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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 MP2/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.351 -107.149
Be2 Beryllium diatomic rBeBe 2.460 4.167 1.707
Mg2 Magnesium diatomic rMgMg 3.891 2.598 -1.293
Mg2 Magnesium diatomic rMgMg 3.891 2.598 -1.293
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.577 0.974
CH3CH2SH ethanethiol rCH 1.095 1.914 0.819
CH3CH2SH ethanethiol rCH 1.095 1.911 0.816
Ar2 Argon dimer rArAr 3.758 4.445 0.687
Be2 Beryllium diatomic rBeBe 2.460 1.819 -0.641
ClOF3 Chlorine trifluoride oxide rFCl 1.713 2.279 0.566
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
Al2 Aluminum diatomic rAlAl 2.701 3.198 0.497
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.553 0.462
ClFO3 Perchloryl fluoride rFCl 1.598 2.054 0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.089 1.535 0.446
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
CH3CH2SH ethanethiol rCH 1.092 1.535 0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
Be2 Beryllium diatomic rBeBe 2.460 2.044 -0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.508 0.397
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.427 0.387
SOCl2 thionyl chloride rSCl 2.076 2.462 0.386
CH3CH2SH ethanethiol rCC 1.528 1.914 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
CH3CH2SH ethanethiol rCC 1.528 1.911 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.467 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C4H8O2 1,3-Dioxane rCH 1.095 1.458 0.363
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.432 0.356
S2+ sulfur dimer cation rSS 1.825 2.179 0.354
C3H3NO Oxazole rCH 1.075 1.429 0.354
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
HClO4 perchloric acid rOCl 1.641 1.976 0.335
Cl2+ chlorine diatomic cation rClCl 1.892 2.209 0.318
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
ClF3 Chlorine trifluoride rFCl 1.597 1.909 0.313
ClF3 Chlorine trifluoride rFCl 1.597 1.909 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.325 0.294
K2 Potassium dimer rKK 3.905 4.199 0.294
AlP Aluminum monophosphide rAlP 2.400 2.112 -0.288
AlP Aluminum monophosphide rAlP 2.400 2.112 -0.288
AlP Aluminum monophosphide rAlP 2.400 2.112 -0.288
FNO3 Fluorine nitrate rNO 1.507 1.795 0.288
CH3CH2SH ethanethiol rCS 1.820 1.535 -0.285
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
SO Sulfur monoxide rSO 1.481 1.761 0.280
SO Sulfur monoxide rSO 1.481 1.761 0.280
S2 Sulfur diatomic rSS 1.889 2.168 0.279
CaCl calcium monochloride rClCa 2.437 2.712 0.275
FO2 Dioxygen monofluoride rFO 1.649 1.382 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.530 -0.266
S2Cl2 Disulfur dichloride rSS 1.931 2.197 0.266
N2O3 Dinitrogen trioxide rNN 1.864 2.130 0.266
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.530 -0.266
SO Sulfur monoxide rOS 1.500 1.761 0.261
SO Sulfur monoxide rOS 1.500 1.761 0.261
P4 Phosphorus tetramer rPP 2.210 2.470 0.260
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClS2 Sulfur chloride rSCl 2.071 2.328 0.257
HClO4 perchloric acid rOCl 1.404 1.647 0.243
Cl2 Chlorine diatomic rClCl 1.988 2.229 0.241
ClNO2 Nitryl chloride rNCl 1.840 2.081 0.241
Cl2 Chlorine diatomic rClCl 1.988 2.229 0.241
Cl3PO Phosphoryl chloride rPCl 1.989 2.227 0.238
SCl2 Sulfur dichloride rSCl 2.014 2.251 0.237
SCl2 Sulfur dichloride rSCl 2.014 2.251 0.237
S2 Sulfur diatomic rSS 1.889 2.126 0.237
S2 Sulfur diatomic rSS 1.889 2.126 0.237
SO2F2 Sulfuryl fluoride rFS 1.530 1.766 0.236
OClO Chlorine dioxide rClO 1.470 1.705 0.235
OClO Chlorine dioxide rClO 1.470 1.705 0.235
