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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 MP4/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.394 1.934
Mg2 Magnesium diatomic rMgMg 3.891 5.053 1.162
CH3CH2SH ethanethiol rCH 1.095 1.926 0.831
Al2 Aluminum diatomic rAlAl 2.701 3.310 0.609
Ne2 Neon dimer rNeNe 3.100 2.507 -0.593
NS+ nitrogen sulfide cation rNS 1.440 2.021 0.581
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.561 0.470
NO+ nitric oxide cation rNO 1.066 1.533 0.468
CH3CH2SH ethanethiol rCH 1.089 1.545 0.456
CH3CH2SH ethanethiol rCH 1.092 1.545 0.453
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.554 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.553 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.516 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
ClF3 Chlorine trifluoride rFCl 1.597 1.996 0.400
ClF3 Chlorine trifluoride rFCl 1.597 1.996 0.400
CH3CH2SH ethanethiol rCC 1.528 1.926 0.398
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.471 0.384
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.408 0.378
C3H3NO Oxazole rCH 1.075 1.451 0.376
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.408 0.368
Cl2+ chlorine diatomic cation rClCl 1.892 2.243 0.351
Ar2 Argon dimer rArAr 3.758 4.094 0.336
C4H8O2 Ethyl acetate rCO 1.203 1.529 0.326
S2Cl2 Disulfur dichloride rSS 1.931 2.256 0.325
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.549 0.324
S2+ sulfur dimer cation rSS 1.825 2.149 0.324
K2 Potassium dimer rKK 3.905 4.218 0.312
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
ClF3 Chlorine trifluoride rFCl 1.697 1.996 0.300
ClF3 Chlorine trifluoride rFCl 1.697 1.996 0.300
Cl2 Chlorine diatomic rClCl 1.988 2.285 0.297
SCl2 Sulfur dichloride rSCl 2.014 2.305 0.291
SCl2 Sulfur dichloride rSCl 2.014 2.305 0.291
S2 Sulfur diatomic rSS 1.889 2.179 0.290
I2 Iodine diatomic rII 2.665 2.948 0.283
H2S2 Disulfane rSS 2.056 2.337 0.281
CH3CH2SH ethanethiol rCS 1.820 1.545 -0.275
BeO beryllium oxide rBeO 1.331 1.606 0.275
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.311 0.273
S2Cl2 Disulfur dichloride rSCl 2.057 2.329 0.272
NO3 Nitrogen trioxide rNO 1.238 1.506 0.268
CaCl calcium monochloride rClCa 2.437 2.703 0.267
CaF Calcium monofluoride rFCa 1.967 2.230 0.263
S8 Octasulfur rSS 2.059 2.322 0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.535 -0.261
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.537 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.142 -0.258
AlP Aluminum monophosphide rAlP 2.400 2.142 -0.258
AlP Aluminum monophosphide rAlP 2.400 2.142 -0.258
BrCl Bromine monochloride rClBr 2.136 2.394 0.258
IBr Iodine monobromide rBrI 2.469 2.717 0.248
GaP Gallium monophosphide rPGa 2.110 2.356 0.246
GaP Gallium monophosphide rPGa 2.110 2.356 0.246
GaP Gallium monophosphide rPGa 2.110 2.356 0.246
GaP Gallium monophosphide rPGa 2.110 2.356 0.246
ICl Iodine monochloride rClI 2.321 2.564 0.243
PCl phosphorus chloride rPCl 2.018 2.259 0.241
Se2 Selenium diatomic rSeSe 2.166 2.401 0.235
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.234
