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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/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.670 2.210
Mg2 Magnesium diatomic rMgMg 3.891 5.305 1.415
VO Vanadium monoxide rVO 1.589 0.719 -0.870
CH3CH2SH ethanethiol rCH 1.095 1.913 0.818
CH3CH2SH ethanethiol rCH 1.095 1.910 0.815
Ar2 Argon dimer rArAr 3.758 4.445 0.687
ClFO3 Perchloryl fluoride rFCl 1.598 2.248 0.650
Al2 Aluminum diatomic rAlAl 2.701 3.295 0.594
Be2 Beryllium diatomic rBeBe 2.460 1.898 -0.562
C3H6O 2-Propen-1-ol rOH 0.960 1.520 0.560
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.566 0.475
CH3CH2SH ethanethiol rCH 1.089 1.554 0.465
CH3CH2SH ethanethiol rCH 1.089 1.553 0.464
CH3CH2SH ethanethiol rCH 1.092 1.554 0.462
CH3CH2SH ethanethiol rCH 1.092 1.553 0.461
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.547 0.455
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.564 0.451
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.559 0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.525 0.414
HClO4 perchloric acid rOCl 1.641 2.052 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
Be2 Beryllium diatomic rBeBe 2.460 2.068 -0.392
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.478 0.391
SOCl2 thionyl chloride rSCl 2.076 2.463 0.387
CH3CH2SH ethanethiol rCC 1.528 1.913 0.385
CH3CH2SH ethanethiol rCC 1.528 1.910 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
C4H8O2 1,3-Dioxane rCH 1.095 1.471 0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.411 0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.443 0.367
C3H3NO Oxazole rCH 1.075 1.437 0.362
Cl2+ chlorine diatomic cation rClCl 1.892 2.247 0.356
ClF3 Chlorine trifluoride rFCl 1.597 1.947 0.350
ClF3 Chlorine trifluoride rFCl 1.597 1.947 0.350
N2O3 Dinitrogen trioxide rNN 1.864 2.207 0.343
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.563 0.338
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.355 0.325
C4H8O2 Ethyl acetate rCO 1.203 1.526 0.323
GaAs Gallium arsenide rGaAs 2.530 2.211 -0.319
FNO3 Fluorine nitrate rNO 1.507 1.819 0.312
S2 Sulfur diatomic rSS 1.889 2.197 0.308
ClF3 Chlorine trifluoride rFCl 1.697 1.999 0.303
ClF3 Chlorine trifluoride rFCl 1.697 1.999 0.303
S2Cl2 Disulfur dichloride rSS 1.931 2.233 0.302
P4 Phosphorus tetramer rPP 2.210 2.506 0.296
K2 Potassium dimer rKK 3.905 4.191 0.286
O2 Oxygen diatomic rOO 1.208 1.477 0.270
CH3CH2SH ethanethiol rCS 1.820 1.553 -0.267
CH3CH2SH ethanethiol rCS 1.820 1.554 -0.266
SO2F2 Sulfuryl fluoride rFS 1.530 1.796 0.266
SO Sulfur monoxide rSO 1.481 1.746 0.264
SO Sulfur monoxide rSO 1.481 1.746 0.264
ClS2 Sulfur chloride rSS 1.906 2.170 0.264
P2+ phosphorus dimer cation rPP 1.986 2.249 0.263
S2 Sulfur diatomic rSS 1.889 2.148 0.259
S2 Sulfur diatomic rSS 1.889 2.148 0.259
Cl2 Chlorine diatomic rClCl 1.988 2.246 0.258
SCl2 Sulfur dichloride rSCl 2.014 2.272 0.258
SCl2 Sulfur dichloride rSCl 2.014 2.272 0.258
Cl2 Chlorine diatomic rClCl 1.988 2.245 0.257
F2SO Thionyl Fluoride rFS 1.585 1.840 0.254
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.290 0.252
Cl3PO Phosphoryl chloride rPCl 1.989 2.240 0.251
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.546 -0.250
ClF3 Chlorine trifluoride rFCl 1.697 1.947 0.250
ClF3 Chlorine trifluoride rFCl 1.697 1.947 0.250
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.547 -0.249
H2S2 Disulfane rSS 2.056 2.304 0.247
SO Sulfur monoxide rOS 1.500 1.746 0.245
SO Sulfur monoxide rOS 1.500 1.746 0.245
SSO Disulfur monoxide rSS 1.884 2.127 0.243
OClO Chlorine dioxide rClO 1.470 1.712 0.242
OClO Chlorine dioxide rClO 1.470 1.712 0.242
S8 Octasulfur rSS 2.059 2.297 0.238
S2Cl2 Disulfur dichloride rSCl 2.057 2.295 0.238
PCl5 Phosphorus pentachloride rPCl 2.124 2.357 0.233