P2+ phosphorus dimer cation rPP 1.986 2.217 0.231
LiK Lithium Potassium rLiK 3.270 3.501 0.231
SSO Disulfur monoxide rSS 1.884 2.115 0.230
PCl5 Phosphorus pentachloride rPCl 2.124 2.353 0.229
ClNO Nitrosyl chloride rNCl 1.975 2.204 0.229
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.266 0.228
H2SO4 Sulfuric acid rSO 1.574 1.801 0.227
NO3 Nitrogen trioxide rNO 1.238 1.464 0.226
H2S2 Disulfane rSS 2.056 2.281 0.225
H2S2 Disulfane rSS 2.056 2.281 0.225
S2Cl2 Disulfur dichloride rSCl 2.057 2.282 0.225
ClFO3 Perchloryl fluoride rClO 1.400 1.624 0.224
PCl5 Phosphorus pentachloride rPCl 2.020 2.241 0.221
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.760 0.221
HClO4 perchloric acid rOCl 1.414 1.633 0.219
BrCl Bromine monochloride rClBr 2.136 2.354 0.218
Se2 Selenium diatomic rSeSe 2.166 2.382 0.216
S8 Octasulfur rSS 2.059 2.275 0.216
ClS2 Sulfur chloride rSS 1.906 2.121 0.215
ClF3 Chlorine trifluoride rFCl 1.697 1.909 0.213
ClF3 Chlorine trifluoride rFCl 1.697 1.909 0.213
PCl phosphorus chloride rPCl 2.018 2.230 0.212
ClF3 Chlorine trifluoride rFCl 1.697 1.908 0.211
ClF3 Chlorine trifluoride rFCl 1.697 1.908 0.211
PCl3 Phosphorus trichloride rPCl 2.043 2.253 0.210
F2SO Thionyl Fluoride rFS 1.585 1.795 0.210
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
SeO Selenium monoxide rSeO 1.639 1.847 0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.632 0.201
SO2 Sulfur dioxide rSO 1.432 1.633 0.201
Br2 Bromine diatomic rBrBr 2.281 2.481 0.200
SSO Disulfur monoxide rSO 1.456 1.656 0.200
SiCl Clorosilylidyne rSiCl 2.061 2.257 0.196
PCl phosphorus chloride rPCl 2.018 2.213 0.195
KCl Potassium Chloride rKCl 2.667 2.862 0.195
SO3 Sulfur trioxide rSO 1.418 1.612 0.194
ClF3 Chlorine trifluoride rFCl 1.597 1.791 0.194
ClF3 Chlorine trifluoride rFCl 1.597 1.791 0.194
As4 Arsenic tetramer rAsAs 2.435 2.629 0.194
NS+ nitrogen sulfide cation rNS 1.440 1.634 0.194
SF4 Sulfur tetrafluoride rSF 1.545 1.737 0.192
BrF5 bromine pentafluoride rFBr 1.689 1.881 0.192
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.677 0.192
Cl2O Dichlorine monoxide rClO 1.696 1.887 0.191
B2 Boron diatomic rBB 1.590 1.401 -0.189
SeS Selenium monosulfide rSSe 2.037 2.225 0.188
N2O4 Dinitrogen tetroxide rNN 1.782 1.970 0.188
CH3OCl methyl hypochlorite rOCl 1.674 1.862 0.188
SCl sulfur monochloride rSCl 1.975 2.161 0.186
SCl sulfur monochloride rSCl 1.975 2.161 0.186
SCl sulfur monochloride rSCl 1.975 2.161 0.186
BrNO Nitrosyl bromide rNBr 2.140 2.324 0.184
P2 Phosphorus diatomic rPP 1.893 2.077 0.183
P2 Phosphorus diatomic rPP 1.893 2.077 0.183
CaH Calcium monohydride rHCa 2.003 2.182 0.180
CaH Calcium monohydride rHCa 2.003 2.182 0.180
SF6 Sulfur Hexafluoride rSF 1.561 1.740 0.179
SF5Cl sulfur chloropentafluoride rFS 1.576 1.754 0.178
AlCl Aluminum monochloride rAlCl 2.130 2.306 0.175
PS phosphorus sulfide rPS 1.900 2.075 0.175
PS phosphorus sulfide rPS 1.900 2.075 0.175
PO- phosphorus monoxide anion rOP 1.540 1.715 0.175
Se2 Selenium diatomic rSeSe 2.166 2.339 0.173
Se2 Selenium diatomic rSeSe 2.166 2.339 0.173
SiCl2 Dichlorosilylene rSiCl 2.076 2.249 0.173
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.768 0.172
FO2 Dioxygen monofluoride rOO 1.200 1.372 0.172
FO Oxygen monofluoride rFO 1.354 1.524 0.170
FO Oxygen monofluoride rFO 1.354 1.524 0.170
PBr3 Phosphorus tribromide rPBr 2.220 2.387 0.167
PN Phosphorus mononitride rPN 1.491 1.656 0.165
CCl carbon monochloride rCCl 1.649 1.814 0.165
CCl carbon monochloride rCCl 1.649 1.814 0.165
SiH3Cl chlorosilane rSiCl 2.051 2.215 0.164