Br2 Bromine diatomic rBrBr 2.281 2.514 0.233
ClF3 Chlorine trifluoride rFCl 1.597 1.825 0.229
ClF3 Chlorine trifluoride rFCl 1.597 1.825 0.229
As4 Arsenic tetramer rAsAs 2.435 2.662 0.227
ClF3 Chlorine trifluoride rFCl 1.697 1.923 0.226
ClF3 Chlorine trifluoride rFCl 1.697 1.923 0.226
CCl2 dichloromethylene rCCl 1.711 1.936 0.224
SCl sulfur monochloride rSCl 1.975 2.195 0.220
LiK Lithium Potassium rLiK 3.270 3.490 0.220
SCl sulfur monochloride rSCl 1.975 2.195 0.220
KCl Potassium Chloride rKCl 2.667 2.882 0.215
SO Sulfur monoxide rSO 1.481 1.691 0.210
SO Sulfur monoxide rSO 1.481 1.691 0.210
P2+ phosphorus dimer cation rPP 1.986 2.195 0.209
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
NCl nitrogen monochloride rNCl 1.611 1.815 0.204
O2 Oxygen diatomic rOO 1.208 1.411 0.204
CaH Calcium monohydride rHCa 2.003 2.204 0.202
CaH Calcium monohydride rHCa 2.003 2.204 0.201
KBr Potassium Bromide rKBr 2.821 3.021 0.200
BrNO Nitrosyl bromide rNBr 2.140 2.338 0.198
Se2 Selenium diatomic rSeSe 2.166 2.364 0.198
Se2 Selenium diatomic rSeSe 2.166 2.364 0.198
CH3OCl methyl hypochlorite rOCl 1.674 1.871 0.197
SeS Selenium monosulfide rSSe 2.037 2.234 0.197
SO Sulfur monoxide rOS 1.500 1.691 0.191
SO Sulfur monoxide rOS 1.500 1.691 0.191
CHF2Cl difluorochloromethane rCCl 1.747 1.935 0.188
ClCOClCO Oxalyl chloride rCCl 1.744 1.929 0.185
NCl nitrogen monochloride rNCl 1.611 1.795 0.185
AsCl3 Arsenous trichloride rClAs 2.166 2.343 0.178
CHFClBr fluorochlorobromomethane rCCl 1.745 1.921 0.176
CH2FCl fluorochloromethane rCCl 1.762 1.937 0.175
Si2 Silicon diatomic rSiSi 2.246 2.419 0.173
AsN Arsenic mononitride rNAs 1.618 1.789 0.170
SiP Silicon monophosphide rSiP 2.078 2.243 0.166
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
KH Potassium hydride rHK 2.243 2.403 0.161
CSe Carbon monoselenide rCSe 1.676 1.837 0.160
P2 Phosphorus diatomic rPP 1.893 2.052 0.159
SO2F2 Sulfuryl fluoride rFS 1.530 1.688 0.158
PO- phosphorus monoxide anion rOP 1.540 1.695 0.155
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
O2 Oxygen diatomic rOO 1.208 1.362 0.154
C5H8O Cyclopentanone rCH 1.095 1.249 0.154
F2SO Thionyl Fluoride rFS 1.585 1.737 0.152
GaAs Gallium arsenide rGaAs 2.530 2.680 0.150
CH2Cl chloromethyl radical rCCl 1.691 1.840 0.149
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO Sulfur monoxide rSO 1.481 1.629 0.148
SO2F2 Sulfuryl fluoride rOS 1.405 1.552 0.147
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
As2 Arsenic diatomic rAsAs 2.103 2.248 0.145
KF Potassium Fluoride rKF 2.171 2.316 0.145
F2+ flourine diatomic cation rFF 1.322 1.465 0.143
NO- nitric oxide anion rNO 1.258 1.401 0.143
CS carbon monosulfide rCS 1.535 1.676 0.141
F2SO Thionyl Fluoride rOS 1.413 1.553 0.140
CH2Cl chloromethyl radical rCCl 1.691 1.830 0.139
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.546 0.139
GaAs Gallium arsenide rGaAs 2.530 2.669 0.139
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.865 0.137
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.912 0.136
SeO Selenium monoxide rSeO 1.639 1.774 0.135
