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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 wB97X-D/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.305 -107.195
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.461 1.929
H2SO4 Sulfuric acid rOH 0.970 2.862 1.892
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.892 1.068
H2ONH3 Water Ammonia Dimer rNH 2.983 2.053 -0.930
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.683 0.859
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.171 0.725
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
Na2Cl2 Disodium dichloride rNaCl 2.584 3.279 0.695
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.171 0.679
ONNO NO dimer rNN 2.236 1.574 -0.662
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
ONNO NO dimer rNN 2.236 1.705 -0.531
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
ONNO NO dimer rNN 2.236 1.822 -0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
AsH3 Arsine rHAs 1.511 1.916 0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
C4H6O2 2,3-Butanedione rCH 1.114 1.493 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
Ar2 Argon dimer rArAr 3.758 4.111 0.353
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.394 0.307
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
C4H8O2 Ethyl acetate rCO 1.203 1.483 0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
ZnS Zinc sulfide rSZn 2.046 2.283 0.237
B2 Boron diatomic rBB 1.590 1.355 -0.235
B2F4 Diboron tetrafluoride rBB 1.720 1.501 -0.219
CaCl calcium monochloride rClCa 2.437 2.651 0.215
C2H6O2S Dimethyl sulfone rSO 1.431 1.636 0.205
C2H6O2S Dimethyl sulfone rCS 1.777 1.576 -0.201
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.185
SiP Silicon monophosphide rSiP 2.078 1.899 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
CaOH Calcium monohydroxide rOCa 1.976 2.153 0.177
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
C4H4N2O2 Uracil rHN 0.836 1.006 0.170
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CaH Calcium monohydride rHCa 2.003 2.166 0.164
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2 Boron diatomic rBB 1.590 1.434 -0.156
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.078 0.147
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
KCl Potassium Chloride rKCl 2.667 2.809 0.142
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
KBr Potassium Bromide rKBr 2.821 2.955 0.134
C4H4N2O2 Uracil rHN 0.877 1.010 0.133
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
ClOOCl Dichlorine dioxide rOCl 1.704 1.575 -0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
KF Potassium Fluoride rKF 2.171 2.297 0.125
C4H4N2O2 Uracil rHC 0.957 1.081 0.124
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.681 0.120
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
C3H3NO Oxazole rCN 1.395 1.284 -0.111
NO3 Nitrogen trioxide rNO 1.238 1.348 0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
KH Potassium hydride rHK 2.243 2.343 0.100
K2 Potassium dimer rKK 3.905 4.005 0.099
B2 Boron diatomic rBB 1.590 1.493 -0.097
NF3 Nitrogen trifluoride rNF 1.365 1.462 0.097
BH3NH3 borane ammonia rBN 1.645 1.550 -0.096
BC boron monocarbide rBC 1.491 1.397 -0.095
S8 Octasulfur rSS 2.059 1.974 -0.085
FNO Nitrosyl fluoride rNF 1.512 1.429 -0.083
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
AlN Aluminum nitride rNAl 1.786 1.705 -0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
Ne2 Neon dimer rNeNe 3.100 3.019 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
ClFO3 Perchloryl fluoride rFCl 1.598 1.678 0.080
Al2 Aluminum diatomic rAlAl 2.701 2.622 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C3H4O Cyclopropanone rCO 1.191 1.269 0.078
SiC silicon monocarbide rCSi 1.722 1.645 -0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.075
ScF Scandium monofluoride rFSc 1.788 1.862 0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
LiK Lithium Potassium rLiK 3.270 3.343 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Na2 Sodium diatomic rNaNa 3.079 3.151 0.072
GaCl3 Gallium trichloride rClGa 2.180 2.111 -0.069
BN boron nitride rBN 1.325 1.260 -0.065
ClOOCl Dichlorine dioxide rOO 1.426 1.361 -0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
PCl3 Phosphorus trichloride rPCl 2.043 1.980 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
HOCO+ Hydrocarboxyl cation rCO 1.140 1.202 0.062
NaLi lithium sodium rLiNa 2.889 2.950 0.061
HNO2 Nitrous acid rNO 1.442 1.381 -0.061
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.662 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C2 Carbon diatomic rCC 1.243 1.299 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
LiCl lithium chloride rLiCl 2.021 2.074 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
N2O3 Dinitrogen trioxide rNN 1.864 1.812 -0.052
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
CH2O2 Dioxirane rOO 1.516 1.464 -0.051
FO2 Dioxygen monofluoride rFO 1.649 1.598 -0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C2Cl2 dichloroacetylene rCC 1.246 1.195 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C4H6 Methylenecyclopropane rCC 1.542 1.492 -0.050
198 molecules.