NO3 Nitrogen trioxide rNO 1.238 1.470 0.232
PCl5 Phosphorus pentachloride rPCl 2.020 2.251 0.231
HClO4 perchloric acid rOCl 1.404 1.635 0.231
LiK Lithium Potassium rLiK 3.270 3.494 0.224
H2SO4 Sulfuric acid rSO 1.574 1.797 0.223
SeO Selenium monoxide rSeO 1.639 1.861 0.221
PCl phosphorus chloride rPCl 2.018 2.239 0.221
ClFO3 Perchloryl fluoride rClO 1.400 1.621 0.221
PCl3 Phosphorus trichloride rPCl 2.043 2.262 0.219
KBr Potassium Bromide rKBr 2.821 3.038 0.218
Se2 Selenium diatomic rSeSe 2.166 2.382 0.216
N2O4 Dinitrogen tetroxide rNN 1.782 1.998 0.216
BrCl Bromine monochloride rClBr 2.136 2.350 0.214
BrF5 bromine pentafluoride rFBr 1.689 1.902 0.213
SeS Selenium monosulfide rSSe 2.037 2.245 0.209
ClNO2 Nitryl chloride rNCl 1.840 2.048 0.208
PBr3 Phosphorus tribromide rPBr 2.220 2.428 0.207
PCl phosphorus chloride rPCl 2.018 2.223 0.206
ClNO Nitrosyl chloride rNCl 1.975 2.179 0.204
ICl Iodine monochloride rClI 2.321 2.525 0.204
SF5Cl sulfur chloropentafluoride rFS 1.576 1.779 0.203
I2 Iodine diatomic rII 2.665 2.868 0.202
SF6 Sulfur Hexafluoride rSF 1.561 1.761 0.201
SCl sulfur monochloride rSCl 1.975 2.176 0.200
SCl sulfur monochloride rSCl 1.975 2.176 0.200
SCl sulfur monochloride rSCl 1.975 2.176 0.200
HClO4 perchloric acid rOCl 1.414 1.613 0.199
Cl2O Dichlorine monoxide rClO 1.696 1.894 0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
SSO Disulfur monoxide rSO 1.456 1.648 0.192
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.676 0.191
SO2 Sulfur dioxide rSO 1.432 1.622 0.189
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
CH3OCl methyl hypochlorite rOCl 1.674 1.863 0.189
IBr Iodine monobromide rBrI 2.469 2.658 0.189
C2H6O2S Dimethyl sulfone rSO 1.431 1.618 0.187
SiCl Clorosilylidyne rSiCl 2.061 2.248 0.187
As4 Arsenic tetramer rAsAs 2.435 2.620 0.185
FNO Nitrosyl fluoride rNF 1.512 1.696 0.184
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
Al2 Aluminum diatomic rAlAl 2.701 2.883 0.182
Al2 Aluminum diatomic rAlAl 2.701 2.883 0.182
PS phosphorus sulfide rPS 1.900 2.081 0.181
PS phosphorus sulfide rPS 1.900 2.081 0.181
SO3 Sulfur trioxide rSO 1.418 1.598 0.181
BrNO Nitrosyl bromide rNBr 2.140 2.320 0.180
SF4 Sulfur tetrafluoride rSF 1.646 1.826 0.180
P2 Phosphorus diatomic rPP 1.893 2.073 0.180
P2 Phosphorus diatomic rPP 1.893 2.073 0.180
GeCl Germanium monochloride rClGe 2.164 2.343 0.179
Se2 Selenium diatomic rSeSe 2.166 2.345 0.179
Se2 Selenium diatomic rSeSe 2.166 2.345 0.179
CCl carbon monochloride rCCl 1.649 1.821 0.172
CCl carbon monochloride rCCl 1.649 1.821 0.172
C5H8O Cyclopentanone rCH 1.095 1.266 0.171
B2 Boron diatomic rBB 1.590 1.420 -0.170
FO Oxygen monofluoride rFO 1.354 1.524 0.170
Si2 Silicon diatomic rSiSi 2.246 2.415 0.169
BrF5 bromine pentafluoride rFBr 1.774 1.941 0.167
SF2 sulfur difluoride rSF 1.587 1.753 0.166
As2 Arsenic diatomic rAsAs 2.103 2.268 0.166
NS+ nitrogen sulfide cation rNS 1.440 1.605 0.165
AsN Arsenic mononitride rNAs 1.618 1.784 0.165
P2H4 H2PPH2 rPP 2.219 2.384 0.165
HOCl hypochlorous acid rClO 1.691 1.855 0.164
SiCl2 Dichlorosilylene rSiCl 2.076 2.240 0.164
ClS2 Sulfur chloride rSCl 2.071 2.232 0.161
CCl2 dichloromethylene rCCl 1.711 1.871 0.160
BrF3 Bromine trifluoride rFBr 1.721 1.880 0.159
NCl nitrogen monochloride rNCl 1.611 1.769 0.158
SiH3Cl chlorosilane rSiCl 2.051 2.207 0.157
F3PO Phosphoryl fluoride rFP 1.524 1.680 0.156
PO- phosphorus monoxide anion rOP 1.540 1.695 0.155
KCl Potassium Chloride rKCl 2.667 2.821 0.155
GaCl Gallium monochloride rClGa 2.202 2.355 0.153
F3NO Nitrogen trifluoride oxide rNF 1.431 1.583 0.152
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
CH3COCl Acetyl Chloride rCCl 1.798 1.950 0.152
SiH2Cl2 dichlorosilane rSiCl 2.033 2.184 0.151
SiH2Cl2 dichlorosilane rSiCl 2.033 2.184 0.151