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.869 0.134
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.673 0.134
C2Cl2 dichloroacetylene rCCl 1.612 1.744 0.133
SO Sulfur monoxide rOS 1.500 1.629 0.129
SO Sulfur monoxide rOS 1.500 1.629 0.129
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
SF4 Sulfur tetrafluoride rSF 1.545 1.672 0.127
FNO2 Nitryl fluoride rNF 1.467 1.593 0.126
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.915 0.125
BBr Boron monobromide rBBr 1.888 2.012 0.124
NS Mononitrogen monosulfide rNS 1.497 1.620 0.123
CaOH Calcium monohydroxide rOCa 1.976 2.098 0.122
PF+ phosphorus monofluoride cation rFP 1.500 1.621 0.121
SeO2 Selenium dioxide rSeO 1.607 1.727 0.120
O2- oxygen diatomic anion rOO 1.350 1.470 0.120
O2- oxygen diatomic anion rOO 1.350 1.470 0.120
CH2BrF Methane, bromofluoro- rCBr 1.915 2.035 0.120
C12H8 biphenylene rCC 1.432 1.552 0.120
GeCl2 Germanium dichloride rClGe 2.186 2.306 0.120
GaCl Gallium monochloride rClGa 2.202 2.321 0.119
SF2 sulfur difluoride rSF 1.587 1.706 0.118
NO Nitric oxide rNO 1.154 1.272 0.118
AlP Aluminum monophosphide rAlP 2.260 2.142 -0.118
AlP Aluminum monophosphide rAlP 2.260 2.142 -0.118
AlP Aluminum monophosphide rAlP 2.260 2.142 -0.118
TiCl Titanium Monochloride rClTi 2.265 2.381 0.116
GaP Gallium monophosphide rPGa 2.240 2.356 0.116
GaP Gallium monophosphide rPGa 2.240 2.356 0.116
GaP Gallium monophosphide rPGa 2.240 2.356 0.116
GaP Gallium monophosphide rPGa 2.240 2.356 0.116
NO2 Nitrogen dioxide rNO 1.193 1.309 0.116
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
CH3ONO Methyl nitrite rNO 1.398 1.512 0.114
BrF3 Bromine trifluoride rFBr 1.721 1.835 0.114
CH2O2 Dioxirane rOO 1.516 1.629 0.113
HCCCl Chloroacetylene rCCl 1.637 1.749 0.113
CuF Copper monofluoride rCuF 1.745 1.632 -0.113
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
NaLi lithium sodium rLiNa 2.889 3.001 0.112
CH3OCl methyl hypochlorite rCO 1.389 1.500 0.111
HNO2 Nitrous acid rNO 1.442 1.552 0.110
CH3CHNOH Acetaldoxime rNO 1.408 1.517 0.109
TiH Titanium monohydride rHTi 1.785 1.893 0.108
CH3CHNOH Acetaldoxime rNO 1.408 1.516 0.108
CH3SH Methanethiol rCS 1.818 1.926 0.108
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.814 0.108
BrF5 bromine pentafluoride rFBr 1.689 1.796 0.107
SF Monosulfur monofluoride rSF 1.599 1.706 0.107
CH3CH2SH ethanethiol rCS 1.820 1.926 0.106
GaP Gallium monophosphide rPGa 2.250 2.356 0.106
GaP Gallium monophosphide rPGa 2.250 2.356 0.106
GaP Gallium monophosphide rPGa 2.250 2.356 0.106
GaP Gallium monophosphide rPGa 2.250 2.356 0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.563 0.106
NaK Sodium Potassium rNaK 3.589 3.695 0.106
C2 Carbon diatomic rCC 1.243 1.348 0.105
C2 Carbon diatomic rCC 1.243 1.348 0.105
SF5Cl sulfur chloropentafluoride rFS 1.576 1.680 0.104
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
CH2NOH formaldoxime rN-O 1.408 1.512 0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
AlP Aluminum monophosphide rAlP 2.220 2.322 0.102
AlP Aluminum monophosphide rAlP 2.220 2.322 0.102
AlP Aluminum monophosphide rAlP 2.220 2.322 0.102
