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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 BLYP/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.238 3.153
C4H6 1-Methylcyclopropene rCH 1.087 3.470 2.383
C2H4O3 trioxolane124 rCN 1.303 2.288 0.985
Na2 Sodium diatomic rNaNa 3.079 2.249 -0.830
Na2 Sodium diatomic rNaNa 3.079 2.249 -0.830
S4 Sulfur tetramer rSS 2.155 2.974 0.819
C4H6 1-Methylcyclopropene rCC 1.476 2.292 0.816
CH3CH2SH ethanethiol rCH 1.095 1.875 0.780
CH3CH2SH ethanethiol rCH 1.095 1.875 0.780
CH3CH2SH ethanethiol rCH 1.095 1.871 0.776
HSSSH trisulfane rHS 1.344 2.118 0.774
HSSSH trisulfane rHS 1.344 2.118 0.774
HSSSH trisulfane rHS 1.344 2.117 0.773
HSSSH trisulfane rHS 1.344 2.117 0.773
C4H6 1-Methylcyclopropene rCH 1.087 1.849 0.762
C4H6 1-Methylcyclopropene rCH 1.098 1.795 0.697
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
S4 Sulfur tetramer rSS 2.155 2.689 0.534
S4 Sulfur tetramer rSS 2.155 2.689 0.534
Mg2 Magnesium diatomic rMgMg 3.891 3.408 -0.482
Mg2 Magnesium diatomic rMgMg 3.891 3.408 -0.482
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
C4H6 1-Methylcyclopropene rCH 1.070 1.549 0.479
CH3CH2SH ethanethiol rCH 1.089 1.552 0.463
CH3CH2SH ethanethiol rCH 1.089 1.552 0.463
CH3CH2SH ethanethiol rCH 1.089 1.550 0.461
CH3CH2SH ethanethiol rCH 1.092 1.552 0.460
CH3CH2SH ethanethiol rCH 1.092 1.552 0.460
CH3CH2SH ethanethiol rCH 1.092 1.550 0.458
C2H4F2 1,2-difluoroethane rCH 1.093 1.539 0.446
C2H4F2 1,2-difluoroethane rCH 1.093 1.539 0.446
C2H4F2 1,2-difluoroethane rCH 1.093 1.529 0.436
C2H4F2 1,2-difluoroethane rCH 1.093 1.529 0.436
C4H10O Methyl propyl ether rCC 1.530 1.104 -0.426
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
Al2 Aluminum diatomic rAlAl 2.701 3.104 0.403
Ar2+ Argon diatomic cation rArAr 2.320 2.707 0.387
CH2CHCH2F Allyl Fluoride rHC 1.130 1.517 0.387
CH2CHCH2F Allyl Fluoride rHC 1.130 1.513 0.383
C4H10O Methyl propyl ether rCH 1.099 1.471 0.372
C3H3NO Isoxazole rCH 1.075 1.439 0.364
CH3CH2SH ethanethiol rCC 1.528 1.875 0.347
CH3CH2SH ethanethiol rCC 1.528 1.875 0.347
CH3CH2SH ethanethiol rCC 1.528 1.871 0.343
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
CuH Copper monohydride rCuH 1.463 1.796 0.333
CuH Copper monohydride rCuH 1.463 1.796 0.333
Be2 Beryllium diatomic rBeBe 2.460 2.153 -0.307
Be2 Beryllium diatomic rBeBe 2.460 2.153 -0.307
S4 Sulfur tetramer rSS 1.898 2.202 0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
C2H2+ acetylene cation rCH 1.077 1.379 0.302
CuCl Copper monochloride rCuCl 2.051 2.325 0.273
CH3CH2SH ethanethiol rCS 1.820 1.550 -0.270
CH3CH2SH ethanethiol rCS 1.820 1.552 -0.268
CH3CH2SH ethanethiol rCS 1.820 1.552 -0.268
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
C4H6 1-Methylcyclopropene rCC 1.300 1.547 0.247
CaS Calcium sulfide rSCa 2.318 2.563 0.246
CaO Calcium monoxide rOCa 1.822 2.066 0.244
CaO Calcium monoxide rOCa 1.822 2.066 0.244
Si2H2 disilyne rSiSi 2.215 1.986 -0.230
S3 Sulfur trimer rSS 1.917 2.142 0.225
ClF3 Chlorine trifluoride rFCl 1.597 1.813 0.216
ClF3 Chlorine trifluoride rFCl 1.597 1.813 0.216
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.207
B2 Boron diatomic rBB 1.590 1.385 -0.205
ClOOCl Dichlorine dioxide rOCl 1.704 1.905 0.200
CaCl calcium monochloride rClCa 2.437 2.634 0.197
Si2H2 disilyne rSiH 1.668 1.474 -0.194
He2+ helium diatomic cation rHeHe 1.081 1.274 0.194
He2+ helium diatomic cation rHeHe 1.081 1.274 0.194
CaC Calcium monocarbide rCCa 2.302 2.489 0.187
CaH Calcium monohydride rCaH 2.003 2.188 0.186
CaH Calcium monohydride rCaH 2.003 2.188 0.186
GaP Gallium monophosphide rPGa 2.110 2.291 0.181
GaP Gallium monophosphide rPGa 2.110 2.291 0.181
GaP Gallium monophosphide rPGa 2.110 2.291 0.181
GaP Gallium monophosphide rPGa 2.110 2.291 0.181
NaO sodium monoxide rONa 2.052 1.872 -0.180
NaO sodium monoxide rONa 2.052 1.872 -0.180
ClNO2 Nitryl chloride rNCl 1.840 2.019 0.179
Si2 Silicon diatomic rSiSi 2.246 2.069 -0.177