AsCl3 Arsenous trichloride rClAs 2.166 2.317 0.151
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.176 0.150
O2 Oxygen diatomic rOO 1.208 1.356 0.148
O2 Oxygen diatomic rOO 1.208 1.356 0.148
PF phosphorus monofluoride rFP 1.593 1.740 0.148
SiHCl3 Trichlorosilane rSiCl 2.020 2.167 0.147
PF+ phosphorus monofluoride cation rFP 1.500 1.648 0.147
PF5 Phosphorus pentafluoride rPF 1.534 1.681 0.147
SiP Silicon monophosphide rSiP 2.078 2.224 0.147
PF3 Phosphorus trifluoride rFP 1.561 1.707 0.146
BrF3 Bromine trifluoride rFBr 1.810 1.956 0.146
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.926 0.145
H2SO4 Sulfuric acid rSO 1.422 1.567 0.145
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.935 0.145
O2- oxygen diatomic anion rOO 1.350 1.494 0.144
SO2F2 Sulfuryl fluoride rOS 1.405 1.549 0.144
GeCl2 Germanium dichloride rClGe 2.186 2.329 0.143
SF Monosulfur monofluoride rSF 1.599 1.742 0.143
SF Monosulfur monofluoride rSF 1.599 1.742 0.143
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.683 -0.141
KF Potassium Fluoride rKF 2.171 2.312 0.140
PF phosphorus monofluoride rFP 1.593 1.733 0.140
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.157 0.138
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.941 0.138
AlCl Aluminum monochloride rAlCl 2.130 2.267 0.137
SO Sulfur monoxide rSO 1.481 1.618 0.137
SO Sulfur monoxide rSO 1.481 1.618 0.137
BrF Bromine monofluoride rFBr 1.759 1.894 0.135
N2F2 (Z)-Difluorodiazene rNF 1.384 1.518 0.134
SO+ sulfur monoxide cation rOS 1.424 1.556 0.132
BCl boron monochloride rBCl 1.719 1.850 0.131
HPO HPO rPO 1.512 1.642 0.130
CH3COF Acetyl fluoride rCF 1.348 1.477 0.129
C2H4S Thiirane rCS 1.815 1.944 0.129
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.908 0.128
PF5 Phosphorus pentafluoride rFP 1.577 1.704 0.127
FCO Carbonyl fluoride rCF 1.326 1.453 0.127
CCl2O Phosgene rCCl 1.737 1.861 0.124
SiH3F monofluorosilane rSiF 1.595 1.719 0.124
CH2O2 Dioxirane rOO 1.516 1.639 0.124
SiF2 Silicon difluoride rFSi 1.590 1.714 0.124
SiS silicon monosulfide rSiS 1.929 2.053 0.123
SiF3 Silicon trifluoride radical rFSi 1.565 1.688 0.123
C2Cl2 dichloroacetylene rCCl 1.612 1.735 0.123
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.889 0.123
PO2 Phosphorus dioxide rPO 1.467 1.589 0.123
C2 Carbon diatomic rCC 1.243 1.365 0.122
C2 Carbon diatomic rCC 1.243 1.365 0.122
SeO2 Selenium dioxide rSeO 1.607 1.729 0.122
FNO3 Fluorine nitrate rFO 1.409 1.530 0.121
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2Cl chloromethyl radical rCCl 1.691 1.811 0.120
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.933 0.120
IF Iodine monofluoride rFI 1.910 2.030 0.120
NF3 Nitrogen trifluoride rNF 1.365 1.485 0.120
AlO Aluminum monoxide rAlO 1.618 1.737 0.119
AlO Aluminum monoxide rAlO 1.618 1.737 0.119
CH3CH2Cl Ethyl chloride rCCl 1.789 1.908 0.119
F2SO Thionyl Fluoride rOS 1.413 1.531 0.118
SO Sulfur monoxide rOS 1.500 1.618 0.118
SO Sulfur monoxide rOS 1.500 1.618 0.118
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.828 0.118
CH2Cl chloromethyl radical rCCl 1.691 1.808 0.117
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
SO2Cl2 Sulfuryl chloride rSO 1.443 1.560 0.117
HOBr Hypobromous acid rBrO 1.834 1.951 0.117
HOBr Hypobromous acid rBrO 1.834 1.951 0.117
CaCl calcium monochloride rClCa 2.437 2.553 0.116
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.834 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
F2O Difluorine monoxide rFO 1.405 1.520 0.115
Li2 Lithium diatomic rLiLi 2.673 2.788 0.115
Li2 Lithium diatomic rLiLi 2.673 2.788 0.115
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.882 0.115
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.908 0.115
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.909 0.115
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