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
OH- hydroxide anion rOH 0.964 1.066 0.102
OH- hydroxide anion rOH 0.964 1.066 0.102
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
LiCl lithium chloride rLiCl 2.021 2.122 0.101
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.696 0.100
NO- nitric oxide anion rNO 1.258 1.357 0.099
HCS+ Thioformyl cation rCS 1.478 1.578 0.099
SF6 Sulfur Hexafluoride rSF 1.561 1.660 0.099
ScO Scandium monoxide rOSc 1.668 1.766 0.098
N2O Nitrous oxide rNN 1.128 1.226 0.098
CH2O2 Dioxirane rCO 1.388 1.485 0.097
BrO Bromine monoxide rOBr 1.718 1.814 0.097
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.450 2.356 -0.094
GaP Gallium monophosphide rPGa 2.450 2.356 -0.094
GaP Gallium monophosphide rPGa 2.450 2.356 -0.094
GaP Gallium monophosphide rPGa 2.450 2.356 -0.094
BrF Bromine monofluoride rFBr 1.759 1.851 0.093
VO Vanadium monoxide rVO 1.589 1.497 -0.092
NaS Sodium sulfide rNaS 2.489 2.581 0.092
Li2O dilithium oxide rLiO 1.606 1.697 0.091
NF nitrogen fluoride rNF 1.317 1.408 0.091
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
SiF+ silicon monofluoride cation rFSi 1.527 1.617 0.091
SiF+ silicon monofluoride cation rFSi 1.527 1.617 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
FNO2 Nitryl fluoride rNO 1.180 1.270 0.090
BrNO Nitrosyl bromide rNO 1.146 1.236 0.090
AlN Aluminum nitride rNAl 1.786 1.876 0.090
AlN Aluminum nitride rNAl 1.786 1.876 0.090
IF Iodine monofluoride rFI 1.910 1.999 0.089
AlC Aluminum carbide rCAl 1.955 2.044 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.089
PF phosphorus monofluoride rFP 1.593 1.681 0.089
HNO2 Nitrous acid rNO 1.169 1.257 0.088
CH3Br methyl bromide rCBr 1.934 2.022 0.088
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
CF3Br Bromotrifluoromethane rCBr 1.923 2.010 0.087
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
AlN Aluminum nitride rNAl 1.786 1.702 -0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
CHBr3 bromoform rCBr 1.924 2.008 0.084
CH2Br2 dibromomethane rCBr 1.925 2.009 0.084
MgCl2 Magnesium dichloride rMgCl 2.180 2.264 0.084
SF4 Sulfur tetrafluoride rSF 1.646 1.729 0.083
NaBr Sodium Bromide rNaBr 2.502 2.584 0.082
CO Carbon monoxide rCO 1.128 1.209 0.081
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.295 0.080
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
BrF3 Bromine trifluoride rFBr 1.810 1.890 0.080
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
C3H3NO Oxazole rCN 1.395 1.317 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.142 -0.078
AlP Aluminum monophosphide rAlP 2.220 2.142 -0.078
AlP Aluminum monophosphide rAlP 2.220 2.142 -0.078
AlP Aluminum monophosphide rAlP 2.400 2.322 -0.078
AlP Aluminum monophosphide rAlP 2.400 2.322 -0.078
AlP Aluminum monophosphide rAlP 2.400 2.322 -0.078
F2 Fluorine diatomic rFF 1.412 1.489 0.077
H2CS Thioformaldehyde rCS 1.611 1.688 0.077
C3H3NO Oxazole rCO 1.357 1.434 0.077
NaCl Sodium Chloride rNaCl 2.361 2.436 0.076
C2H3Br vinyl bromide rCBr 1.884 1.960 0.076
SeO Selenium monoxide rSeO 1.639 1.715 0.075
CHFClBr fluorochlorobromomethane rCBr 1.928 2.003 0.075