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.530 0.171
CFCl chlorofluoromethylene rCCl 1.714 1.882 0.168
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
Si2H2 disilyne rSiH 1.668 1.506 -0.162
GaP Gallium monophosphide rPGa 2.450 2.291 -0.159
GaP Gallium monophosphide rPGa 2.450 2.291 -0.159
GaP Gallium monophosphide rPGa 2.450 2.291 -0.159
GaP Gallium monophosphide rPGa 2.450 2.291 -0.159
FNO3 Fluorine nitrate rNO 1.507 1.665 0.158
CH3NO3 Methyl nitrate rNO 1.402 1.558 0.156
ClS2 Sulfur chloride rSCl 2.071 2.226 0.155
N2 Nitrogen diatomic rNN 1.098 1.251 0.153
N2 Nitrogen diatomic rNN 1.098 1.251 0.153
CH3ONO Methyl nitrite rNO 1.398 1.550 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.149
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.555 0.148
FOO Dioxygen monofluoride radical rOO 1.200 1.347 0.147
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.748 0.145
CuF Copper monofluoride rCuF 1.745 1.600 -0.145
NCl3 nitrogen trichloride rNCl 1.754 1.897 0.143
NCl3 nitrogen trichloride rNCl 1.754 1.897 0.143
SOCl2 thionyl chloride rSCl 2.076 2.218 0.142
CH3OCl methyl hypochlorite rOCl 1.674 1.816 0.142
ZnCN Zinc monocyanide rCZn 1.950 1.809 -0.141
ClSSCl Disulfur dichloride rSCl 2.057 2.197 0.140
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
HClO4 perchloric acid rOCl 1.641 1.779 0.138
HNO3 Nitric acid rNO 1.406 1.541 0.135
HNO3 Nitric acid rNO 1.406 1.541 0.135
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
HNO2 Nitrous acid rNO 1.442 1.574 0.132
CO Carbon monoxide rCO 1.128 1.260 0.131
O2 Oxygen diatomic rOO 1.208 1.335 0.128
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.155 0.125
NF3 Nitrogen trifluoride rNF 1.365 1.489 0.125
NF3 Nitrogen trifluoride rNF 1.365 1.489 0.125
ClFO3 Perchloryl fluoride rFCl 1.598 1.722 0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
O3 Ozone rOO 1.278 1.401 0.123
O3 Ozone rOO 1.278 1.401 0.123
NCl nitrogen monochloride rNCl 1.611 1.734 0.123
NCl nitrogen monochloride rNCl 1.611 1.734 0.123
O2 Oxygen diatomic rOO 1.208 1.330 0.122
O2 Oxygen diatomic rOO 1.208 1.330 0.122
O2 Oxygen diatomic rOO 1.208 1.330 0.122
OClO Chlorine dioxide rClO 1.470 1.591 0.121
OClO Chlorine dioxide rClO 1.470 1.591 0.121
OClO Chlorine dioxide rClO 1.470 1.591 0.121
OH- hydroxide anion rOH 0.964 1.084 0.120
OH- hydroxide anion rOH 0.964 1.084 0.120
C2H2N2O Furazan rNO 1.373 1.492 0.119
CH3COCl Acetyl Chloride rCCl 1.798 1.917 0.119
Cl2O Dichlorine monoxide rClO 1.696 1.815 0.119
NHCl2 dichloroamine rNCl 1.760 1.878 0.118
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
ClF3 Chlorine trifluoride rFCl 1.697 1.813 0.116
ClF3 Chlorine trifluoride rFCl 1.697 1.813 0.116
NO- nitric oxide anion rNO 1.258 1.373 0.115
HO2 Hydroperoxy radical rOO 1.331 1.445 0.114
CCl2 dichloromethylene rCCl 1.711 1.825 0.114
NO- nitric oxide anion rNO 1.258 1.371 0.113
NO- nitric oxide anion rNO 1.258 1.371 0.113
CHF2Cl difluorochloromethane rCCl 1.747 1.859 0.112
LiK Lithium Potassium rLiK 3.270 3.380 0.110
Ar2 Argon diatomic rArAr 3.758 3.868 0.110
N2F2 (Z)-Difluorodiazene rNF 1.384 1.494 0.110
NaK Sodium Potassium rNaK 3.589 3.479 -0.110
HOCl hypochlorous acid rClO 1.697 1.806 0.109
F2+ flourine diatomic cation rFF 1.322 1.431 0.109
F2+ flourine diatomic cation rFF 1.322 1.431 0.109
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.887 0.108
BrF5 bromine pentafluoride rFBr 1.689 1.797 0.108
HOCl hypochlorous acid rClO 1.697 1.805 0.108
O2- oxygen diatomic anion rOO 1.350 1.457 0.107
O2- oxygen diatomic anion rOO 1.350 1.457 0.107
CH2FI fluoroiodomethane rCI 2.140 2.246 0.106
ClNO Nitrosyl chloride rNCl 1.975 2.081 0.106
CH3CHNOH Acetaldoxime rNO 1.408 1.514 0.106
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.887 0.106
H2O3 Hydrogen trioxide rOO 1.428 1.534 0.106
BrF3 Bromine trifluoride rFBr 1.721 1.826 0.105
CH3OCl methyl hypochlorite rCO 1.389 1.493 0.104
ClO Monochlorine monoxide rClO 1.596 1.700 0.104
ClO Monochlorine monoxide rClO 1.596 1.700 0.104