HOCl hypochlorous acid rClO 1.691 1.855 0.164
H2SO4 Sulfuric acid rSO 1.422 1.586 0.164
PO Phosphorus monoxide rPO 1.476 1.639 0.163
C5H8O Cyclopentanone rCH 1.095 1.257 0.162
Cu2 Copper dimer rCuCu 2.220 2.058 -0.162
SO2F2 Sulfuryl fluoride rOS 1.405 1.566 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.186 0.160
SF2 sulfur difluoride rSF 1.587 1.747 0.160
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.565 0.160
SiHCl3 Trichlorosilane rSiCl 2.020 2.179 0.159
KBr Potassium Bromide rKBr 2.821 2.979 0.159
ClF Chlorine monofluoride rFCl 1.628 1.785 0.157
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
PF+ phosphorus monofluoride cation rFP 1.500 1.654 0.154
FNO2 Nitryl fluoride rNF 1.467 1.621 0.154
Si2 Silicon diatomic rSiSi 2.246 2.399 0.153
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.171 0.152
AsN Arsenic mononitride rNAs 1.618 1.771 0.152
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
F3PO Phosphoryl fluoride rFP 1.524 1.676 0.152
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
AsCl3 Arsenous trichloride rClAs 2.166 2.316 0.150
HPO HPO rPO 1.512 1.662 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.150
CCl2 dichloromethylene rCCl 1.711 1.860 0.149
GeCl Germanium monochloride rClGe 2.164 2.312 0.149
AlP Aluminum monophosphide rAlP 2.260 2.112 -0.148
AlP Aluminum monophosphide rAlP 2.260 2.112 -0.148
AlP Aluminum monophosphide rAlP 2.260 2.112 -0.148
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.556 0.147
CH3COCl Acetyl Chloride rCCl 1.798 1.944 0.146
PF5 Phosphorus pentafluoride rPF 1.534 1.677 0.143
P2H4 H2PPH2 rPP 2.219 2.361 0.142
PF3 Phosphorus trifluoride rFP 1.561 1.702 0.141
BrF3 Bromine trifluoride rFBr 1.721 1.862 0.141
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
SF4 Sulfur tetrafluoride rSF 1.646 1.786 0.140
PF phosphorus monofluoride rFP 1.593 1.732 0.140
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.921 0.140
SF Monosulfur monofluoride rSF 1.599 1.738 0.138
Li2 Lithium diatomic rLiLi 2.673 2.811 0.138
Li2 Lithium diatomic rLiLi 2.673 2.811 0.138
F2SO Thionyl Fluoride rOS 1.413 1.549 0.137
FNO Nitrosyl fluoride rNF 1.512 1.649 0.137
O2 Oxygen diatomic rOO 1.208 1.343 0.135
O2 Oxygen diatomic rOO 1.208 1.343 0.135
KH Potassium hydride rHK 2.243 2.378 0.135
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.938 0.135
SF Monosulfur monofluoride rSF 1.599 1.734 0.135
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.924 0.134
CH2O2 Dioxirane rOO 1.516 1.649 0.134
PF phosphorus monofluoride rFP 1.593 1.726 0.134
SiS silicon monosulfide rSiS 1.929 2.062 0.133
O2- oxygen diatomic anion rOO 1.350 1.483 0.133
O2- oxygen diatomic anion rOO 1.350 1.483 0.133
NS Mononitrogen monosulfide rNS 1.497 1.630 0.133
PO2 Phosphorus dioxide rPO 1.467 1.599 0.132
SO2Cl2 Sulfuryl chloride rSO 1.443 1.574 0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
BrF5 bromine pentafluoride rFBr 1.774 1.905 0.131
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
AlCl3 Aluminum trichloride rAlCl 2.060 2.188 0.128
C2H4S Thiirane rCS 1.815 1.942 0.127
CaOH Calcium monohydroxide rOCa 1.976 2.103 0.127
AlO Aluminum monoxide rAlO 1.618 1.744 0.126
AlO Aluminum monoxide rAlO 1.618 1.744 0.126
SiF+ silicon monofluoride cation rFSi 1.527 1.652 0.126
SiF+ silicon monofluoride cation rFSi 1.527 1.652 0.126
Al2 Aluminum diatomic rAlAl 2.701 2.576 -0.125
Al2 Aluminum diatomic rAlAl 2.701 2.576 -0.125
C2Cl2 dichloroacetylene rCCl 1.612 1.737 0.125
F3NO Nitrogen trifluoride oxide rNF 1.431 1.554 0.123
N2F2 (Z)-Difluorodiazene rNF 1.384 1.505 0.121
As2 Arsenic diatomic rAsAs 2.103 2.223 0.120
