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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 B97D3/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
H2SO4 Sulfuric acid rOH 0.970 2.974 2.004
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.487 1.955
C4H8S Thiophene, tetrahydro- rCC 1.532 3.351 1.819
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.523 1.408
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.474 1.357
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.888 1.064
H2ONH3 Water Ammonia Dimer rNH 2.983 2.037 -0.946
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.684 0.860
CH3CH2SH ethanethiol rCH 1.095 1.894 0.799
CH3CH2SH ethanethiol rCH 1.095 1.889 0.794
C4H8S Thiophene, tetrahydro- rCH 1.117 1.896 0.779
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.186 0.740
Na2Cl2 Disodium dichloride rNaCl 2.584 3.301 0.717
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.185 0.693
ONNO NO dimer rNN 2.236 1.567 -0.669
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
ONNO NO dimer rNN 2.236 1.701 -0.535
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.089 1.537 0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.092 1.537 0.445
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.492 0.444
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.531 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
AsH3 Arsine rHAs 1.511 1.918 0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
C4H6O2 2,3-Butanedione rCH 1.114 1.487 0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3CH2SH ethanethiol rCC 1.528 1.894 0.366
CH3CH2SH ethanethiol rCC 1.528 1.889 0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
C3H3NO Oxazole rCH 1.075 1.424 0.349
C4H8S Thiophene, tetrahydro- rCS 1.835 2.180 0.345
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.429 0.342
C4H8O2 1,3-Dioxane rCH 1.095 1.431 0.336
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
C4H8O2 Ethyl acetate rCO 1.203 1.525 0.322
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.351 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.498 0.295
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
ONNO NO dimer rNN 2.236 1.952 -0.284
CH3CH2SH ethanethiol rCS 1.820 1.537 -0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CaCl calcium monochloride rClCa 2.437 2.719 0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.531 -0.265
H2S2 Disulfane rSS 2.056 2.310 0.253
ZnS Zinc sulfide rSZn 2.046 2.299 0.253
CaOH Calcium monohydroxide rOCa 1.976 2.223 0.247
C2H6O2S Dimethyl sulfone rSO 1.431 1.675 0.244
I2 Iodine diatomic rII 2.665 2.895 0.229
IBr Iodine monobromide rBrI 2.469 2.688 0.219
B2F4 Diboron tetrafluoride rBB 1.720 1.508 -0.212
ICl Iodine monochloride rClI 2.321 2.531 0.210
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
K2 Potassium dimer rKK 3.905 4.112 0.207
CaH Calcium monohydride rHCa 2.003 2.207 0.204
GaAs Gallium arsenide rGaAs 2.530 2.341 -0.189
C2H6O2S Dimethyl sulfone rCS 1.777 1.592 -0.185
C2 Carbon diatomic rCC 1.243 1.424 0.182
C4H4N2O2 Uracil rHN 0.836 1.018 0.182
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.774 0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.774 0.178
NO3 Nitrogen trioxide rNO 1.238 1.413 0.176
NO3 Nitrogen trioxide rNO 1.238 1.411 0.173
B2Cl4 Diboron tetrachloride rBB 1.702 1.533 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