ClO Monochlorine monoxide rClO 1.596 1.699 0.103
CH3CHNOH Acetaldoxime rNO 1.408 1.511 0.103
CuO Copper Monoxide rCuO 1.724 1.622 -0.103
NHF2 difluoramine rNF 1.400 1.503 0.103
NBr nitrogen monobromide rNBr 1.765 1.867 0.102
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.837 0.102
Si2H2 disilyne rSiSi 2.215 2.114 -0.101
F3NO Nitrogen trifluoride oxide rNF 1.431 1.532 0.101
ClNO Nitrosyl chloride rNCl 1.975 2.076 0.101
CH2FCl fluorochloromethane rCCl 1.762 1.863 0.101
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.903 0.100
NF nitrogen fluoride rNF 1.317 1.417 0.100
NF nitrogen fluoride rNF 1.317 1.417 0.100
C5H6 Propellane rCC 1.596 1.696 0.100
ICl Iodine monochloride rClI 2.321 2.420 0.099
NH2OH hydroxylamine rNO 1.453 1.552 0.099
NH2OH hydroxylamine rNO 1.453 1.551 0.098
NH2OH hydroxylamine rNO 1.453 1.551 0.098
CH2NOH formaldoxime rNO 1.408 1.506 0.098
HClO4 perchloric acid rOCl 1.404 1.502 0.098
HCCl Chloromethylene rCCl 1.696 1.793 0.097
F2O Difluorine monoxide rFO 1.405 1.502 0.097
CHFClBr fluorochlorobromomethane rCCl 1.745 1.842 0.097
CHFClBr fluorochlorobromomethane rCCl 1.745 1.842 0.097
BrO Bromine monoxide rOBr 1.718 1.814 0.096
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.501 0.096
Cl2 Chlorine diatomic rClCl 1.988 2.083 0.096
FO Oxygen monofluoride rFO 1.354 1.450 0.095
FO Oxygen monofluoride rFO 1.354 1.450 0.095
ClF Chlorine monofluoride rFCl 1.628 1.724 0.095
ClF Chlorine monofluoride rFCl 1.628 1.724 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.083 0.095
C2H4O Ethylene oxide rCO 1.425 1.520 0.095
BrO Bromine monoxide rOBr 1.718 1.812 0.095
SFCl Sulfur chloride fluoride rSCl 1.994 2.089 0.095
C2H4O Ethylene oxide rCO 1.425 1.520 0.095
CCl carbon monochloride rCCl 1.649 1.744 0.095
CCl carbon monochloride rCCl 1.649 1.744 0.095
N2O4 Dinitrogen tetroxide rNN 1.782 1.876 0.094
N2O3 Dinitrogen trioxide rNN 1.864 1.958 0.094
KOH Potassium hydroxide rOH 0.912 1.006 0.094
NF nitrogen fluoride rNF 1.317 1.410 0.093
S2N2 Disulfur dinitride rNS 1.642 1.735 0.093
KCl Potassium Chloride rKCl 2.667 2.759 0.092
TeO Tellurium monoxide rOTe 1.825 1.917 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.091
C2 Carbon diatomic rCC 1.243 1.334 0.091
BrO+ Bromine monoxide cation rOBr 1.635 1.726 0.091
ClFO3 Perchloryl fluoride rClO 1.400 1.491 0.091
CH2O2 Dioxirane rCO 1.388 1.479 0.091
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.898 0.091
CH2N2 diazirine rCN 1.482 1.572 0.090
C3H8O2 1,3-Propanediol rCO 1.410 1.500 0.090
CaF Calcium monofluoride rFCa 1.967 2.056 0.089
C3H6O Propylene oxide rCO 1.436 1.525 0.089
CH2O2 Dioxirane rOO 1.516 1.604 0.088
NF2 Difluoroamino radical rNF 1.370 1.458 0.088
NF2 Difluoroamino radical rNF 1.370 1.458 0.088
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.901 0.088
C4H8O2 Ethyl acetate rCO 1.448 1.536 0.088
Si2H2 disilyne rSiSi 2.215 2.128 -0.088
SbCl3 Antimony Trichloride rSbCl 2.333 2.420 0.087
CH3NO nitrosomethane rCN 1.482 1.569 0.087
NH2F monofluoroamine rNF 1.433 1.520 0.087
HO2 Hydroperoxy radical rOO 1.331 1.417 0.087
NCl nitrogen monochloride rNCl 1.611 1.697 0.087
NO3 Nitrogen trioxide rNO 1.238 1.324 0.087
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.884 0.086
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.884 0.086
CH2BrF Methane, bromofluoro- rCBr 1.915 2.001 0.086
OPCl Phosphorus oxychloride rPCl 2.059 2.144 0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.085
N2 Nitrogen diatomic rNN 1.213 1.127 -0.085
N2 Nitrogen diatomic rNN 1.213 1.127 -0.085
N2 Nitrogen diatomic rNN 1.213 1.127 -0.085
C2H3NO Nitrosoethylene rNO 1.220 1.305 0.085
CF2Cl2 difluorodichloromethane rCCl 1.744 1.829 0.085
CF2Cl2 difluorodichloromethane rCCl 1.744 1.829 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.624 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.864 0.084
Si2H2 disilyne rSiH 1.668 1.752 0.084
C6H5NO2 Nitrobenzene rNO 1.223 1.307 0.084
NO2 Nitrogen dioxide rNO 1.193 1.278 0.084