MgCl magnesium monochloride rMgCl 2.199 2.319 0.120
SiO Silicon monoxide rSiO 1.510 1.630 0.120
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.900 0.120
HOBr Hypobromous acid rBrO 1.834 1.953 0.119
HOBr Hypobromous acid rBrO 1.834 1.953 0.119
GaCl Gallium monochloride rClGa 2.202 2.321 0.119
PF5 Phosphorus pentafluoride rFP 1.577 1.696 0.119
AlN Aluminum nitride rNAl 1.786 1.905 0.119
AlN Aluminum nitride rNAl 1.786 1.905 0.119
SiF3 Silicon trifluoride radical rFSi 1.565 1.683 0.118
Cl3PO Phosphoryl chloride rPO 1.455 1.573 0.118
SOCl2 thionyl chloride rSO 1.443 1.561 0.118
BrF3 Bromine trifluoride rFBr 1.810 1.928 0.118
FNO3 Fluorine nitrate rFO 1.409 1.526 0.117
ClCOClCO Oxalyl chloride rCCl 1.744 1.861 0.117
GeCl2 Germanium dichloride rClGe 2.186 2.303 0.117
C6H5Cl chlorobenzene rCCl 1.725 1.841 0.116
F2O Difluorine monoxide rFO 1.405 1.521 0.116
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.929 0.116
SO+ sulfur monoxide cation rOS 1.424 1.540 0.116
SiF silicon monofluoride rSiF 1.604 1.720 0.116
SiF silicon monofluoride rSiF 1.604 1.720 0.116
F3PO Phosphoryl fluoride rPO 1.436 1.551 0.115
SiH3F monofluorosilane rSiF 1.595 1.710 0.115
BrF Bromine monofluoride rFBr 1.759 1.873 0.114
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.880 0.114
SiF2 Silicon difluoride rFSi 1.590 1.704 0.114
CCl2O Phosgene rCCl 1.737 1.849 0.112
CH3CH2Cl Ethyl chloride rCCl 1.789 1.901 0.112
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.525 0.111
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.532 0.111
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.532 0.111
H2O3 Hydrogen trioxide rOO 1.428 1.538 0.110
LiS Lithium monosulfide rLiS 2.150 2.259 0.109
LiCl lithium chloride rLiCl 2.021 2.130 0.109
LiCl lithium chloride rLiCl 2.021 2.130 0.109
SeO2 Selenium dioxide rSeO 1.607 1.716 0.109
CH2Cl chloromethyl radical rCCl 1.691 1.800 0.109
AlP Aluminum monophosphide rAlP 2.220 2.329 0.109
AlP Aluminum monophosphide rAlP 2.220 2.329 0.109
AlP Aluminum monophosphide rAlP 2.220 2.329 0.109
CHFClBr fluorochlorobromomethane rCCl 1.745 1.854 0.109
BC boron monocarbide rBC 1.491 1.383 -0.108
AlP Aluminum monophosphide rAlP 2.220 2.112 -0.108
AlP Aluminum monophosphide rAlP 2.220 2.112 -0.108
AlP Aluminum monophosphide rAlP 2.220 2.112 -0.108
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.818 0.108
Na2 Sodium diatomic rNaNa 3.079 3.187 0.108
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.875 0.108
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.901 0.107
BCl boron monochloride rBCl 1.719 1.826 0.107
SiP Silicon monophosphide rSiP 2.078 2.184 0.107
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.882 0.106
CH2CHCl Ethene, chloro- rCCl 1.726 1.832 0.106
CH2FCl fluorochloromethane rCCl 1.762 1.868 0.106
NaLi lithium sodium rLiNa 2.889 2.995 0.106
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.824 0.106
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.833 0.105
HNO2 Nitrous acid rNO 1.442 1.547 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.895 0.105
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.898 0.105
KF Potassium Fluoride rKF 2.171 2.276 0.105
C2 Carbon diatomic rCC 1.243 1.347 0.105
C2 Carbon diatomic rCC 1.243 1.347 0.105
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
HCCCl Chloroacetylene rCCl 1.637 1.740 0.103
C2H6O2S Dimethyl sulfone rCS 1.777 1.880 0.103
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.837 0.102
C12H8 biphenylene rCC 1.432 1.534 0.102
C3H6S Thietane rCS 1.847 1.949 0.102
C12H8 biphenylene rCC 1.432 1.533 0.101
