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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 B97D3/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.028 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
H2ONH3 Water Ammonia Dimer rNH 2.983 2.037 -0.946
C4H4N2O2 Uracil rNH 0.836 1.018 0.182
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.020 0.143
C4H4N2O2 Uracil rCH 0.957 1.087 0.130
C2H6O2S Dimethyl sulfone rSO 1.431 1.675 0.244
C2H6O2S Dimethyl sulfone rCS 1.777 1.592 -0.185
CH2BrCl Methane, bromochloro- rCCl 1.755 1.899 0.144
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
CHF2Cl difluorochloromethane rCCl 1.747 1.863 0.116
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.487 1.955
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.523 1.408
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.185 0.693
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.492 0.444
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.474 1.357
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.186 0.740
CF2Cl2 difluorodichloromethane rCCl 1.744 1.845 0.101
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
ClCOClCO Oxalyl chloride rCCl 1.744 1.900 0.156
C4H8S Thiophene, tetrahydro- rCC 1.532 3.351 1.819
C4H8S Thiophene, tetrahydro- rCH 1.117 1.896 0.779
C4H8S Thiophene, tetrahydro- rCS 1.835 2.180 0.345
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.525 0.322
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.432 0.104
CH2BrF Methane, bromofluoro- rCBr 1.915 2.042 0.127
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
CH3OCl methyl hypochlorite rOCl 1.674 1.785 0.111
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.167 0.129
CaO Calcium monoxide rOCa 1.822 2.139 0.317
CuO Copper Monoxide rCuO 1.724 1.575 -0.149
CCl2 dichloromethylene rCCl 1.711 1.818 0.106
CFCl chlorofluoromethylene rCCl 1.714 1.986 0.272
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
CF3I trifluoroiodomethane rCI 2.144 2.264 0.120
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.848 0.143
HNCS Isothiocyanic acid rCN 1.207 1.632 0.425
HNCS Isothiocyanic acid rCS 1.567 1.198 -0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.871 0.664
OH- hydroxide anion rOH 0.964 1.065 0.101
CCl carbon monochloride rCCl 1.649 1.767 0.118
CBr Carbon monobromide rCBr 1.821 1.962 0.142
SO3 Sulfur trioxide rSO 1.418 1.537 0.119
SeS Selenium monosulfide rSSe 2.037 2.171 0.134
KCl Potassium Chloride rKCl 2.667 2.810 0.144
I2 Iodine diatomic rII 2.665 2.895 0.229
ClFO3 Perchloryl fluoride rFCl 1.598 1.748 0.150
ClFO3 Perchloryl fluoride rClO 1.400 1.536 0.136
H2SO4 Sulfuric acid rOH 0.970 2.974 2.004
Br2 Bromine diatomic rBrBr 2.281 2.409 0.128
KBr Potassium Bromide rKBr 2.821 2.973 0.152
O2+ diatomic oxygen cation rOO 1.116 1.247 0.131
O2 Oxygen diatomic rOO 1.208 1.316 0.108
Cl2 Chlorine diatomic rClCl 1.988 2.134 0.146
Cl2+ chlorine diatomic cation rClCl 1.892 2.036 0.145
NF3 Nitrogen trifluoride rNF 1.365 1.506 0.142
PF3 Phosphorus trifluoride rFP 1.561 1.708 0.147
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
IBr Iodine monobromide rBrI 2.469 2.688 0.219
SiBr4 Silicon tetrabromide rSiBr 2.183 2.320 0.137
ClF Chlorine monofluoride rFCl 1.628 1.768 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.120
ICl Iodine monochloride rClI 2.321 2.531 0.210
GeCl Germanium monochloride rClGe 2.164 2.298 0.134
CaBr Calcium monobromide rCaBr 2.594 2.879 0.286
SiHCl3 Trichlorosilane rSiCl 2.020 2.123 0.103
Cl3PO Phosphoryl chloride rPCl 1.989 2.096 0.107
OClO Chlorine dioxide rClO 1.470 1.573 0.103
GeCl2 Germanium dichloride rClGe 2.186 2.299 0.113
NO- nitric oxide anion rNO 1.258 1.363 0.105
SCl2 Sulfur dichloride rSCl 2.013 2.131 0.118
LiK Lithium Potassium rLiK 3.270 3.388 0.118
NO3 Nitrogen trioxide rNO 1.238 1.413 0.176
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
SiP Silicon monophosphide rSiP 2.078 1.931 -0.147
CaOH Calcium monohydroxide rOCa 1.976 2.223 0.247
P2+ phosphorus dimer cation rPP 1.986 2.137 0.151
Se2 Selenium diatomic rSeSe 2.166 2.296 0.130
Cu2 Copper dimer rCuCu 2.220 2.076 -0.143
NCl nitrogen monochloride rNCl 1.611 1.826 0.215
ArH+ Argon hydride cation rArH 1.292 1.448 0.156
Na2Cl2 Disodium dichloride rNaCl 2.584 3.301 0.717
PS phosphorus sulfide rPS 1.900 2.015 0.115
ClOOCl Dichlorine dioxide rOCl 1.704 1.586 -0.119
NaLi lithium sodium rLiNa 2.889 3.011 0.122
ClNO2 Nitryl chloride rNCl 1.840 1.997 0.157
H2S2 Disulfane rSS 2.056 2.310 0.253
SiH3Br bromosilane rSiBr 2.210 2.357 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.533 -0.169
BH3NH3 borane ammonia rBH 1.206 1.066 -0.139
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
SO+ sulfur monoxide cation rOS 1.424 1.536 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.351 0.311
BrCl Bromine monochloride rClBr 2.136 2.295 0.159
IF Iodine monofluoride rFI 1.910 2.023 0.114
B2F4 Diboron tetrafluoride rBB 1.720 1.508 -0.212
B2F4 Diboron tetrafluoride rBF 1.317 1.444 0.127
SiCl Clorosilylidyne rSiCl 2.061 2.175 0.114
NBr nitrogen monobromide rNBr 1.765 1.901 0.136
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
CaH Calcium monohydride rCaH 2.003 2.207 0.204
SiBr Silicon monobromide rSiBr 2.209 2.398 0.189
ClO Monochlorine monoxide rClO 1.596 1.718 0.122
SCl sulfur monochloride rSCl 1.975 2.123 0.148
CaCl calcium monochloride rClCa 2.437 2.719 0.282
BrO Bromine monoxide rOBr 1.718 1.846 0.128
PF+ phosphorus monofluoride cation rFP 1.500 1.620 0.120
GaCl Gallium monochloride rClGa 2.202 2.304 0.102
PCl phosphorus chloride rPCl 2.018 2.149 0.131
FSN Thiazyl fluoride rFS 1.643 1.812 0.169
FSN Thiazyl fluoride rNS 1.448 1.566 0.118
CaS Calcium sulfide rSCa 2.318 2.631 0.313
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.287
OPCl Phosphorus oxychloride rPO 1.462 1.566 0.104
S2+ sulfur dimer cation rSS 1.825 1.946 0.121
S2N2 Disulfur dinitride rNS 1.642 1.843 0.201
Na2 Sodium diatomic rNaNa 3.079 3.199 0.120
K2 Potassium dimer rKK 3.905 4.112 0.207
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.563 -0.138
ClS2 Sulfur chloride rSS 1.906 2.033 0.127
ClS2 Sulfur chloride rSCl 2.071 2.181 0.110
ONNO NO dimer rNN 2.236 1.567 -0.669
CaC Calcium monocarbide rCCa 2.302 2.530 0.229
ZnCN Zinc monocyanide rCZn 1.950 1.838 -0.111
138 molecules.