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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 TPSSh/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.768 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.914 0.819
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
CH3CH2SH ethanethiol rCC 1.528 1.914 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.462 0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.031 -0.358
C3H3NO Oxazole rCH 1.075 1.421 0.346
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.379 0.339
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.363 0.333
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
ClF3 Chlorine trifluoride rFCl 1.597 1.861 0.264
SCl sulfur monochloride rSCl 1.975 2.214 0.239
SCl sulfur monochloride rSCl 1.975 2.214 0.239
Cl2 Chlorine diatomic rClCl 1.988 2.225 0.237
SCl2 Sulfur dichloride rSCl 2.014 2.248 0.234
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.186
CaH Calcium monohydride rHCa 2.003 2.170 0.168
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.861 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
AlCl Aluminum monochloride rAlCl 2.130 2.268 0.138
AsCl3 Arsenous trichloride rClAs 2.166 2.302 0.136
PS phosphorus sulfide rPS 1.900 2.036 0.136
SiH2Cl2 dichlorosilane rSiCl 2.033 2.169 0.136
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
BrO Bromine monoxide rOBr 1.718 1.845 0.127
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
NS Mononitrogen monosulfide rNS 1.497 1.614 0.117
SF5Cl sulfur chloropentafluoride rFS 1.576 1.689 0.113
GaAs Gallium arsenide rGaAs 2.530 2.641 0.111
SF Monosulfur monofluoride rSF 1.599 1.707 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.894 0.104
O2 Oxygen diatomic rOO 1.208 1.309 0.102
HO2 Hydroperoxy radical rOO 1.331 1.430 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
SiP Silicon monophosphide rSiP 2.078 2.176 0.098
CH3CH2SH ethanethiol rCS 1.820 1.914 0.094
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
C2 Carbon diatomic rCC 1.243 1.331 0.088
HOBr Hypobromous acid rBrO 1.834 1.917 0.083
C3H3NO Oxazole rCN 1.395 1.313 -0.082
P2 Phosphorus diatomic rPP 1.893 1.975 0.082
FO Oxygen monofluoride rFO 1.354 1.435 0.081
AlC Aluminum carbide rCAl 1.955 2.035 0.080
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.160 -0.080
LiS Lithium monosulfide rLiS 2.150 2.229 0.079
CH2NOH formaldoxime rN-O 1.408 1.487 0.079
SiF3 Silicon trifluoride radical rFSi 1.565 1.643 0.078
LiCl lithium chloride rLiCl 2.021 2.098 0.077
B2 Boron diatomic rBB 1.590 1.666 0.076
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.495 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
HCNO fulminic acid rNO 1.199 1.256 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
NaS Sodium sulfide rNaS 2.489 2.545 0.057
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
N2O Nitrous oxide rNO 1.184 1.237 0.053
FCO Carbonyl fluoride rCF 1.326 1.379 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
CH3CH2SH ethanethiol rSH 1.322 1.375 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.053
C3H3NO Oxazole rCO 1.357 1.408 0.050
84 molecules.