NO2 Nitrogen dioxide rNO 1.193 1.278 0.084
NO2 Nitrogen dioxide rNO 1.193 1.278 0.084
I2 Iodine diatomic rII 2.665 2.750 0.084
I2 Iodine diatomic rII 2.665 2.750 0.084
CH3I methyl iodide rCI 2.136 2.220 0.084
CH3I methyl iodide rCI 2.136 2.220 0.084
CH2ClI chloroiodomethane rCI 2.137 2.221 0.084
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.797 0.084
NaF sodium fluoride rNaF 1.926 1.842 -0.084
NaF sodium fluoride rNaF 1.926 1.842 -0.084
AlN Aluminum nitride rNAl 1.786 1.703 -0.084
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.882 0.083
GaCl Gallium monochloride rClGa 2.202 2.285 0.083
NaOH sodium hydroxide rNaO 1.950 1.867 -0.083
CI4 tetraiodomethane rCI 2.157 2.240 0.083
SeO Selenium monoxide rSeO 1.639 1.722 0.083
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.525 0.083
GaCl Gallium monochloride rClGa 2.202 2.284 0.083
SeO Selenium monoxide rSeO 1.639 1.722 0.083
SeO Selenium monoxide rSeO 1.639 1.722 0.083
FNO2 Nitryl fluoride rNF 1.467 1.550 0.083
PCl5 Phosphorus pentachloride rPCl 2.124 2.206 0.082
CaOH Calcium monohydroxide rOCa 1.976 2.058 0.082
Cl2+ chlorine diatomic cation rClCl 1.892 1.973 0.082
Cl2+ chlorine diatomic cation rClCl 1.892 1.973 0.082
KH Potassium hydride rKH 2.243 2.324 0.082
KH Potassium hydride rKH 2.243 2.324 0.082
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.847 0.081
SCl2 Sulfur dichloride rSCl 2.013 2.094 0.081
SCl2 Sulfur dichloride rSCl 2.013 2.094 0.081
ClCOClCO Oxalyl chloride rCCl 1.744 1.825 0.081
NeH+ neon hydrogen cation rNeH 0.991 1.071 0.080
HOI Hypoiodous acid rOI 1.994 2.074 0.080
SF4 Sulfur tetrafluoride rSF 1.545 1.625 0.080
SF4 Sulfur tetrafluoride rSF 1.545 1.625 0.080
PO- phosphorus monoxide anion rOP 1.540 1.620 0.080
C2H5N Aziridine rCN 1.475 1.554 0.079
H2SO4 Sulfuric acid rSO 1.574 1.653 0.079
HOBr Hypobromous acid rBrO 1.834 1.913 0.079
HOBr Hypobromous acid rBrO 1.834 1.913 0.079
N2O3 Dinitrogen trioxide rNO 1.202 1.281 0.079
K2 Potassium diatomic rKK 3.905 3.984 0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
CF2 Difluoromethylene rCF 1.297 1.375 0.078
SiP Silicon monophosphide rSiP 2.078 2.000 -0.078
SeF4 Selenium tetrafluoride rFSe 1.682 1.760 0.078
C3H2O3 vinylene carbonate rCO 1.364 1.441 0.077
KrF2 Krypton difluoride rFKr 1.875 1.952 0.077
HClO4 perchloric acid rOCl 1.414 1.491 0.077
CF2 Difluoromethylene rCF 1.297 1.374 0.077
CF2 Difluoromethylene rCF 1.297 1.374 0.077
C2H2+ acetylene cation rCC 1.253 1.330 0.077
CH3CH2Cl Ethyl chloride rCCl 1.789 1.865 0.076
CH2I2 Diiodomethane rCI 2.135 2.211 0.076
CH3NO3 Methyl nitrate rNO 1.205 1.281 0.076
CH3NO2 Methane, nitro- rNO 1.224 1.300 0.076
CH3NO2 Methane, nitro- rNO 1.224 1.300 0.076
HOSH hydrogen thioperoxide rSO 1.662 1.737 0.076
HOF Hypofluorous acid rFO 1.442 1.518 0.076
HOF Hypofluorous acid rFO 1.442 1.517 0.075
CH2BrCl Methane, bromochloro- rCCl 1.755 1.830 0.075
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.827 0.075
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.827 0.075
GeCl Germanium monochloride rClGe 2.164 2.238 0.074
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.841 0.074
HNO3 Nitric acid rNO 1.211 1.285 0.074
HNO3 Nitric acid rNO 1.211 1.285 0.074
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.504 0.074
FNO3 Fluorine nitrate rFO 1.409 1.483 0.074
SeO2 Selenium dioxide rSeO 1.607 1.681 0.074
SeO2 Selenium dioxide rSeO 1.607 1.681 0.074
CCl2O Phosgene rCCl 1.737 1.810 0.074
GeCl Germanium monochloride rClGe 2.164 2.238 0.074
AsF5 Arsenic pentafluoride rAsF 1.656 1.730 0.074
HF+ hydrogen fluoride cation rHF 1.014 1.088 0.073
HF+ hydrogen fluoride cation rHF 1.014 1.088 0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
FNO2 Nitryl fluoride rNO 1.180 1.253 0.073
HN3 hydrogen azide rNH 0.975 1.047 0.072
C4H8O2 1,3-Dioxane rCO 1.393 1.465 0.072
C3H4N2 1H-Pyrazole rNN 1.351 1.423 0.072
N2O4 Dinitrogen tetroxide rNO 1.190 1.262 0.072
HN3 hydrogen azide rNH 0.975 1.047 0.072
HNO Nitrosyl hydride rNO 1.209 1.281 0.072