CHF2Cl difluorochloromethane rCCl 1.747 1.848 0.101
C5H6S Thiophene, 3-methyl- rCS 1.714 1.815 0.101
ClCN chlorocyanogen rCCl 1.629 1.730 0.101
SiF4 Silicon tetrafluoride rSiF 1.554 1.655 0.101
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.900 0.101
C4H4S Thiophene rCS 1.714 1.815 0.101
ClO Monochlorine monoxide rClO 1.596 1.696 0.100
ClO Monochlorine monoxide rClO 1.596 1.696 0.100
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.897 0.099
C2H4O Ethylene oxide rCO 1.425 1.524 0.099
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.902 0.098
CH3Cl Methyl chloride rCCl 1.785 1.884 0.098
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.862 0.097
CHClCCl2 Trichloroethylene rCCl 1.720 1.817 0.097
FCO Carbonyl fluoride rCF 1.326 1.422 0.096
CH3OCl methyl hypochlorite rCO 1.389 1.485 0.096
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.915 0.096
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.886 0.096
CHCCH2CH3 1-Butyne rCC 1.457 1.552 0.095
CH3CHNOH Acetaldoxime rNO 1.408 1.503 0.095
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.894 0.095
CH3CHNOH Acetaldoxime rNO 1.408 1.503 0.095
CF2Cl2 difluorodichloromethane rCCl 1.744 1.839 0.095
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.812 0.095
Si2 Silicon diatomic rSiSi 2.246 2.152 -0.094
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.905 0.094
H2O2 Hydrogen peroxide rOO 1.475 1.569 0.094
CH3CH2SH ethanethiol rCS 1.820 1.914 0.094
CHClCCl2 Trichloroethylene rCCl 1.714 1.808 0.094
VO Vanadium monoxide rVO 1.589 1.496 -0.094
H2O2 Hydrogen peroxide rOO 1.475 1.568 0.093
C3H7SH 1-Propanethiol rCS 1.820 1.913 0.093
CHCl3 Chloroform rCCl 1.762 1.855 0.093
CCl4 Carbon tetrachloride rCCl 1.767 1.859 0.092
C3H6O Propylene oxide rCO 1.436 1.528 0.092
NaS Sodium sulfide rNaS 2.489 2.581 0.092
CH3COF Acetyl fluoride rCF 1.348 1.440 0.092
BeCl2 Beryllium chloride rBeCl 1.750 1.842 0.092
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.797 0.091
NaK Sodium Potassium rNaK 3.589 3.680 0.091
F2 Fluorine diatomic rFF 1.412 1.503 0.091
F2 Fluorine diatomic rFF 1.412 1.503 0.091
CH3CH2SH ethanethiol rCS 1.820 1.911 0.091
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.895 0.091
CH3SCH3 Dimethyl sulfide rCS 1.802 1.893 0.091
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.900 0.090
CH2Cl2 Methylene chloride rCCl 1.772 1.862 0.090
HNO3 Nitric acid rNO 1.406 1.496 0.090
CHClCCl2 Trichloroethylene rCCl 1.712 1.801 0.089
CH3NO3 Methyl nitrate rNO 1.402 1.491 0.089
CH2NOH formaldoxime rN-O 1.408 1.497 0.089
NaCl Sodium Chloride rNaCl 2.361 2.447 0.087
NaCl Sodium Chloride rNaCl 2.361 2.447 0.087
C2Cl4 Tetrachloroethylene rCCl 1.718 1.804 0.086
C4H8S Thiophene, tetrahydro- rCS 1.835 1.921 0.086
HOF Hypofluorous acid rFO 1.442 1.528 0.086
N2O Nitrous oxide rNN 1.128 1.214 0.086
N2O Nitrous oxide rNN 1.128 1.214 0.086
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.528 0.086
TiCl Titanium Monochloride rClTi 2.265 2.350 0.085
BrO Bromine monoxide rOBr 1.718 1.802 0.085
C3H3NO Isoxazole rNO 1.399 1.484 0.085
AlC Aluminum carbide rCAl 1.955 2.040 0.084
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.848 0.084
NO- nitric oxide anion rNO 1.258 1.342 0.084
LiCl- lithium chloride anion rLiCl 2.180 2.264 0.084
CH3ONO Methyl nitrite rNO 1.398 1.482 0.084
CF2 Difluoromethylene rCF 1.297 1.381 0.084
CF Fluoromethylidyne rCF 1.276 1.360 0.084
CH2O2 Dioxirane rCO 1.388 1.471 0.084
HCF Fluoromethylene rCF 1.305 1.388 0.083
CH3SH Methanethiol rCS 1.818 1.901 0.083
CH3SH Methanethiol rCS 1.818 1.901 0.083