NCl nitrogen monochloride rNCl 1.611 1.778 0.167
AlN Aluminum nitride rNAl 1.786 1.946 0.160
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
BrCl Bromine monochloride rClBr 2.136 2.295 0.159
ClNO2 Nitryl chloride rNCl 1.840 1.997 0.157
ClCOClCO Oxalyl chloride rCCl 1.744 1.900 0.156
ArH+ Argon hydride cation rHAr 1.292 1.448 0.156
KBr Potassium Bromide rKBr 2.821 2.973 0.152
NCl nitrogen monochloride rNCl 1.611 1.762 0.152
HOCO+ Hydrocarboxyl cation rCO 1.209 1.360 0.152
P2+ phosphorus dimer cation rPP 1.986 2.137 0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ClFO3 Perchloryl fluoride rFCl 1.598 1.748 0.150
CuO Copper Monoxide rCuO 1.724 1.575 -0.149
SCl sulfur monochloride rSCl 1.975 2.123 0.148
PF3 Phosphorus trifluoride rFP 1.561 1.708 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
SiP Silicon monophosphide rSiP 2.078 1.931 -0.147
Cl2 Chlorine diatomic rClCl 1.988 2.134 0.146
Cl2+ chlorine diatomic cation rClCl 1.892 2.036 0.145
KCl Potassium Chloride rKCl 2.667 2.810 0.144
Cu2 Copper dimer rCuCu 2.220 2.076 -0.143
C4H4N2O2 Uracil rHN 0.877 1.020 0.143
NF3 Nitrogen trifluoride rNF 1.365 1.506 0.142
BH3NH3 borane ammonia rHB 1.206 1.066 -0.139
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
Al2 Aluminum diatomic rAlAl 2.701 2.563 -0.138
ClFO3 Perchloryl fluoride rClO 1.400 1.536 0.136
GeCl Germanium monochloride rClGe 2.164 2.298 0.134
SeS Selenium monosulfide rSSe 2.037 2.171 0.134
C5H8O Cyclopentanone rCH 1.095 1.228 0.133
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
PCl phosphorus chloride rPCl 2.018 2.149 0.131
O2+ diatomic oxygen cation rOO 1.116 1.247 0.131
Se2 Selenium diatomic rSeSe 2.166 2.297 0.131
Se2 Selenium diatomic rSeSe 2.166 2.296 0.130
C4H4N2O2 Uracil rHC 0.957 1.087 0.130
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.167 0.129
BrO Bromine monoxide rOBr 1.718 1.846 0.128
Br2 Bromine diatomic rBrBr 2.281 2.409 0.128
B2F4 Diboron tetrafluoride rBF 1.317 1.444 0.127
CH2BrF Methane, bromofluoro- rCBr 1.915 2.042 0.127
ClS2 Sulfur chloride rSS 1.906 2.033 0.127
PCl phosphorus chloride rPCl 2.018 2.144 0.127
NaLi lithium sodium rLiNa 2.889 3.011 0.122
ClO Monochlorine monoxide rClO 1.596 1.718 0.122
S2+ sulfur dimer cation rSS 1.825 1.946 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.120
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.120
CF3I trifluoroiodomethane rCI 2.144 2.264 0.120
Na2 Sodium diatomic rNaNa 3.079 3.199 0.120
PF+ phosphorus monofluoride cation rFP 1.500 1.620 0.120
SO3 Sulfur trioxide rSO 1.418 1.537 0.119
ClOOCl Dichlorine dioxide rOCl 1.704 1.586 -0.119
LiK Lithium Potassium rLiK 3.270 3.388 0.118
CCl carbon monochloride rCCl 1.649 1.767 0.118
SCl2 Sulfur dichloride rSCl 2.014 2.131 0.117
CHF2Cl difluorochloromethane rCCl 1.747 1.863 0.116
PS phosphorus sulfide rPS 1.900 2.015 0.115
SiCl Clorosilylidyne rSiCl 2.061 2.175 0.114
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
IF Iodine monofluoride rFI 1.910 2.023 0.114
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
GeCl2 Germanium dichloride rClGe 2.186 2.299 0.113
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
SO+ sulfur monoxide cation rOS 1.424 1.536 0.112
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
AlP Aluminum monophosphide rAlP 2.400 2.289 -0.111
CH3OCl methyl hypochlorite rOCl 1.674 1.785 0.111
ClS2 Sulfur chloride rSCl 2.071 2.181 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