GaH Gallium monohydride rGaH 1.663 1.735 0.072
HCF Fluoromethylene rCF 1.305 1.377 0.072
HNO Nitrosyl hydride rNO 1.209 1.281 0.072
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.868 0.072
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.868 0.072
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.868 0.072
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.868 0.072
CH2CHCH2F Allyl Fluoride rCF 1.370 1.441 0.071
CH2CHCH2F Allyl Fluoride rCF 1.370 1.441 0.071
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.865 0.071
FNO Nitrosyl fluoride rNO 1.136 1.207 0.071
FNO Nitrosyl fluoride rNO 1.136 1.207 0.071
OH+ hydoxyl cation rOH 1.029 1.100 0.071
OH+ hydoxyl cation rOH 1.029 1.100 0.071
OH+ hydoxyl cation rOH 1.029 1.100 0.071
CH3NO nitrosomethane rNO 1.211 1.282 0.071
GaH Gallium monohydride rGaH 1.663 1.734 0.071
CF Fluoromethylidyne rCF 1.276 1.347 0.071
CF Fluoromethylidyne rCF 1.276 1.347 0.071
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.477 0.070
SF2 sulfur difluoride rSF 1.587 1.657 0.070
SF2 sulfur difluoride rSF 1.587 1.657 0.070
NaBr Sodium Bromide rNaBr 2.502 2.432 -0.070
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.863 0.070
CH3OCHO methyl formate rCO 1.437 1.507 0.070
BrF Bromine monofluoride rFBr 1.759 1.828 0.069
BrF Bromine monofluoride rFBr 1.759 1.828 0.069
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.576 0.069
C3H8O2 Methane, dimethoxy- rCO 1.382 1.451 0.069
CH2N2 diazirine rNN 1.228 1.297 0.069
FCO Carbonyl fluoride rCF 1.326 1.395 0.069
CBr Carbon monobromide rCBr 1.821 1.890 0.069
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.867 0.069
C4H2O3 Maleic Anhydride rCO 1.386 1.455 0.069
CHOOCHO diformyl ether rCO 1.364 1.433 0.069
F2SO Thionyl Fluoride rFS 1.585 1.654 0.069
FNO3 Fluorine nitrate rNO 1.184 1.253 0.069
FSN Thiazyl fluoride rFS 1.643 1.712 0.069
NSe Nitrogen monoselenide rNSe 1.652 1.720 0.069
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.858 0.068
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.858 0.068
SSO Disulfur monoxide rSO 1.456 1.524 0.068
SSO Disulfur monoxide rSO 1.456 1.524 0.068
C4H10O Propane, 2-methoxy- rCO 1.422 1.490 0.068
SCl sulfur monochloride rSCl 1.975 2.043 0.068
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.864 0.068
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.864 0.068
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.864 0.068
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.864 0.068
SCl sulfur monochloride rSCl 1.975 2.043 0.068
SCl sulfur monochloride rSCl 1.975 2.043 0.068
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.772 0.068
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.283 0.068
SO3 Sulfur trioxide rSO 1.418 1.485 0.067
SO3 Sulfur trioxide rSO 1.418 1.485 0.067
C3F8 perfluoropropane rCF 1.330 1.397 0.067
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.420 0.067
BrCl Bromine monochloride rClBr 2.136 2.203 0.067
BrCl Bromine monochloride rClBr 2.136 2.203 0.067
HF Hydrogen fluoride rHF 0.917 0.984 0.067
HF Hydrogen fluoride rHF 0.917 0.984 0.067
DF Hydrofluoric acid-d rDF 0.917 0.984 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.842 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.865 0.066
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.865 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.482 0.066
XeF4 Xenon tetrafluoride rFXe 1.935 2.000 0.066
FSSF Difluorodisulfane rFS 1.635 1.701 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.847 0.065
C4H10O Ethoxy ethane rCO 1.411 1.476 0.065
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.881 0.065
SF Monosulfur monofluoride rSF 1.599 1.665 0.065
SF Monosulfur monofluoride rSF 1.599 1.665 0.065
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.141 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH3ONO Methyl nitrite rNO 1.182 1.247 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.815 0.065
