCH 1.095 0.943 -0.152
CaF Calcium monofluoride rFCa 1.967 2.119 0.152
CaOH Calcium monohydroxide rOCa 1.976 2.127 0.151
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.669 -0.150
KH Potassium hydride rHK 2.243 2.386 0.144
C4H4N2O2 Uracil rHC 0.931 1.068 0.137
CuCl Copper monochloride rCuCl 2.051 2.189 0.137
Na2 Sodium diatomic rNaNa 3.079 3.213 0.134
C3H3NO Oxazole rCN 1.395 1.262 -0.133
KF Potassium Fluoride rKF 2.171 2.297 0.126
C4H4N2O2 Uracil rHN 0.877 0.996 0.119
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.296 -0.118
FNO Nitrosyl fluoride rNF 1.512 1.395 -0.117
Li2 Lithium diatomic rLiLi 2.673 2.789 0.116
C4H4N2O2 Uracil rHC 0.957 1.072 0.115
NaK Sodium Potassium rNaK 3.589 3.702 0.113
NaLi lithium sodium rLiNa 2.889 3.002 0.113
C12H8 biphenylene rCC 1.524 1.412 -0.112
FNO3 Fluorine nitrate rNO 1.507 1.396 -0.111
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.741 -0.108
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.620 0.107
Li2 Lithium diatomic rLiLi 2.673 2.779 0.106
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
CuH Copper monohydride rHCu 1.463 1.567 0.104
F2+ flourine diatomic cation rFF 1.322 1.218 -0.104
NO3 Nitrogen trioxide rNO 1.238 1.341 0.103
Si2 Silicon diatomic rSiSi 2.246 2.146 -0.100
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.318 0.095
HNO2 Nitrous acid rNO 1.442 1.348 -0.094
BN boron nitride rBN 1.325 1.233 -0.092
BN boron nitride rBN 1.325 1.233 -0.092
C5H8O Cyclopentanone rCH 1.095 1.184 0.089
CuF Copper monofluoride rCuF 1.745 1.833 0.088
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.456 -0.088
B2 Boron diatomic rBB 1.590 1.502 -0.088
B2 Boron diatomic rBB 1.590 1.502 -0.088
AlO Aluminum monoxide rAlO 1.618 1.702 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.391 -0.084
S2Cl2 Disulfur dichloride rSS 1.931 2.014 0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.349 -0.082
B2 Boron diatomic rBB 1.590 1.672 0.082
CuO Copper Monoxide rCuO 1.724 1.805 0.081
O3 Ozone rOO 1.278 1.198 -0.080
CH2O2 Dioxirane rOO 1.516 1.436 -0.080
F2 Fluorine diatomic rFF 1.412 1.333 -0.079
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.324 -0.079
C4H5NO 3-Methylisoxazole rNO 1.403 1.324 -0.079
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.394 -0.078
C12H8 biphenylene rCC 1.432 1.507 0.075
HOF Hypofluorous acid rFO 1.442 1.367 -0.075
BO2 Boron dioxide rBO 1.265 1.191 -0.074
C6H5F Fluorobenzene rCF 1.354 1.280 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
CH3ONO Methyl nitrite rNO 1.398 1.326 -0.072
C2Cl2 dichloroacetylene rCC 1.246 1.175 -0.071
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.569 0.071
ClOOCl Dichlorine dioxide rOO 1.426 1.356 -0.070
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.999 0.069
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.999 0.069
FNO3 Fluorine nitrate rFO 1.409 1.340 -0.069
TiCl Titanium Monochloride rClTi 2.265 2.333 0.069
CH3NO3 Methyl nitrate rNO 1.402 1.335 -0.067
C3H4N2 1H-Pyrazole rNN 1.351 1.284 -0.067
HNO3 Nitric acid rNO 1.406 1.340 -0.066
NS Mononitrogen monosulfide rNS 1.497 1.563 0.066
ClNO2 Nitryl chloride rNCl 1.840 1.774 -0.066
F2O Difluorine monoxide rFO 1.405 1.339 -0.066
C4H5N (E)-2-Butenenitrile rCC 1.432 1.367 -0.065
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.356 -0.065
C3H7SH 1-Propanethiol rCS 1.820 1.755 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
HCF Fluoromethylene rCH 1.138 1.074 -0.064
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.363 -0.064
PS phosphorus sulfide rPS 1.900 1.964 0.064
BC boron monocarbide rBC 1.491 1.428 -0.063
MgCl magnesium monochloride rMgCl 2.199 2.261 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
C4H5NO 3-Methylisoxazole rCC 1.427 1.366 -0.061
BC boron monocarbide rBC 1.491 1.431 -0.060
H2O3 Hydrogen trioxide rOO 1.428 1.368 -0.060
ZnS Zinc sulfide rSZn 2.046 2.106 0.060
Al2 Aluminum diatomic rAlAl 2.701 2.761 0.060
NCl nitrogen monochloride rNCl 1.611 1.670 0.060
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.346 -0.059
SiP Silicon monophosphide rSiP 2.078 2.137 0.059
C4H6 1-Methylcyclopropene rCH 1.070 1.011 -0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
CHOCHCHCH3 2-Butenal rCH 1.108 1.049 -0.059
HNO Nitrosyl hydride rNH 1.090 1.032 -0.058
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
C3H8O2 1,3-Propanediol rCH 1.140 1.083 -0.057
B3N3H6 borazine rHN 1.050 0.993 -0.057
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.020 -0.056
ClS2 Sulfur chloride rSS 1.906 1.962 0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.504 -0.056
GaO Gallium monoxide rOGa 1.743 1.799 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
CP Carbon monophosphide rCP 1.562 1.618 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
C6H6 Fulvene rCH 1.130 1.075 -0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.076 -0.055
O2- oxygen diatomic anion rOO 1.350 1.295 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.055
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.037 -0.054
O2+ diatomic oxygen cation rOO 1.116 1.063 -0.054
O2+ diatomic oxygen cation rOO 1.116 1.063 -0.054
BrNO Nitrosyl bromide rNO 1.146 1.093 -0.053
AlN Aluminum nitride rNAl 1.786 1.840 0.053
BH Boron monohydride rBH 1.232 1.179 -0.053
C4H4N2O2 Uracil rCO 1.245 1.192 -0.053
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
NH2OH hydroxylamine rNO 1.453 1.401 -0.052
CHOCHCHCH3 2-Butenal rCO 1.219 1.271 0.052
N2F2 (Z)-Difluorodiazene rNF 1.384 1.332 -0.052
Si2H6 disilane rSiSi 2.320 2.372 0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
C4H6 1-Methylcyclopropene rCC 1.515 1.567 0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCH 1.090 1.038 -0.052
C6H5OCH3 Anisole rCO 1.399 1.348 -0.051
C5H10 2-Pentene, (E)- rCH 1.082 1.031 -0.051
C3H4N2 1H-Imidazole rCN 1.382 1.331 -0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
P2+ phosphorus dimer cation rPP 1.986 1.935 -0.050
207 molecules.