C2H5Br Ethyl bromide rCBr 1.950 2.025 0.075
SiC silicon monocarbide rCSi 1.722 1.797 0.075
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.290 0.075
LiBr Lithium Bromide rLiBr 2.170 2.245 0.075
CuCl Copper monochloride rCuCl 2.051 2.125 0.074
Cu2 Copper dimer rCuCu 2.220 2.146 -0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
NaH sodium hydride rNaH 1.887 1.958 0.072
NaH sodium hydride rNaH 1.887 1.958 0.072
C12H8 biphenylene rCC 1.524 1.453 -0.071
LiH Lithium Hydride rLiH 1.595 1.665 0.070
LiH Lithium Hydride rLiH 1.595 1.665 0.070
CF2 Difluoromethylene rCF 1.297 1.367 0.070
ZnS Zinc sulfide rSZn 2.046 2.116 0.070
FCO Carbonyl fluoride rCF 1.326 1.395 0.069
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.937 0.069
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.498 0.068
N2H2 trans-diazine rNN 1.252 1.320 0.068
N2H2 trans-diazine rNN 1.252 1.320 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
BrCN Cyanogen bromide rCBr 1.789 1.857 0.068
BrF5 bromine pentafluoride rFBr 1.774 1.842 0.068
CSe2 Carbon diselenide rCSe 1.692 1.760 0.067
CF2 Difluoromethylene rCF 1.297 1.363 0.065
MgH+ magnesium monohydride cation rHMg 1.652 1.717 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
HN3 hydrogen azide rNH 0.975 1.039 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
AlH aluminum monohydride rAlH 1.648 1.710 0.063
N2O Nitrous oxide rNO 1.184 1.247 0.063
SiF silicon monofluoride rSiF 1.604 1.667 0.062
AlP Aluminum monophosphide rAlP 2.260 2.322 0.062
AlP Aluminum monophosphide rAlP 2.260 2.322 0.062
AlP Aluminum monophosphide rAlP 2.260 2.322 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
AlH+ aluminum monohydride cation rHAl 1.602 1.664 0.062
GaH Gallium monohydride rHGa 1.663 1.725 0.062
Si(CH3)4 tetramethylsilane rSiC 1.875 1.937 0.062
CH3ONO Methyl nitrite rCO 1.437 1.498 0.061
HCNO fulminic acid rNO 1.199 1.259 0.060
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
CH2PH H2CPH rCP 1.673 1.733 0.060
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
BH3NH3 borane ammonia rBN 1.645 1.705 0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
CH3SeCH3 dimethylselenide rCSe 1.943 2.001 0.058
MgH magnesium monohydride rMgH 1.730 1.787 0.057
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.463 0.057
BBr3 Boron tribromide rBBr 1.893 1.950 0.057
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.183 -0.057
BF Boron monofluoride rBF 1.267 1.322 0.055
GaF Gallium monofluoride rFGa 1.774 1.720 -0.054
HFCO formyl fluoride rCF 1.338 1.392 0.054
CH3CH2O Ethoxy radical rCC 1.521 1.467 -0.054
PH phosphorus monohydride rHP 1.418 1.470 0.052
HN3 hydrogen azide rNN 1.133 1.185 0.052
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.387 0.052
CaOH Calcium monohydroxide rHO 0.930 0.982 0.052
C2F6 hexafluoroethane rCF 1.320 1.372 0.052
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
CH3SH Methanethiol rSH 1.329 1.380 0.051
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
PH phosphorus monohydride rHP 1.420 1.470 0.050
C3 carbon trimer rCC 1.277 1.327 0.050
348 molecules.