C2H4O Ethylene oxide rCO 1.425 1.539 0.114
CH2CHCl Ethene, chloro- rCCl 1.726 1.839 0.113
KH Potassium hydride rHK 2.243 2.355 0.113
C2H6O2S Dimethyl sulfone rCS 1.777 1.889 0.112
HFCO formyl fluoride rCF 1.338 1.450 0.112
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.875 0.110
CHCCH2CH3 1-Butyne rCC 1.457 1.567 0.110
GeF Germanium monofluoride rFGe 1.745 1.855 0.110
C3H6O Propylene oxide rCO 1.436 1.546 0.110
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.907 0.109
CHClCCl2 Trichloroethylene rCCl 1.720 1.829 0.109
CH3OCl methyl hypochlorite rCO 1.389 1.498 0.109
HNO2 Nitrous acid rNO 1.442 1.551 0.109
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.843 0.108
C12H8 biphenylene rCC 1.432 1.540 0.108
F3PO Phosphoryl fluoride rPO 1.436 1.544 0.108
BC boron monocarbide rBC 1.491 1.599 0.108
NaLi lithium sodium rLiNa 2.889 2.997 0.108
N2O Nitrous oxide rNN 1.128 1.236 0.108
N2O Nitrous oxide rNN 1.128 1.236 0.108
MgCl magnesium monochloride rMgCl 2.199 2.307 0.108
Na2 Sodium diatomic rNaNa 3.079 3.187 0.108
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.906 0.107
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.528 0.107
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.528 0.107
LiBr Lithium Bromide rLiBr 2.170 2.277 0.107
AlN Aluminum nitride rNAl 1.786 1.893 0.106
AlN Aluminum nitride rNAl 1.786 1.893 0.106
N2O3 Dinitrogen trioxide rNO 1.142 1.248 0.106
NS Mononitrogen monosulfide rNS 1.497 1.603 0.106
HNO Nitrosyl hydride rNO 1.209 1.315 0.106
BBr Boron monobromide rBBr 1.888 1.994 0.106
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
C3H6S Thietane rCS 1.847 1.952 0.105
SiF4 Silicon tetrafluoride rSiF 1.554 1.659 0.105
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.895 0.105
CHClCCl2 Trichloroethylene rCCl 1.714 1.819 0.105
SOCl2 thionyl chloride rSO 1.443 1.548 0.105
CF Fluoromethylidyne rCF 1.276 1.381 0.105
NaBr Sodium Bromide rNaBr 2.502 2.607 0.104
CH2FCl fluorochloromethane rCCl 1.762 1.867 0.104
SiO Silicon monoxide rSiO 1.510 1.614 0.104
NO- nitric oxide anion rNO 1.258 1.362 0.104
HCF Fluoromethylene rCF 1.305 1.409 0.104
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.546 0.104
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.821 0.104
Si2 Silicon diatomic rSiSi 2.246 2.142 -0.104
AlCl3 Aluminum trichloride rAlCl 2.060 2.164 0.104
LiS Lithium monosulfide rLiS 2.150 2.253 0.104
Cl3PO Phosphoryl chloride rPO 1.455 1.558 0.103
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.247 0.102
CHCl3 Chloroform rCCl 1.762 1.864 0.102
CHClCCl2 Trichloroethylene rCCl 1.712 1.814 0.102
BC boron monocarbide rBC 1.491 1.390 -0.101
H2O3 Hydrogen trioxide rOO 1.428 1.529 0.101
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.900 0.101
BF Boron monofluoride rBF 1.267 1.367 0.100
ClCN chlorocyanogen rCCl 1.629 1.729 0.100
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.904 0.100
C2Cl4 Tetrachloroethylene rCCl 1.718 1.818 0.100
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.514 0.100
CCl4 Carbon tetrachloride rCCl 1.767 1.866 0.099
CF2Cl2 difluorodichloromethane rCCl 1.744 1.843 0.099
CH2Cl2 Methylene chloride rCCl 1.772 1.871 0.099
HNO3 Nitric acid rNO 1.406 1.505 0.099
CF2 Difluoromethylene rCF 1.297 1.396 0.099
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.909 0.098
HCCCl Chloroacetylene rCCl 1.637 1.735 0.098
AsF Arsenic monofluoride rFAs 1.736 1.834 0.098
AsF Arsenic monofluoride rFAs 1.736 1.834 0.098
CHF2Cl difluorochloromethane rCCl 1.747 1.845 0.098
HCF Fluoromethylene rCF 1.305 1.402 0.097
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.916 0.097
NO+ nitric oxide cation rNO 1.066 1.163 0.097
CH2O2 Dioxirane rCO 1.388 1.484 0.097
CF2 Difluoromethylene rCF 1.297 1.394 0.097
F2 Fluorine diatomic rFF 1.412 1.507 0.095