NO Nitric oxide rNO 1.154 1.219 0.065
NO Nitric oxide rNO 1.154 1.219 0.065
NO Nitric oxide rNO 1.154 1.219 0.065
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.829 0.065
HNO3 Nitric acid rNO 1.199 1.264 0.065
HNO3 Nitric acid rNO 1.199 1.264 0.065
HSSSH trisulfane rSS 2.053 2.118 0.065
HSSSH trisulfane rSS 2.053 2.118 0.065
SO2 Sulfur dioxide rSO 1.432 1.497 0.064
SO2 Sulfur dioxide rSO 1.432 1.496 0.064
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.102 0.064
IF Iodine monofluoride rFI 1.910 1.974 0.064
OH Hydroxyl radical rOH 0.970 1.033 0.064
OH Hydroxyl radical rOH 0.970 1.033 0.064
XeF2 Xenon difluoride rFXe 1.974 2.038 0.064
DO Hydroxyl-d rDO 0.970 1.033 0.064
CH3OCHO methyl formate rCO 1.334 1.398 0.064
HSSSH trisulfane rSS 2.053 2.117 0.064
HSSSH trisulfane rSS 2.053 2.117 0.064
HSSSH trisulfane rSS 2.054 2.118 0.064
HSSSH trisulfane rSS 2.054 2.118 0.064
CH3COF Acetyl fluoride rCF 1.348 1.411 0.063
F2 Fluorine diatomic rFF 1.412 1.475 0.063
F2 Fluorine diatomic rFF 1.412 1.475 0.063
PCl3 Phosphorus trichloride rPCl 2.043 2.106 0.063
FNO Nitrosyl fluoride rNF 1.512 1.575 0.063
HOF Hypofluorous acid rOH 0.960 1.023 0.063
CaOH Calcium monohydroxide rOH 0.930 0.993 0.063
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.828 0.063
HSSSH trisulfane rSS 2.054 2.117 0.063
HSSSH trisulfane rSS 2.054 2.117 0.063
FNO Nitrosyl fluoride rNF 1.512 1.575 0.063
HOF Hypofluorous acid rOH 0.960 1.023 0.063
BrNO Nitrosyl bromide rNO 1.146 1.209 0.063
ClF5 chlorinepentafluoride rFCl 1.650 1.713 0.063
N2O3 Dinitrogen trioxide rNO 1.142 1.205 0.063
Cl3PO Phosphoryl chloride rPCl 1.989 2.051 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
HNO2 Nitrous acid rNO 1.169 1.231 0.062
PF+ phosphorus monofluoride cation rFP 1.500 1.562 0.062
CH2Cl2 Methylene chloride rCCl 1.767 1.829 0.062
N2O Nitrous oxide rNO 1.184 1.246 0.062
N2O Nitrous oxide rNO 1.184 1.246 0.062
N2O Nitrous oxide rNO 1.184 1.246 0.062
HCF Fluoromethylene rCF 1.305 1.367 0.062
CH2Cl2 Methylene chloride rCCl 1.767 1.829 0.062
HCF Fluoromethylene rCF 1.305 1.367 0.062
CHCl3 Chloroform rCCl 1.762 1.824 0.062
CHCl3 Chloroform rCCl 1.762 1.824 0.062
Cu2 Copper diatomic rCuCu 2.220 2.281 0.062
S8 Octasulfur rSS 2.059 2.120 0.061
HOCH2COOH Hydroxyacetic acid rOH 0.956 1.017 0.061
C4H8O2 Ethyl acetate rCO 1.345 1.406 0.061
AsCl3 Arsenous trichloride rClAs 2.166 2.227 0.061
C6H5Cl chlorobenzene rCCl 1.725 1.786 0.061
F2SO Thionyl Fluoride rOS 1.413 1.473 0.061
CH3OCH3 Dimethyl ether rCO 1.411 1.471 0.060
CH3OCH3 Dimethyl ether rCO 1.411 1.471 0.060
C2F6 hexafluoroethane rCF 1.320 1.380 0.060
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.770 0.060
CH3Cl Methyl chloride rCCl 1.785 1.846 0.060
SO+ sulfur monoxide cation rOS 1.424 1.484 0.060
SO+ sulfur monoxide cation rOS 1.424 1.484 0.060
N2H4 Hydrazine rNN 1.446 1.506 0.060
N2H4 Hydrazine rNN 1.446 1.506 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
CH3Cl Methyl chloride rCCl 1.785 1.845 0.060
CH3Cl Methyl chloride rCCl 1.785 1.845 0.060
CCl4 Carbon tetrachloride rCCl 1.767 1.827 0.060
CCl4 Carbon tetrachloride rCCl 1.767 1.827 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
CH3NO3 Methyl nitrate rNO 1.208 1.268 0.060
HNO2 Nitrous acid rOH 0.959 1.018 0.059
CH2CHCH2F Allyl Fluoride rCF 1.382 1.441 0.059
CH2CHCH2F Allyl Fluoride rCF 1.382 1.441 0.059
Ne2+ Neon diatomic cation rNeNe 1.765 1.824 0.059
F3NO Nitrogen trifluoride oxide rNO 1.158 1.217 0.059
SSO Disulfur monoxide rSS 1.884 1.943 0.059
SFCl Sulfur chloride fluoride rFS 1.606 1.665 0.059
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.801 0.059
H2O3 Hydrogen trioxide rOH 0.963 1.022 0.059
C2H6O2 1,2-Ethanediol rOH 0.950 1.009 0.059
PCl5 Phosphorus pentachloride rPCl 2.020 2.079 0.059
C2H4S Thiirane rCS 1.815 1.873 0.058
C2H4S Thiirane rCS 1.815 1.873 0.058
CF2O Carbonic difluoride rCF 1.312 1.370 0.058
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.862 0.058
C4H6O2 2,3-Butanedione rCC 1.507 1.565 0.058
