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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.885 0.995
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.510 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
Ar2 Argon dimer rArAr 3.758 4.132 0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
Ne2 Neon dimer rNeNe 3.100 2.746 -0.354
C3H3NO Oxazole rCH 1.075 1.405 0.330
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
AlP Aluminum monophosphide rAlP 2.400 2.133 -0.267
ClF3 Chlorine trifluoride rFCl 1.597 1.806 0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.806 0.210
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
AlP Aluminum monophosphide rAlP 2.400 2.261 -0.139
AlP Aluminum monophosphide rAlP 2.400 2.261 -0.139
AlP Aluminum monophosphide rAlP 2.400 2.261 -0.139
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.107 -0.133
Na2 Sodium diatomic rNaNa 3.079 3.211 0.133
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
AlP Aluminum monophosphide rAlP 2.260 2.133 -0.127
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
ONNO NO dimer rNN 2.236 2.355 0.118
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.713 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.806 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.806 0.110
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
C2 Carbon diatomic rCC 1.243 1.339 0.097
CO Carbon monoxide rCO 1.128 1.222 0.094
C12H8 biphenylene rCC 1.432 1.523 0.091
C3H3NO Oxazole rCN 1.395 1.306 -0.090
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
AlP Aluminum monophosphide rAlP 2.220 2.133 -0.087
C12H8 biphenylene rCC 1.524 1.438 -0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
HClO4 perchloric acid rOCl 1.641 1.722 0.081
CH3OCl methyl hypochlorite rOCl 1.674 1.753 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.076
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.076
SO2F2 Sulfuryl fluoride rFS 1.530 1.604 0.074
BrO Bromine monoxide rOBr 1.718 1.792 0.074
SiF+ silicon monofluoride cation rFSi 1.527 1.599 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
HClO4 perchloric acid rOCl 1.404 1.473 0.069
B2 Boron diatomic rBB 1.590 1.657 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
ClF Chlorine monofluoride rFCl 1.628 1.694 0.066
NaLi lithium sodium rLiNa 2.889 2.955 0.066
F2SO Thionyl Fluoride rFS 1.585 1.650 0.065
SiF silicon monofluoride rSiF 1.604 1.668 0.064
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.602 0.063
SCl sulfur monochloride rSCl 1.975 2.038 0.063
SCl sulfur monochloride rSCl 1.975 2.038 0.062
BrNO Nitrosyl bromide rNBr 2.140 2.201 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
AlN Aluminum nitride rNAl 1.786 1.845 0.059
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.464 0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
AlF Aluminum monofluoride rAlF 1.654 1.711 0.057
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
HN3 hydrogen azide rNH 0.975 1.029 0.054
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.767 0.054
SO2 Sulfur dioxide rSO 1.432 1.486 0.053
HCNO fulminic acid rHC 1.027 1.080 0.053
H2S2 Disulfane rSS 2.056 2.109 0.053
H2S2 Disulfane rSS 2.056 2.109 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
Al2 Aluminum diatomic rAlAl 2.701 2.752 0.051
Al2 Aluminum diatomic rAlAl 2.701 2.752 0.051
HOBr Hypobromous acid rBrO 1.834 1.884 0.050
AlCl Aluminum monochloride rAlCl 2.130 2.180 0.050
GaAs Gallium arsenide rGaAs 2.530 2.580 0.050
122 molecules.