CH2BrF Methane, bromofluoro- rCBr 1.915 1.998 0.083
HFCO formyl fluoride rCF 1.338 1.421 0.083
HNO Nitrosyl hydride rNO 1.209 1.292 0.083
MgCl2 Magnesium dichloride rMgCl 2.180 2.262 0.082
HCF Fluoromethylene rCF 1.305 1.387 0.082
SiC silicon monocarbide rCSi 1.722 1.803 0.081
SiC silicon monocarbide rCSi 1.722 1.803 0.081
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.484 0.081
CS carbon monosulfide rCS 1.535 1.615 0.081
MgS magnesium sulfide rMgS 2.143 2.222 0.080
GeF+ Germanium monofluoride cation rFGe 1.665 1.745 0.080
CF2 Difluoromethylene rCF 1.297 1.377 0.080
AlN Aluminum nitride rNAl 1.786 1.707 -0.080
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
O3 Ozone rOO 1.278 1.357 0.079
C4H5NO 3-Methylisoxazole rNO 1.403 1.481 0.078
C3F8 perfluoropropane rCF 1.330 1.408 0.078
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.485 0.078
N2O3 Dinitrogen trioxide rNO 1.142 1.220 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.430 0.077
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.828 0.076
AlF Aluminum monofluoride rAlF 1.654 1.730 0.076
NF nitrogen fluoride rNF 1.317 1.393 0.076
NF nitrogen fluoride rNF 1.317 1.393 0.076
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
CF2O Carbonic difluoride rCF 1.312 1.387 0.075
CH3CHS Thioacetaldehyde rCS 1.610 1.684 0.074
CH3Br methyl bromide rCBr 1.934 2.008 0.074
HCS+ Thioformyl cation rCS 1.478 1.552 0.074
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.923 0.074
FCN Cyanogen fluoride rCF 1.262 1.335 0.073
SeO Selenium monoxide rSeO 1.639 1.713 0.073
GaAs Gallium arsenide rGaAs 2.530 2.602 0.072
BF Boron monofluoride rBF 1.267 1.339 0.072
NO+ nitric oxide cation rNO 1.066 1.138 0.072
CO Carbon monoxide rCO 1.128 1.200 0.072
HCP HCP rCP 1.542 1.613 0.071
AlP Aluminum monophosphide rAlP 2.400 2.329 -0.071
AlP Aluminum monophosphide rAlP 2.400 2.329 -0.071
AlP Aluminum monophosphide rAlP 2.400 2.329 -0.071
BeCl beryllium monochloride rBeCl 1.797 1.868 0.071
BeCl beryllium monochloride rBeCl 1.797 1.868 0.071
CH2F2 Methane, difluoro- rCF 1.351 1.422 0.071
CH3F Methyl fluoride rCF 1.383 1.454 0.071
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
CH3F Methyl fluoride rCF 1.383 1.454 0.071
C2F6 hexafluoroethane rCF 1.320 1.391 0.071
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.490 0.070
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.405 0.070
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.398 0.070
GeF Germanium monofluoride rFGe 1.745 1.815 0.070
C3H3NO Oxazole rCN 1.395 1.326 -0.070
C2H5Br Ethyl bromide rCBr 1.950 2.019 0.069
BBr Boron monobromide rBBr 1.888 1.957 0.069
C2H4F2 1,2-difluoroethane rCF 1.390 1.459 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
H2CS Thioformaldehyde rCS 1.611 1.680 0.069
H2CS Thioformaldehyde rCS 1.611 1.680 0.069
AlP Aluminum monophosphide rAlP 2.260 2.329 0.069
AlP Aluminum monophosphide rAlP 2.260 2.329 0.069
AlP Aluminum monophosphide rAlP 2.260 2.329 0.069
C4N2 2-Butynedinitrile rCN 1.140 1.209 0.069
CH2CHF Ethene, fluoro- rCF 1.347 1.416 0.069
TiH Titanium monohydride rHTi 1.785 1.853 0.069
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.411 0.069
BeO beryllium oxide rBeO 1.331 1.399 0.069
BeO beryllium oxide rBeO 1.331 1.399 0.069
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.490 0.068
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.432 0.068
C4H6 1-Methylcyclopropene rCC 1.476 1.544 0.068
C3H8O2 Methane, dimethoxy- rCO 1.382 1.450 0.068
CH3PH2 Methyl phosphine rCP 1.858 1.926 0.068
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.498 0.068