CF2O Carbonic difluoride rCF 1.312 1.370 0.058
HOBr Hypobromous acid rOH 0.961 1.019 0.058
HOBr Hypobromous acid rOH 0.961 1.019 0.058
GeCl2 Germanium dichloride rClGe 2.186 2.244 0.058
HPO Hydrogen phosphorus oxide rPH 1.433 1.491 0.058
HFCO formyl fluoride rCF 1.338 1.396 0.058
ClNO Nitrosyl chloride rNO 1.139 1.197 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
HCOOH Formic acid rCO 1.343 1.401 0.058
C4H4O Furan rCO 1.362 1.420 0.058
IBr Iodine monobromide rBrI 2.469 2.527 0.058
NH Imidogen rNH 1.034 1.092 0.058
NH Imidogen rNH 1.034 1.092 0.058
C4H4O Furan rCO 1.362 1.420 0.058
C5H8O Cyclopentanone rCC 1.504 1.562 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
CHF3 Methane, trifluoro- rCF 1.328 1.386 0.057
ClNO Nitrosyl chloride rNO 1.139 1.196 0.057
SbH3 Stibine rSbH 1.700 1.757 0.057
CHF3 Methane, trifluoro- rCF 1.328 1.386 0.057
LiS Lithium monosulfide rLiS 2.150 2.207 0.057
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.876 0.057
HNO3 Nitric acid rOH 0.964 1.021 0.057
HNO3 Nitric acid rOH 0.964 1.021 0.057
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.867 0.057
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.405 0.057
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.405 0.057
CH2F2 Methane, difluoro- rCF 1.351 1.408 0.057
C2H6O2S Dimethyl sulfone rSO 1.431 1.488 0.057
C2H6O2S Dimethyl sulfone rSO 1.431 1.488 0.057
CH3ONO Methyl nitrite rCO 1.437 1.494 0.057
CH2F2 Methane, difluoro- rCF 1.351 1.407 0.057
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.847 0.057
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.847 0.057
GeO Germanium monoxide rOGe 1.625 1.681 0.057
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
GeO Germanium monoxide rOGe 1.625 1.681 0.056
C3H6S3 1,3,5-Trithiane rCS 1.801 1.857 0.056
N2O3 Dinitrogen trioxide rNO 1.217 1.273 0.056
HOSH hydrogen thioperoxide rOH 0.961 1.017 0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.874 -0.056
CH3OC2H5 Ethane, methoxy- rCO 1.415 1.471 0.056
PO2 Phosphorus dioxide rPO 1.467 1.522 0.056
Si2 Silicon diatomic rSiSi 2.246 2.302 0.056
C3O2 Carbon suboxide rCO 1.146 1.202 0.056
GeF4 Germanium tetrafluoride rFGe 1.670 1.726 0.056
C3O2 Carbon suboxide rCO 1.146 1.202 0.056
TeH Telluryl radical rHTe 1.656 1.712 0.056
C2H6O2 1,2-Ethanediol rCO 1.420 1.476 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
CH2NOH formaldoxime rOH 0.956 1.012 0.056
GeF4 Germanium tetrafluoride rFGe 1.670 1.726 0.056
CF3 Trifluoromethyl radical rCF 1.318 1.374 0.056
CF3 Trifluoromethyl radical rCF 1.318 1.374 0.056
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
HO2 Hydroperoxy radical rOH 0.971 1.026 0.056
CH3NO3 Methyl nitrate rCO 1.437 1.493 0.056
H2O+ water cation rOH 0.999 1.055 0.056
H2O+ water cation rOH 0.999 1.055 0.056
NH Imidogen rNH 1.036 1.092 0.055
NH Imidogen rNH 1.036 1.092 0.055
C3H6O 2-Propen-1-ol rCO 1.428 1.483 0.055
H2S2 Disulfane rSS 2.056 2.112 0.055
H2S2 Disulfane rSS 2.056 2.112 0.055
CH3CHNOH Acetaldoxime rOH 0.956 1.011 0.055
GeH3CH3 methyl germane rCGe 1.945 2.001 0.055
C3H6S Thietane rCS 1.847 1.902 0.055
CH3CH2SH ethanethiol rCS 1.820 1.875 0.055
CH3CH2SH ethanethiol rCS 1.820 1.875 0.055
NH Imidogen rNH 1.034 1.089 0.055
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.495 0.055
C3H7SH 1-Propanethiol rCS 1.820 1.875 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
CH3OH Methyl alcohol rOH 0.956 1.011 0.055
LiCl lithium chloride rLiCl 2.021 2.075 0.055
LiCl lithium chloride rLiCl 2.021 2.075 0.055
H2Te Hydrogen Telluride rHTe 1.651 1.706 0.055
CH3OH Methyl alcohol rOH 0.956 1.011 0.055
H2O Water rOH 0.958 1.012 0.054
CF3COOH trifluoroacetic acid rCF 1.325 1.379 0.054
SeCl2 Selenium Dichloride rClSe 2.157 2.211 0.054
CH3OH Methyl alcohol rOH 0.956 1.010 0.054
H2O Water rOH 0.958 1.012 0.054
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.782 0.054
S2 Sulfur diatomic rSS 1.889 1.943 0.054
SiI4 silicon tetraiodide rSiI 2.432 2.486 0.054