F2 Fluorine diatomic rFF 1.412 1.507 0.095
CH3CHNOH Acetaldoxime rNO 1.408 1.503 0.095
C5H6S Thiophene, 3-methyl- rCS 1.714 1.809 0.095
AlN Aluminum nitride rNAl 1.786 1.692 -0.095
LiCl lithium chloride rLiCl 2.021 2.115 0.095
LiCl lithium chloride rLiCl 2.021 2.115 0.095
CH3NO3 Methyl nitrate rNO 1.402 1.497 0.095
C3H7SH 1-Propanethiol rCS 1.820 1.914 0.094
C4H4S Thiophene rCS 1.714 1.807 0.093
CH3CH2SH ethanethiol rCS 1.820 1.913 0.093
ClO Monochlorine monoxide rClO 1.596 1.689 0.093
ClO Monochlorine monoxide rClO 1.596 1.689 0.093
C2H4F2 1,2-difluoroethane rCF 1.390 1.482 0.092
GaAs Gallium arsenide rGaAs 2.530 2.438 -0.092
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.896 0.092
BeCl2 Beryllium chloride rBeCl 1.750 1.842 0.092
CH3SCH3 Dimethyl sulfide rCS 1.802 1.893 0.091
C3H8O2 1,3-Propanediol rCO 1.410 1.501 0.091
CH3F Methyl fluoride rCF 1.383 1.474 0.091
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.854 0.091
CH2NOH formaldoxime rN-O 1.408 1.499 0.091
C3F8 perfluoropropane rCF 1.330 1.421 0.091
AsF Arsenic monofluoride rFAs 1.736 1.826 0.090
CH3CH2SH ethanethiol rCS 1.820 1.910 0.090
AlF Aluminum monofluoride rAlF 1.654 1.744 0.090
CF2O Carbonic difluoride rCF 1.312 1.402 0.090
C2H5F fluoroethane rCF 1.398 1.488 0.090
C4H6 1-Methylcyclopropene rCC 1.476 1.565 0.089
C4H8S Thiophene, tetrahydro- rCS 1.835 1.924 0.089
CH3ONO Methyl nitrite rNO 1.182 1.271 0.089
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.898 0.088
CFCl3 Trichloromonofluoromethane rCF 1.345 1.433 0.088
NF nitrogen fluoride rNF 1.317 1.405 0.088
NF nitrogen fluoride rNF 1.317 1.405 0.088
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.452 0.088
CH2F2 Methane, difluoro- rCF 1.351 1.438 0.087
C2H4F2 1,2-difluoroethane rCF 1.390 1.477 0.087
CF3I trifluoroiodomethane rCF 1.329 1.415 0.087
NO- nitric oxide anion rNO 1.258 1.345 0.087
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.440 0.087
H2O2 Hydrogen peroxide rOO 1.475 1.561 0.086
H2O2 Hydrogen peroxide rOO 1.475 1.561 0.086
B2 Boron diatomic rBB 1.590 1.675 0.085
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.413 0.085
NF nitrogen fluoride rNF 1.317 1.402 0.085
O3 Ozone rOO 1.278 1.363 0.085
C3H8O2 Propylene glycol rCO 1.420 1.505 0.085
CH3Br methyl bromide rCBr 1.934 2.019 0.085
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.254 0.084
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.426 0.084
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.424 0.084
HOF Hypofluorous acid rFO 1.442 1.526 0.084
CF3Br Bromotrifluoromethane rCF 1.327 1.410 0.084
CH2CHF Ethene, fluoro- rCF 1.347 1.431 0.084
CH3ONO Methyl nitrite rNO 1.398 1.481 0.083
N2O3 Dinitrogen trioxide rNO 1.202 1.285 0.083
C2F6 hexafluoroethane rCF 1.320 1.403 0.083
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.505 0.083
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.515 0.083
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.503 0.083
C2H3Br vinyl bromide rCBr 1.884 1.966 0.082
C2H5Br Ethyl bromide rCBr 1.950 2.032 0.082
CH3SH Methanethiol rCS 1.818 1.900 0.082
CHBr3 bromoform rCBr 1.924 2.006 0.082
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.305 0.082
NaK Sodium Potassium rNaK 3.589 3.671 0.082
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.416 0.081
C4N2 2-Butynedinitrile rCN 1.140 1.221 0.081
CF3COOH trifluoroacetic acid rCF 1.325 1.406 0.081
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.406 0.081
C4H2O3 Maleic Anhydride rCO 1.386 1.467 0.081
CH2Br2 dibromomethane rCBr 1.925 2.006 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.261 0.081
C3H8O2 Methane, dimethoxy- rCO 1.382 1.462 0.080
AlC Aluminum carbide rCAl 1.955 2.035 0.080
BrO Bromine monoxide rOBr 1.718 1.798 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.304 0.080