O2 Oxygen diatomic rOO 1.208 1.316 0.109
O2 Oxygen diatomic rOO 1.208 1.316 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
Cl3PO Phosphoryl chloride rPCl 1.989 2.096 0.107
CCl2 dichloromethylene rCCl 1.711 1.818 0.106
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.432 0.104
OClO Chlorine dioxide rClO 1.470 1.573 0.103
C12H8 biphenylene rCC 1.432 1.535 0.103
SiHCl3 Trichlorosilane rSiCl 2.020 2.123 0.103
GaCl Gallium monochloride rClGa 2.202 2.304 0.102
OH- hydroxide anion rOH 0.964 1.065 0.101
CF2Cl2 difluorodichloromethane rCCl 1.744 1.845 0.101
S2 Sulfur diatomic rSS 1.889 1.989 0.100
SF6 Sulfur Hexafluoride rSF 1.561 1.660 0.100
PCl5 Phosphorus pentachloride rPCl 2.124 2.224 0.100
CH3CH2O Ethoxy radical rCC 1.521 1.422 -0.099
S2 Sulfur diatomic rSS 1.889 1.988 0.099
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.584 0.099
SiCl2 Dichlorosilylene rSiCl 2.076 2.175 0.099
SO Sulfur monoxide rSO 1.481 1.579 0.098
SO Sulfur monoxide rSO 1.481 1.579 0.098
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.878 0.098
CF3Br Bromotrifluoromethane rCBr 1.923 2.021 0.097
SiH3Cl chlorosilane rSiCl 2.051 2.147 0.097
CH3I methyl iodide rCI 2.136 2.233 0.097
S2Cl2 Disulfur dichloride rSCl 2.057 2.154 0.097
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.127 0.097
SO Sulfur monoxide rSO 1.481 1.578 0.097
SO Sulfur monoxide rSO 1.481 1.578 0.097
HOCl hypochlorous acid rClO 1.691 1.787 0.096
KH Potassium hydride rHK 2.243 2.339 0.096
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.886 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
CCl2O Phosgene rCCl 1.737 1.832 0.096
SiH2Cl2 dichlorosilane rSiCl 2.033 2.129 0.096
Ne2 Neon dimer rNeNe 3.100 3.005 -0.095
SeO Selenium monoxide rSeO 1.639 1.735 0.095
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.121 0.095
SSO Disulfur monoxide rSS 1.884 1.979 0.095
O2- oxygen diatomic anion rOO 1.350 1.445 0.095
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.145 -0.095
SiF+ silicon monofluoride cation rFSi 1.527 1.621 0.094
CHCCH2CH3 1-Butyne rCC 1.457 1.551 0.094
BrF Bromine monofluoride rFBr 1.759 1.853 0.094
SeO Selenium monoxide rSeO 1.639 1.733 0.094
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.860 0.094
MgCl magnesium monochloride rMgCl 2.199 2.292 0.093
Li2 Lithium diatomic rLiLi 2.673 2.766 0.093
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.856 0.092
NS+ nitrogen sulfide cation rNS 1.440 1.532 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.844 0.092
HOCO+ Hydrocarboxyl cation rCO 1.140 1.231 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
ClF Chlorine monofluoride rFCl 1.628 1.719 0.091
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.819 0.091
NO+ nitric oxide cation rNO 1.066 1.156 0.090
BH3NH3 borane ammonia rBN 1.645 1.555 -0.090
PF5 Phosphorus pentafluoride rFP 1.577 1.667 0.090
C3H4O Cyclopropanone rCO 1.191 1.281 0.090
CH3CH2Cl Ethyl chloride rCCl 1.789 1.879 0.090
PF5 Phosphorus pentafluoride rPF 1.534 1.624 0.090
F2SO Thionyl Fluoride rOS 1.413 1.502 0.090
PBr3 Phosphorus tribromide rPBr 2.220 2.310 0.090
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.902 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.088
HClO4 perchloric acid rOCl 1.404 1.492 0.088
NO- nitric oxide anion rNO 1.258 1.346 0.088
SSO Disulfur monoxide rSO 1.456 1.544 0.088
