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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 CCSD(T)=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
Mg2 Magnesium diatomic rMgMg 3.891 4.470 0.580
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.425 0.338
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
GaP Gallium monophosphide rPGa 2.450 2.135 -0.315
GaP Gallium monophosphide rPGa 2.450 2.135 -0.315
GaP Gallium monophosphide rPGa 2.450 2.135 -0.315
GaP Gallium monophosphide rPGa 2.450 2.135 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
Ar2 Argon dimer rArAr 3.758 3.970 0.212
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
Be2 Beryllium diatomic rBeBe 2.460 2.610 0.150
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
AlP Aluminum monophosphide rAlP 2.400 2.271 -0.129
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.116 -0.124
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
GaP Gallium monophosphide rPGa 2.250 2.135 -0.115
GaP Gallium monophosphide rPGa 2.250 2.135 -0.115
GaP Gallium monophosphide rPGa 2.250 2.135 -0.115
GaP Gallium monophosphide rPGa 2.250 2.135 -0.115
Na2 Sodium diatomic rNaNa 3.079 3.193 0.114
GaP Gallium monophosphide rPGa 2.240 2.135 -0.105
GaP Gallium monophosphide rPGa 2.240 2.135 -0.105
GaP Gallium monophosphide rPGa 2.240 2.135 -0.105
GaP Gallium monophosphide rPGa 2.240 2.135 -0.105
Ne2 Neon dimer rNeNe 3.100 3.203 0.103
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
C2 Carbon diatomic rCC 1.243 1.340 0.098
CO Carbon monoxide rCO 1.128 1.222 0.094
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.544 0.087
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
F2SO Thionyl Fluoride rFS 1.585 1.658 0.073
AlN Aluminum nitride rNAl 1.786 1.858 0.071
SCl sulfur monochloride rSCl 1.975 2.045 0.070
SCl sulfur monochloride rSCl 1.975 2.045 0.070
B2 Boron diatomic rBB 1.590 1.660 0.070
SiF silicon monofluoride rSiF 1.604 1.671 0.066
BeCl2 Beryllium chloride rBeCl 1.750 1.816 0.066
SCl2 Sulfur dichloride rSCl 2.014 2.080 0.066
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.779 0.066
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
H2S2 Disulfane rSS 2.056 2.120 0.064
H2S2 Disulfane rSS 2.056 2.120 0.064
SiF+ silicon monofluoride cation rFSi 1.527 1.589 0.063
SO2 Sulfur dioxide rSO 1.432 1.495 0.063
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.601 0.062
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.467 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.092 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SF Monosulfur monofluoride rSF 1.599 1.660 0.061
SF Monosulfur monofluoride rSF 1.599 1.660 0.061
GaCl Gallium monochloride rClGa 2.202 2.261 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
GeCl Germanium monochloride rClGe 2.164 2.221 0.057
AlC Aluminum carbide rCAl 1.955 2.012 0.057
PO Phosphorus monoxide rPO 1.476 1.533 0.057
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
Al2 Aluminum diatomic rAlAl 2.701 2.757 0.056
Al2 Aluminum diatomic rAlAl 2.701 2.757 0.056
ClF Chlorine monofluoride rFCl 1.628 1.683 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.055
F2SO Thionyl Fluoride rOS 1.413 1.467 0.054
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.080 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.086 0.053
NaS Sodium sulfide rNaS 2.489 2.542 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.648 0.052
NaLi lithium sodium rLiNa 2.889 2.941 0.052
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
AlP Aluminum monophosphide rAlP 2.220 2.271 0.051
PS phosphorus sulfide rPS 1.900 1.951 0.051
PBr3 Phosphorus tribromide rPBr 2.220 2.271 0.050
NaCl Sodium Chloride rNaCl 2.361 2.411 0.050
118 molecules.