C2H3Br vinyl bromide rCBr 1.884 1.952 0.068
C4H2O3 Maleic Anhydride rCO 1.386 1.454 0.068
NF nitrogen fluoride rNF 1.317 1.384 0.068
C6F6 hexafluorobenzene rCF 1.325 1.392 0.067
CuF Copper monofluoride rCuF 1.745 1.678 -0.067
AsF Arsenic monofluoride rFAs 1.736 1.803 0.067
AsF Arsenic monofluoride rFAs 1.736 1.803 0.067
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.407 0.067
CH3CH2O Ethoxy radical rCC 1.521 1.454 -0.067
OCS Carbonyl sulfide rCS 1.560 1.627 0.067
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.499 0.067
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.410 0.066
HCCF Fluoroacetylene rCF 1.279 1.345 0.066
C2H4F2 1,2-difluoroethane rCF 1.390 1.456 0.066
C2H5F fluoroethane rCF 1.398 1.464 0.066
CF3COOH trifluoroacetic acid rCF 1.325 1.391 0.066
CH2Br2 dibromomethane rCBr 1.925 1.991 0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
C4H8O Furan, tetrahydro- rCO 1.428 1.493 0.065
C4H10O Propane, 2-methoxy- rCO 1.422 1.487 0.065
CF4 Carbon tetrafluoride rCF 1.315 1.380 0.065
CH3ONO Methyl nitrite rNO 1.182 1.247 0.065
CS2 Carbon disulfide rCS 1.554 1.618 0.064
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 0.064
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 0.064
GaO Gallium monoxide rOGa 1.743 1.807 0.064
CHF3 Methane, trifluoro- rCF 1.332 1.396 0.064
CHBr3 bromoform rCBr 1.924 1.988 0.064
C4H10O Methyl propyl ether rCO 1.408 1.472 0.064
C3O2 Carbon suboxide rCO 1.146 1.210 0.064
Si2H6 disilane rSiSi 2.320 2.384 0.064
LiO lithium oxide rLiO 1.688 1.625 -0.063
LiO lithium oxide rLiO 1.688 1.625 -0.063
CF3Br Bromotrifluoromethane rCF 1.327 1.390 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.386 0.063
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.286 0.063
CF2CCl2 difluorodichloroethylene rCF 1.315 1.378 0.063
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.931 0.063
C4H5NO 3-Methylisoxazole rCO 1.342 1.404 0.062
C6H5F Fluorobenzene rCF 1.354 1.416 0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
N2O3 Dinitrogen trioxide rNO 1.202 1.264 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
C6H5NO2 Nitrobenzene rNO 1.223 1.285 0.062
CH3SiH3 methyl silane rSiC 1.869 1.930 0.062
C2HF3 Trifluoroethylene rCF 1.342 1.403 0.061
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.386 0.061
BeF Beryllium monofluoride rBeF 1.361 1.422 0.061
BeF Beryllium monofluoride rBeF 1.361 1.422 0.061
C4H10O Ethoxy ethane rCO 1.411 1.472 0.061
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.366 0.061
C2HF3 Trifluoroethylene rCF 1.316 1.377 0.061
CFCl3 Trichloromonofluoromethane rCF 1.345 1.406 0.061
N2O4 Dinitrogen tetroxide rNO 1.190 1.251 0.061
C3H8O2 Methane, dimethoxy- rCO 1.382 1.443 0.061
CH3NO2 Methane, nitro- rNO 1.224 1.285 0.061
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.481 0.061
CF3 Trifluoromethyl radical rCF 1.318 1.379 0.061
CF3 Trifluoromethyl radical rCF 1.318 1.379 0.061
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.476 0.060
C3H3NO Isoxazole rCO 1.344 1.404 0.060
LiBr Lithium Bromide rLiBr 2.170 2.230 0.060
ZnS Zinc sulfide rSZn 2.046 2.106 0.060
BHF2 Difluoroborane rBF 1.311 1.371 0.060
CHFClBr fluorochlorobromomethane rCF 1.356 1.415 0.060
BrCN Cyanogen bromide rCBr 1.789 1.848 0.059
BH3NH3 borane ammonia rBN 1.645 1.705 0.059
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.229 0.059
NH2OH hydroxylamine rNO 1.453 1.512 0.059
NO2 Nitrogen dioxide rNO 1.193 1.252 0.059
NO2 Nitrogen dioxide rNO 1.193 1.252 0.059
Li2O dilithium oxide rLiO 1.606 1.665 0.059
BeS beryllium sulfide rBeS 1.742 1.800 0.059