NO- nitric oxide anion rNO 1.258 1.345 0.087
SF2 sulfur difluoride rSF 1.587 1.674 0.087
P2H4 H2PPH2 rPP 2.219 2.306 0.087
AlCl3 Aluminum trichloride rAlCl 2.060 2.146 0.086
F3PO Phosphoryl fluoride rFP 1.524 1.610 0.086
C3H3N3 1,3,5-Triazine rCN 1.338 1.424 0.086
CCl4 Carbon tetrachloride rCCl 1.767 1.853 0.086
Cl2O Dichlorine monoxide rClO 1.696 1.781 0.086
C4H10O Ethoxy ethane rCO 1.411 1.496 0.085
AlC Aluminum carbide rCAl 1.955 2.040 0.085
LiS Lithium monosulfide rLiS 2.150 2.235 0.085
SO2 Sulfur dioxide rSO 1.432 1.517 0.085
HOBr Hypobromous acid rBrO 1.834 1.919 0.085
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.879 0.085
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.499 0.085
C2H Ethynyl radical rCC 1.217 1.300 0.084
SF4 Sulfur tetrafluoride rSF 1.545 1.628 0.083
C6H5Cl chlorobenzene rCCl 1.725 1.808 0.083
CHBr3 bromoform rCBr 1.924 2.007 0.083
F2+ flourine diatomic cation rFF 1.322 1.405 0.083
GaAs Gallium arsenide rGaAs 2.530 2.447 -0.083
SF Monosulfur monofluoride rSF 1.599 1.682 0.083
FNO3 Fluorine nitrate rNO 1.507 1.589 0.082
F3PO Phosphoryl fluoride rPO 1.436 1.517 0.081
C2Cl2 dichloroacetylene rCCl 1.612 1.693 0.081
S8 Octasulfur rSS 2.059 1.978 -0.081
As2 Arsenic diatomic rAsAs 2.103 2.183 0.080
CH3Cl Methyl chloride rCCl 1.785 1.865 0.080
SO2F2 Sulfuryl fluoride rFS 1.530 1.610 0.080
LiCl lithium chloride rLiCl 2.021 2.100 0.080
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.844 0.079
BrF3 Bromine trifluoride rFBr 1.721 1.800 0.079
CH2Cl chloromethyl radical rCCl 1.691 1.770 0.079
S2Cl2 Disulfur dichloride rSS 1.931 2.010 0.079
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.789 0.079
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.872 0.079
C12H8 biphenylene rCC 1.524 1.445 -0.079
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.895 0.079
SO Sulfur monoxide rOS 1.500 1.579 0.079
SO Sulfur monoxide rOS 1.500 1.579 0.079
C3H3NO Oxazole rCN 1.395 1.317 -0.079
CO Carbon monoxide rCO 1.128 1.207 0.078
Cl3PO Phosphoryl chloride rPO 1.455 1.533 0.078
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.813 0.078
CH2CHCl Ethene, chloro- rCCl 1.726 1.804 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CHCl3 Chloroform rCCl 1.762 1.684 -0.078
SOCl2 thionyl chloride rSCl 2.076 2.154 0.078
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.078
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.078
C2H5Br Ethyl bromide rCBr 1.950 2.028 0.078
SO Sulfur monoxide rOS 1.500 1.578 0.078
SO Sulfur monoxide rOS 1.500 1.578 0.078
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.876 0.077
SeO2 Selenium dioxide rSeO 1.607 1.684 0.077
CH3Br methyl bromide rCBr 1.934 2.011 0.077
CH2Br2 dibromomethane rCBr 1.925 2.002 0.077
PF phosphorus monofluoride rFP 1.593 1.669 0.077
PO Phosphorus monoxide rPO 1.476 1.553 0.077
F2SO Thionyl Fluoride rFS 1.585 1.662 0.076
C3H7SH 1-Propanethiol rCS 1.820 1.896 0.076
CH2Cl2 Methylene chloride rCCl 1.772 1.847 0.075
FO2 Dioxygen monofluoride rOO 1.200 1.274 0.074
HNO3 Nitric acid rNO 1.406 1.480 0.074
SO2F2 Sulfuryl fluoride rOS 1.405 1.479 0.074
CH3CH2SH ethanethiol rCS 1.820 1.894 0.074
CH3S thiomethoxy rCS 1.791 1.865 0.074
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.863 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
BC boron monocarbide rBC 1.491 1.418 -0.073
CSe Carbon monoselenide rCSe 1.676 1.749 0.073
