return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 MP4/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.850 0.755
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.546 0.455
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.041 -0.419
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
Mg2 Magnesium diatomic rMgMg 3.891 4.273 0.382
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.429 0.342
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
C3H3NO Oxazole rCH 1.075 1.408 0.333
CH3CH2SH ethanethiol rCC 1.528 1.850 0.322
C4H8O2 Ethyl acetate rCO 1.203 1.517 0.314
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
AlP Aluminum monophosphide rAlP 2.400 2.113 -0.287
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
Ar2 Argon dimer rArAr 3.758 3.988 0.230
ClF3 Chlorine trifluoride rFCl 1.597 1.815 0.218
ClF3 Chlorine trifluoride rFCl 1.597 1.815 0.218
Be2 Beryllium diatomic rBeBe 2.460 2.643 0.183
GaP Gallium monophosphide rPGa 2.450 2.275 -0.175
GaP Gallium monophosphide rPGa 2.450 2.275 -0.175
GaP Gallium monophosphide rPGa 2.450 2.275 -0.175
GaP Gallium monophosphide rPGa 2.450 2.275 -0.175
GaP Gallium monophosphide rPGa 2.110 2.275 0.165
GaP Gallium monophosphide rPGa 2.110 2.275 0.165
GaP Gallium monophosphide rPGa 2.110 2.275 0.165
GaP Gallium monophosphide rPGa 2.110 2.275 0.165
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
AlP Aluminum monophosphide rAlP 2.260 2.113 -0.147
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.747 0.144
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
Na2 Sodium diatomic rNaNa 3.079 3.197 0.118
ClF3 Chlorine trifluoride rFCl 1.697 1.815 0.118
ClF3 Chlorine trifluoride rFCl 1.697 1.815 0.118
BeO beryllium oxide rBeO 1.331 1.447 0.116
ScO Scandium monoxide rOSc 1.668 1.783 0.115
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.827 0.114
FNO2 Nitryl fluoride rNF 1.467 1.578 0.111
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
C2 Carbon diatomic rCC 1.243 1.346 0.103
AsN Arsenic mononitride rNAs 1.618 1.715 0.096
F2SO Thionyl Fluoride rFS 1.585 1.681 0.096
SO2 Sulfur dioxide rSO 1.432 1.523 0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.545 0.088
VO Vanadium monoxide rVO 1.589 1.503 -0.086
PO Phosphorus monoxide rPO 1.476 1.561 0.085
C3H3NO Oxazole rCN 1.395 1.312 -0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.778 0.081
AlCl Aluminum monochloride rAlCl 2.130 2.211 0.081
B2 Boron diatomic rBB 1.590 1.667 0.077
SiF silicon monofluoride rSiF 1.604 1.680 0.075
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.614 0.075
SiP Silicon monophosphide rSiP 2.078 2.150 0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.598 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.637 0.072
AlC Aluminum carbide rCAl 1.955 2.027 0.072
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
Cl2 Chlorine diatomic rClCl 1.988 2.059 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
NaF sodium fluoride rNaF 1.926 1.996 0.070
SF Monosulfur monofluoride rSF 1.599 1.669 0.070
PS phosphorus sulfide rPS 1.900 1.968 0.068
SCl sulfur monochloride rSCl 1.975 2.043 0.068
SCl sulfur monochloride rSCl 1.975 2.043 0.068
NaS Sodium sulfide rNaS 2.489 2.557 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
NaCl Sodium Chloride rNaCl 2.361 2.428 0.067
LiCl lithium chloride rLiCl 2.021 2.087 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
F2SO Thionyl Fluoride rOS 1.413 1.478 0.065
LiS Lithium monosulfide rLiS 2.150 2.215 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.095 0.065
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.660 0.064
GaCl Gallium monochloride rClGa 2.202 2.265 0.063
GaAs Gallium arsenide rGaAs 2.530 2.593 0.063
H2S2 Disulfane rSS 2.056 2.119 0.062
ScF Scandium monofluoride rFSc 1.788 1.850 0.062
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.466 0.061
P2 Phosphorus diatomic rPP 1.893 1.953 0.060
C3 carbon trimer rCC 1.277 1.335 0.058
C3 carbon trimer rCC 1.277 1.335 0.058
SiH2Cl2 dichlorosilane rSiCl 2.033 2.090 0.057
SF5Cl sulfur chloropentafluoride rFS 1.576 1.632 0.056
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.464 0.055
C2 Carbon diatomic rCC 1.243 1.297 0.055
NS Mononitrogen monosulfide rNS 1.497 1.552 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
HCNO fulminic acid rHC 1.027 1.081 0.054
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
Si2 Silicon diatomic rSiSi 2.246 2.297 0.051
119 molecules.