C3H3NO Isoxazole rNO 1.399 1.479 0.080
N2O4 Dinitrogen tetroxide rNO 1.190 1.270 0.080
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.423 0.079
CH3NO3 Methyl nitrate rNO 1.205 1.284 0.079
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.831 0.079
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.745 -0.079
C4H8O Furan, tetrahydro- rCO 1.428 1.507 0.079
CO Carbon monoxide rCO 1.128 1.207 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
CH2FCl fluorochloromethane rCF 1.370 1.449 0.079
FCN Cyanogen fluoride rCF 1.262 1.340 0.078
CHF3 Methane, trifluoro- rCF 1.332 1.410 0.078
C6H5F Fluorobenzene rCF 1.354 1.432 0.078
N2 Nitrogen diatomic rNN 1.098 1.175 0.078
N2 Nitrogen diatomic rNN 1.098 1.175 0.078
GaO Gallium monoxide rOGa 1.743 1.821 0.078
MgS magnesium sulfide rMgS 2.143 2.220 0.078
GaF Gallium monofluoride rFGa 1.774 1.852 0.078
C4H10O Methyl propyl ether rCO 1.408 1.486 0.078
CF4 Carbon tetrafluoride rCF 1.315 1.393 0.077
CBr4 Carbon tetrabromide rCBr 1.942 2.019 0.077
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.382 0.077
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.163 -0.077
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.480 0.077
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.396 0.077
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.396 0.077
NO2 Nitrogen dioxide rNO 1.193 1.270 0.076
CS carbon monosulfide rCS 1.535 1.611 0.076
C6F6 hexafluorobenzene rCF 1.325 1.401 0.076
C4H10O Propane, 2-methoxy- rCO 1.422 1.498 0.076
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.574 0.076
NaS Sodium sulfide rNaS 2.489 2.565 0.076
C4H5NO 3-Methylisoxazole rNO 1.403 1.479 0.076
C4H5NO 3-Methylisoxazole rCO 1.342 1.417 0.075
HNO3 Nitric acid rNO 1.199 1.274 0.075
CH2CF2 Ethene, 1,1-difluoro- rCF 1.323 1.398 0.075
CaH Calcium monohydride rHCa 2.003 2.077 0.075
BH3NH3 borane ammonia rBN 1.645 1.720 0.075
C4H10O Ethoxy ethane rCO 1.411 1.485 0.074
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.581 0.074
C4H6 Bicyclo[1.1.0]butane rCC 1.497 1.571 0.074
HNO2 Nitrous acid rNO 1.169 1.243 0.074
CF2Cl2 difluorodichloromethane rCF 1.345 1.419 0.074
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.494 0.074
CF3 Trifluoromethyl radical rCF 1.318 1.391 0.073
CF3 Trifluoromethyl radical rCF 1.318 1.391 0.073
C3H3NO Isoxazole rCO 1.344 1.417 0.073
CHF2Cl difluorochloromethane rCF 1.350 1.423 0.073
BrCN Cyanogen bromide rCBr 1.789 1.861 0.072
SeO Selenium monoxide rSeO 1.639 1.711 0.072
CH3CHS Thioacetaldehyde rCS 1.610 1.682 0.072
C3O2 Carbon suboxide rCO 1.146 1.218 0.072
C2H6O2 1,2-Ethanediol rCO 1.420 1.492 0.072
C2HF3 Trifluoroethylene rCF 1.342 1.413 0.071
HNO3 Nitric acid rNO 1.211 1.282 0.071
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.487 0.071
CH3NO3 Methyl nitrate rNO 1.208 1.279 0.071
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
CSe Carbon monoselenide rCSe 1.676 1.747 0.070
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.919 0.070
BHF2 Difluoroborane rBF 1.311 1.381 0.070
ClNO Nitrosyl chloride rNO 1.139 1.209 0.070
C2HF3 Trifluoroethylene rCF 1.316 1.386 0.070
N2H2 trans-diazine rNN 1.252 1.321 0.070
N2H2 trans-diazine rNN 1.252 1.321 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
HCCF Fluoroacetylene rCF 1.279 1.349 0.070
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.479 0.069
B2Cl4 Diboron tetrachloride rBCl 1.750 1.819 0.069
B2Cl4 Diboron tetrachloride rBCl 1.750 1.819 0.069
Fe(CO)5 Iron pentacarbonyl rCO 1.145 1.214 0.069
HCP HCP rCP 1.542 1.611 0.069
Ne2 Neon dimer rNeNe 3.100 3.031 -0.069
CH3ONO Methyl nitrite rCO 1.437 1.505 0.068
GaH Gallium monohydride rHGa 1.663 1.731 0.068
H2CS Thioformaldehyde rCS 1.611 1.679 0.068
CuO Copper Monoxide rCuO 1.724 1.793 0.068