N2O4 Dinitrogen tetroxide rNN 1.782 1.855 0.073
CHClCCl2 Trichloroethylene rCCl 1.712 1.785 0.073
H2SO4 Sulfuric acid rSO 1.574 1.647 0.073
FNO2 Nitryl fluoride rNF 1.467 1.539 0.072
P4 Phosphorus tetramer rPP 2.210 2.282 0.072
CuF Copper monofluoride rCuF 1.745 1.817 0.072
PCl5 Phosphorus pentachloride rPCl 2.020 2.092 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.461 0.072
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.891 0.072
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
C2H4S Thiirane rCS 1.815 1.887 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.071
PF phosphorus monofluoride rFP 1.593 1.664 0.071
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.861 0.071
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.015 0.071
SiF2 Silicon difluoride rFSi 1.590 1.661 0.071
CHFClBr fluorochlorobromomethane rCBr 1.928 1.999 0.071
C4H4S Thiophene rCS 1.714 1.785 0.071
PF phosphorus monofluoride rFP 1.593 1.663 0.070
CH3SCH3 Dimethyl sulfide rCS 1.802 1.872 0.070
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.788 0.070
CHClCCl2 Trichloroethylene rCCl 1.714 1.784 0.070
AlS Aluminum sulfide rAlS 2.029 2.099 0.070
PO2 Phosphorus dioxide rPO 1.467 1.537 0.070
ClNO Nitrosyl chloride rNCl 1.975 2.044 0.069
CH3CH2SH ethanethiol rCS 1.820 1.889 0.069
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
AlP Aluminum monophosphide rAlP 2.220 2.289 0.069
NaBr Sodium Bromide rNaBr 2.502 2.571 0.069
F3NO Nitrogen trifluoride oxide rNF 1.431 1.500 0.069
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.786 0.069
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.879 0.068
FO Oxygen monofluoride rFO 1.354 1.422 0.068
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.878 0.068
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
HClO4 perchloric acid rOCl 1.414 1.482 0.068
C3H6S Thietane rCS 1.847 1.914 0.067
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
SiS silicon monosulfide rSiS 1.929 1.996 0.067
C5H6S Thiophene, 3-methyl- rCS 1.714 1.781 0.067
CH3SH Methanethiol rCS 1.818 1.885 0.067
LiBr Lithium Bromide rLiBr 2.170 2.237 0.066
C2H3Br vinyl bromide rCBr 1.884 1.950 0.066
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.142 0.066
GaO Gallium monoxide rOGa 1.743 1.677 -0.066
H2O3 Hydrogen trioxide rOO 1.428 1.494 0.066
CHClCCl2 Trichloroethylene rCCl 1.720 1.785 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.205 0.065
MgH magnesium monohydride rMgH 1.730 1.794 0.064
H2O2 Hydrogen peroxide rOO 1.475 1.539 0.064
C3H8O2 1,3-Propanediol rCO 1.410 1.474 0.064
FNO3 Fluorine nitrate rFO 1.409 1.473 0.064
AlH+ aluminum monohydride cation rHAl 1.602 1.665 0.064
AlN Aluminum nitride rNAl 1.786 1.850 0.063
MgS magnesium sulfide rMgS 2.143 2.206 0.063
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
HPO HPO rPH 1.433 1.496 0.063
CH2NN diazomethane rNN 1.139 1.202 0.063
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.861 0.063
BCl boron monochloride rBCl 1.719 1.782 0.063
H2SO4 Sulfuric acid rSO 1.422 1.485 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.838 0.062
C3H6O3 1,3,5-Trioxane rCO 1.421 1.482 0.062
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
SO2Cl2 Sulfuryl chloride rSO 1.443 1.505 0.062
SiO Silicon monoxide rSiO 1.510 1.571 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
HI Hydrogen iodide rHI 1.609 1.670 0.061
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