C2F4 Tetrafluoroethylene rCF 1.319 1.377 0.058
AlH aluminum monohydride rAlH 1.648 1.706 0.058
Si(CH3)4 tetramethylsilane rSiC 1.875 1.933 0.058
CH3NO3 Methyl nitrate rNO 1.205 1.263 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
TiCl4 Titanium tetrachloride rTiCl 2.170 2.227 0.057
N2 Nitrogen diatomic rNN 1.098 1.154 0.057
B2F4 Diboron tetrafluoride rBF 1.317 1.374 0.057
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.467 0.057
BS boron sulfide rBS 1.609 1.666 0.057
BS boron sulfide rBS 1.609 1.666 0.057
CH2PH H2CPH rCP 1.673 1.730 0.057
CH2PH H2CPH rCP 1.673 1.730 0.057
N2 Nitrogen diatomic rNN 1.098 1.154 0.057
N2 Nitrogen diatomic rNN 1.098 1.154 0.057
CH3CH2SH ethanethiol rSH 1.322 1.379 0.057
CH3CH2SH ethanethiol rSH 1.322 1.379 0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
LiH Lithium Hydride rLiH 1.595 1.651 0.056
LiH Lithium Hydride rLiH 1.595 1.651 0.056
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
C3H3NO Oxazole rCO 1.357 1.413 0.056
CH3OCHO methyl formate rCO 1.437 1.493 0.056
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
BC boron monocarbide rBC 1.491 1.547 0.056
CH3CH(NH2)COOH Alanine rCO 1.192 1.247 0.055
CH2FCl fluorochloromethane rCF 1.370 1.425 0.055
CH2BrF Methane, bromofluoro- rCF 1.375 1.430 0.055
CP Carbon monophosphide rCP 1.562 1.617 0.055
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.260 0.054
HNO3 Nitric acid rNO 1.199 1.253 0.054
CBr4 Carbon tetrabromide rCBr 1.942 1.996 0.054
CH3ONO Methyl nitrite rCO 1.437 1.491 0.054
C4H4O Furan rCO 1.362 1.416 0.054
HCO Formyl radical rCH 1.080 1.134 0.054
HCO Formyl radical rCH 1.080 1.134 0.054
PO Phosphorus monoxide rPO 1.476 1.422 -0.054
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.494 0.054
C2H6O2 1,2-Ethanediol rCO 1.420 1.474 0.054
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.561 0.054
C4H10O Methyl propyl ether rCO 1.413 1.467 0.054
B2Cl4 Diboron tetrachloride rBCl 1.750 1.803 0.053
B2Cl4 Diboron tetrachloride rBCl 1.750 1.803 0.053
C3H4O Cyclopropanone rCO 1.191 1.244 0.053
C3H4O Cyclopropanone rCO 1.191 1.244 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
CSe Carbon monoselenide rCSe 1.676 1.729 0.053
H2CO Formaldehyde rCO 1.205 1.258 0.053
C4F6 perfluorobutadiene rCF 1.323 1.376 0.053
C3H8O2 Propylene glycol rCO 1.420 1.473 0.053
HNO2 Nitrous acid rNO 1.169 1.222 0.053
CH3SeCH3 dimethylselenide rCSe 1.943 1.995 0.052
BCl3 Borane, trichloro- rBCl 1.742 1.794 0.052
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.260 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.188 -0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
C4H8O2 Ethyl acetate rCO 1.345 1.397 0.052
C6H5OH phenol rCO 1.364 1.416 0.052
C5H12O Butane, 1-methoxy- rCO 1.415 1.467 0.052
CHFClBr fluorochlorobromomethane rCBr 1.928 1.980 0.052
CHF2Cl difluorochloromethane rCF 1.350 1.401 0.051
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
CF3COOH trifluoroacetic acid rCO 1.192 1.243 0.051
HNO3 Nitric acid rNO 1.211 1.262 0.051
CH3NO3 Methyl nitrate rCO 1.437 1.488 0.051
HO2 Hydroperoxy radical rOO 1.331 1.381 0.051
HNCO Isocyanic acid rCO 1.164 1.215 0.051
CH3OCHO methyl formate rCO 1.334 1.385 0.051
C4N2 2-Butynedinitrile rCC 1.190 1.241 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
HBS hydrogen boron sulfide rBS 1.599 1.650 0.050
CH3NO3 Methyl nitrate rNO 1.208 1.258 0.050
C2H2O2 Ethanedial rCO 1.212 1.262 0.050
HPO HPO rPH 1.433 1.483 0.050
CH3CH2CHO Propanal rCO 1.210 1.260 0.050
SiH Silylidyne rSiH 1.520 1.570 0.050
SiH Silylidyne rSiH 1.520 1.570 0.050
644 molecules.