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.550 0.068
AlF3 Aluminum trifluoride rAlF 1.630 1.698 0.068
AlF3 Aluminum trifluoride rAlF 1.630 1.698 0.068
HCS+ Thioformyl cation rCS 1.478 1.545 0.067
C2F4 Tetrafluoroethylene rCF 1.319 1.386 0.067
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.507 0.067
C12H8 biphenylene rCC 1.524 1.457 -0.067
BCl3 Borane, trichloro- rBCl 1.742 1.808 0.066
CH3OCH3 Dimethyl ether rCO 1.411 1.477 0.066
C2H5N Aziridine rCN 1.475 1.541 0.066
CN- cyanide anion rCN 1.177 1.243 0.066
CN- cyanide anion rCN 1.177 1.243 0.066
BeCl beryllium chloride rBeCl 1.797 1.863 0.066
BeCl beryllium chloride rBeCl 1.797 1.863 0.066
CH3OCHO methyl formate rCO 1.437 1.502 0.065
MgF Magnesium monofluoride rMgF 1.750 1.815 0.065
C2N2 Cyanogen rCN 1.154 1.219 0.065
C2N2 Cyanogen rCN 1.154 1.219 0.065
C4H10O Methyl propyl ether rCO 1.413 1.478 0.065
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.471 0.065
B2F4 Diboron tetrafluoride rBF 1.317 1.382 0.065
NaCl Sodium Chloride rNaCl 2.361 2.426 0.065
NaCl Sodium Chloride rNaCl 2.361 2.426 0.065
BrNO Nitrosyl bromide rNO 1.146 1.211 0.065
C6H5OH phenol rCO 1.364 1.428 0.064
CH3I methyl iodide rCI 2.136 2.200 0.064
C4H8O2 Ethyl acetate rCO 1.345 1.409 0.064
H2CO Formaldehyde rCO 1.205 1.269 0.064
HCO Formyl radical rCH 1.080 1.144 0.064
HCO Formyl radical rCH 1.080 1.144 0.064
Li2O dilithium oxide rLiO 1.606 1.670 0.064
C5H12O Butane, 1-methoxy- rCO 1.415 1.479 0.064
CH3NO3 Methyl nitrate rCO 1.437 1.501 0.064
CHOCH(CH3)CH3 Propanal, 2-methyl- rCO 1.206 1.270 0.064
N2O3 Dinitrogen trioxide rNO 1.217 1.279 0.062
C3H3NO Oxazole rCO 1.357 1.420 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
NH2OH hydroxylamine rNO 1.453 1.515 0.062
CH3CH2OH Ethanol rCO 1.431 1.493 0.062
HN3 hydrogen azide rNH 0.975 1.037 0.062
BBr3 Boron tribromide rBBr 1.893 1.955 0.062
C4H4O Furan rCO 1.362 1.424 0.062
C3 carbon trimer rCC 1.277 1.339 0.062
C3 carbon trimer rCC 1.277 1.339 0.062
C3H3NO Oxazole rCN 1.395 1.334 -0.061
C3 carbon trimer rCC 1.277 1.339 0.061
FNO3 Fluorine nitrate rNO 1.184 1.245 0.061
CH3OCHO methyl formate rCO 1.334 1.395 0.061
HCOOH Formic acid rCO 1.343 1.404 0.061
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 1.507 0.061
C4F6 perfluorobutadiene rCF 1.323 1.384 0.061
C5H8 Spiropentane rCC 1.520 1.581 0.061
FNO Nitrosyl fluoride rNO 1.136 1.197 0.061
BrCN Cyanogen bromide rCN 1.158 1.219 0.061
CH3CH(NH2)COOH Alanine rCO 1.192 1.253 0.061
C3H4O Cyclopropanone rCO 1.191 1.252 0.061
C3H4O Cyclopropanone rCO 1.191 1.252 0.061
C3H3NO Isoxazole rCN 1.309 1.370 0.061
ClNO2 Nitryl chloride rNO 1.202 1.263 0.061
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.269 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
C4H5NO 3-Methylisoxazole rCN 1.310 1.370 0.060
CH3PH2 Methyl phosphine rCP 1.858 1.918 0.060
CuCl Copper monochloride rCuCl 2.051 2.111 0.060
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.455 0.060
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.455 0.060
GeH3CH3 methyl germane rCGe 1.945 2.005 0.060
C3H4 cyclopropene rCC 1.509 1.569 0.060
H2NCH2COOH Glycine rCO 1.357 1.417 0.060
CH3CH2CHO Propanal rCO 1.210 1.269 0.059
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.213 0.059
C2H2O2 Ethanedial rCO 1.212 1.271 0.059
C4N2 2-Butynedinitrile rCC 1.190 1.249 0.059
HCCCN Cyanoacetylene rCN 1.161 1.219 0.059
C4H6 1-Methylcyclopropene rCC 1.515 1.574 0.059
HNCO Isocyanic acid rCO 1.164 1.222 0.059
FCN Cyanogen fluoride rCN 1.159 1.217 0.058
CH3COOH Acetic acid rCO 1.361 1.419 0.058
BHCl2 Borane, dichloro- rBCl 1.750 1.808 0.058
LiF lithium fluoride rLiF 1.564 1.622 0.058
LiF lithium fluoride rLiF 1.564 1.622 0.058
CHONH2 formamide rCO 1.210 1.268 0.058
C5H10O 2-Butanone, 3-methyl- rCO 1.217 1.275 0.058