As4 Arsenic tetramer rAsAs 2.435 2.495 0.060
SiN Silicon nitride rSiN 1.575 1.635 0.060
BrF3 Bromine trifluoride rFBr 1.810 1.870 0.060
SF4 Sulfur tetrafluoride rSF 1.646 1.705 0.059
AsN Arsenic mononitride rNAs 1.618 1.678 0.059
SiH3F monofluorosilane rSiF 1.595 1.654 0.059
HCCCl Chloroacetylene rCCl 1.637 1.696 0.059
C3H8O2 1,3-Propanediol rCO 1.410 1.469 0.059
HO2 Hydroperoxy radical rOO 1.331 1.389 0.059
BeCl beryllium monochloride rBeCl 1.797 1.855 0.058
BBr Boron monobromide rBBr 1.888 1.946 0.058
C3H8O2 Methane, dimethoxy- rCO 1.382 1.440 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
C3H3NO Isoxazole rNO 1.399 1.457 0.058
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.857 0.058
SiF2 Silicon difluoride rFSi 1.590 1.648 0.057
CF2 Difluoromethylene rCF 1.297 1.354 0.057
NF nitrogen fluoride rNF 1.317 1.374 0.057
MgH+ magnesium monohydride cation rHMg 1.652 1.709 0.057
AlH aluminum monohydride rAlH 1.648 1.704 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
SiF silicon monofluoride rSiF 1.604 1.661 0.056
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.924 0.056
CH3SiH3 methyl silane rSiC 1.869 1.924 0.056
LiH Lithium Hydride rLiH 1.595 1.651 0.056
NaCl Sodium Chloride rNaCl 2.361 2.416 0.056
CH3PH2 Methyl phosphine rCP 1.858 1.913 0.055
ClCN chlorocyanogen rCCl 1.629 1.684 0.055
MgCl2 Magnesium dichloride rMgCl 2.180 2.235 0.055
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
CH3CH2SH ethanethiol rSH 1.322 1.377 0.055
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.458 0.055
CP Carbon monophosphide rCP 1.562 1.617 0.055
C3F8 perfluoropropane rCF 1.330 1.385 0.055
C3H3NO Oxazole rCO 1.357 1.412 0.054
BrCN Cyanogen bromide rCBr 1.789 1.843 0.054
CH3SeCH3 dimethylselenide rCSe 1.943 1.997 0.054
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.224 0.054
ClOOCl Dichlorine dioxide rOO 1.426 1.372 -0.054
HCS+ Thioformyl cation rCS 1.478 1.532 0.054
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.486 0.054
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.407 0.054
HNO2 Nitrous acid rNO 1.169 1.223 0.054
NaH sodium hydride rNaH 1.887 1.940 0.054
C4H5NO 3-Methylisoxazole rNO 1.403 1.457 0.054
O2 Oxygen diatomic rOO 1.208 1.261 0.054
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.276 0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C2H4O4 Formic acid dimer rCO 1.217 1.270 0.053
C4H4N2O2 Uracil rCN 1.371 1.424 0.053
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.072 0.053
F2O Difluorine monoxide rFO 1.405 1.458 0.053
C6H5NO2 Nitrobenzene rNO 1.223 1.276 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.473 0.053
C2F6 hexafluoroethane rCF 1.320 1.373 0.053
CH3COCH3 Acetone rCC 1.515 1.568 0.053
CH3CHS Thioacetaldehyde rCS 1.610 1.662 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
TiH Titanium monohydride rHTi 1.785 1.836 0.052
C4H6 1-Methylcyclopropene rCC 1.476 1.528 0.052
GaF Gallium monofluoride rFGa 1.774 1.723 -0.051
CaOH Calcium monohydroxide rHO 0.930 0.981 0.051
SOCl2 thionyl chloride rSO 1.443 1.494 0.051
CF2O Carbonic difluoride rCF 1.312 1.363 0.051
CS carbon monosulfide rCS 1.535 1.586 0.051
C3H6O Propylene oxide rCO 1.436 1.487 0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
OCS Carbonyl sulfide rCS 1.560 1.611 0.051
HCO Formyl radical rCH 1.080 1.130 0.050
PN Phosphorus mononitride rPN 1.491 1.541 0.050
448 molecules.