ICN Cyanogen iodide rCI 1.992 2.046 0.054
C2H6O2S Dimethyl sulfone rCS 1.777 1.831 0.054
C2H6O2S Dimethyl sulfone rCS 1.777 1.831 0.054
CH3CHNOH Acetaldoxime rOH 0.956 1.010 0.054
NS Mononitrogen monosulfide rNS 1.497 1.551 0.054
ClNO2 Nitryl chloride rNO 1.202 1.256 0.054
C2H5Br Ethyl bromide rCBr 1.950 2.004 0.054
C2H5Br Ethyl bromide rCBr 1.950 2.004 0.054
CH3SeCH3 dimethylselenide rCSe 1.943 1.997 0.054
GeH germylidene rGeH 1.588 1.642 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.054
FCN Cyanogen fluoride rCF 1.262 1.316 0.054
HCOOH Formic acid rCO 1.343 1.396 0.053
HCOOH Formic acid rCO 1.343 1.396 0.053
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.268 0.053
C2H3Cl Ethene, chloro- rCCl 1.726 1.779 0.053
GeF+ Germanium monofluoride cation rFGe 1.665 1.719 0.053
HCOOH Formic acid rCO 1.343 1.396 0.053
CH3Br methyl bromide rCBr 1.934 1.987 0.053
CH3Br methyl bromide rCBr 1.934 1.987 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.393 0.053
SO2F2 Sulfuryl fluoride rOS 1.405 1.458 0.053
NH Imidogen rNH 1.036 1.089 0.053
GeH germylidene rGeH 1.588 1.641 0.053
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
CF4 Carbon tetrafluoride rCF 1.315 1.368 0.053
BCl boron monochloride rBCl 1.719 1.772 0.052
CF3COOH trifluoroacetic acid rOH 0.960 1.012 0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
CH3NO2 Methane, nitro- rCN 1.489 1.541 0.052
GeS Germanium monosulfide rSGe 2.012 2.064 0.052
BF Boron monofluoride rBF 1.267 1.319 0.052
CH3NO2 Methane, nitro- rCN 1.489 1.541 0.052
GeH3F monofluorogermane rGeH 1.515 1.567 0.052
BF Boron monofluoride rBF 1.267 1.319 0.052
MgCl magnesium monochloride rMgCl 2.199 2.251 0.052
C3H6O3 1,3,5-Trioxane rCO 1.421 1.472 0.052
BrF5 bromine pentafluoride rFBr 1.774 1.826 0.052
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.090 0.052
N2H2 (E)-diazene rNN 1.252 1.303 0.051
N2H2 (E)-diazene rNN 1.252 1.303 0.051
CSe Carbon monoselenide rCSe 1.676 1.728 0.051
BrF3 Bromine trifluoride rFBr 1.810 1.861 0.051
BH3NH3 borane ammonia rBN 1.645 1.697 0.051
SF6 Sulfur Hexafluoride rSF 1.561 1.612 0.051
SF6 Sulfur Hexafluoride rSF 1.561 1.612 0.051
C4H6O2 2,3-Butanedione rCC 1.507 1.558 0.051
CH2CF2 Ethene, 1,1-difluoro- rCF 1.315 1.366 0.051
HOI Hypoiodous acid rOH 0.967 1.018 0.051
B4H10 Tetraborane(10) rHB 1.484 1.433 -0.051
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.769 0.051
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.780 0.051
BH3NH3 borane ammonia rBN 1.645 1.696 0.051
CH3CH2SH ethanethiol rCS 1.820 1.871 0.051
CSe Carbon monoselenide rCSe 1.676 1.727 0.051
HI Hydrogen iodide rHI 1.609 1.660 0.051
HI Hydrogen iodide rHI 1.609 1.660 0.051
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.858 0.051
FSSF Difluorodisulfane rSS 1.890 1.941 0.051
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.415 0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.415 0.051
C4H6O Cyclobutanone rCC 1.527 1.578 0.051
GaP Gallium monophosphide rPGa 2.240 2.291 0.051
GaP Gallium monophosphide rPGa 2.240 2.291 0.051
GaP Gallium monophosphide rPGa 2.240 2.291 0.051
GaP Gallium monophosphide rPGa 2.240 2.291 0.051
BH3NH3 borane ammonia rBN 1.645 1.696 0.051
S3 Sulfur trimer rSS 1.917 1.968 0.051
S3 Sulfur trimer rSS 1.917 1.968 0.051
C6H5OH phenol rOH 0.956 1.007 0.051
C4H8O2 1,3-Dioxane rCO 1.439 1.489 0.050
S2 Sulfur diatomic rSS 1.889 1.940 0.050
S2 Sulfur diatomic rSS 1.889 1.940 0.050
NH2OH hydroxylamine rOH 0.962 1.012 0.050
NH2OH hydroxylamine rOH 0.962 1.012 0.050
C3H8O2 Propylene glycol rCO 1.420 1.470 0.050
C3H6O 2-Propen-1-ol rOH 0.960 1.010 0.050
NH2OH hydroxylamine rOH 0.962 1.012 0.050
Se2 Selenium diatomic rSeSe 2.166 2.216 0.050
C5H7N Cyclobutanecarbonitrile rCC 1.551 1.601 0.050
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.854 0.050
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.456 0.050
AsF3 Arsenic trifluoride rAsF 1.706 1.756 0.050
F2CCCF2 tetrafluoroallene rCF 1.320 1.370 0.050
749 molecules.