CHONH2 formamide rCO 1.210 1.268 0.058
CHONH2 formamide rCO 1.210 1.268 0.058
CS2 Carbon disulfide rCS 1.554 1.612 0.058
C3H4N2 1H-Pyrazole rCN 1.332 1.390 0.058
ClCN chlorocyanogen rCN 1.161 1.218 0.058
C4H5N Cyclopropanecarbonitrile rCN 1.157 1.215 0.058
CH3O Methoxy radical rCO 1.405 1.463 0.058
CH3COCH3 Acetone rCO 1.215 1.273 0.058
CH3OH Methyl alcohol rCO 1.427 1.484 0.057
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.367 0.057
CH3OH Methyl alcohol rCO 1.427 1.484 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.405 0.057
PO Phosphorus monoxide rPO 1.476 1.419 -0.057
PO Phosphorus monoxide rPO 1.476 1.419 -0.057
C6H5CN phenyl cyanide rCN 1.158 1.215 0.057
HN3 hydrogen azide rNN 1.133 1.190 0.057
HCNO fulminic acid rNO 1.199 1.255 0.056
C3H6O3 1,3,5-Trioxane rCO 1.421 1.477 0.056
CH3SeH Methane selenol rCSe 1.959 2.015 0.056
C2- carbon diatomic anion rCC 1.268 1.324 0.056
OCSe Carbonyl selenide rCO 1.159 1.215 0.056
CH3OCHO methyl formate rCO 1.200 1.256 0.056
CH2NN diazomethane rCN 1.300 1.356 0.056
HCN Hydrogen cyanide rCN 1.156 1.212 0.056
HCN Hydrogen cyanide rCN 1.156 1.212 0.056
CF3COOH trifluoroacetic acid rCO 1.192 1.247 0.055
HO2 Hydroperoxy radical rOO 1.331 1.386 0.055
HO2 Hydroperoxy radical rOO 1.331 1.386 0.055
C3H8O2 Methane, dimethoxy- rCO 1.432 1.487 0.055
OCS Carbonyl sulfide rCS 1.560 1.615 0.055
CH3CN Acetonitrile rCN 1.157 1.212 0.055
CHOCHCHCH3 2-Butenal rCO 1.219 1.274 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
CH3COCH2CH3 2-Butanone rCO 1.218 1.273 0.055
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCN 1.162 1.217 0.055
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.213 0.054
C4F6 perfluorobutadiene rCF 1.323 1.377 0.054
CH3CHO Acetaldehyde rCO 1.216 1.270 0.054
C5H9N Pentanenitrile rCN 1.159 1.213 0.054
C4H6 Methylenecyclopropane rCC 1.542 1.596 0.054
OCS Carbonyl sulfide rCO 1.160 1.214 0.054
C(CN)4 tetracyanomethane rCN 1.161 1.215 0.054
GeH germylidene rHGe 1.588 1.642 0.054
CaF Calcium monofluoride rFCa 1.967 2.021 0.054
CH2CHCHO Acrolein rCO 1.219 1.273 0.054
BS boron sulfide rBS 1.609 1.663 0.054
BS boron sulfide rBS 1.609 1.663 0.054
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.922 0.054
C3H4N2 1H-Pyrazole rNN 1.351 1.405 0.054
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.402 0.053
C4H6O Cyclobutanone rCO 1.202 1.255 0.053
C3H4O Cyclopropanone rCC 1.575 1.628 0.053
C3H4O Cyclopropanone rCC 1.575 1.628 0.053
CH2CO Ketene rCO 1.162 1.215 0.053
CH3CONH2 Acetamide rCO 1.220 1.272 0.052
C3H2N2 Malononitrile rCN 1.160 1.212 0.052
C5H10 2-Pentene, (E)- rCC 1.484 1.536 0.052
C2 Carbon diatomic rCC 1.243 1.295 0.052
C2 Carbon diatomic rCC 1.243 1.295 0.052
CH2PH H2CPH rCP 1.673 1.725 0.052
CH2PH H2CPH rCP 1.673 1.725 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
C4H4N2 Succinonitrile rCN 1.161 1.213 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
CH3SiH3 methyl silane rSiC 1.869 1.920 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
CH3CH2O Ethoxy radical rCC 1.521 1.469 -0.052
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.996 0.052
C3H3N acrylonitrile rCN 1.164 1.215 0.052
C4H5N (E)-2-Butenenitrile rCN 1.164 1.215 0.051
C4H4N2 1,3-Diazine rCN 1.328 1.379 0.051
CO2 Carbon dioxide rCO 1.162 1.213 0.051
CH3CH(NH2)COOH Alanine rCC 1.509 1.560 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
BeF Beryllium monofluoride rBeF 1.361 1.412 0.051
BeF Beryllium monofluoride rBeF 1.361 1.412 0.051
C3H6 Cyclopropane rCC 1.501 1.552 0.051
HBO Boron hydride oxide rBO 1.200 1.251 0.051
C6H5Br bromobenzene rCC 1.375 1.426 0.051
CH3CH(NH2)COOH Alanine rCO 1.347 1.397 0.050
C4H6 Methylenecyclopropane rCC 1.457 1.507 0.050
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.332 1.382 0.050
648 molecules.