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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H4N2 1H-Imidazole rCH 1.079 4.256 3.177
C5H8 Ethenylcyclopropane rCC 1.475 3.816 2.341
C3H4N2 1H-Imidazole rNH 0.998 3.193 2.195
C3H4N2 1H-Imidazole rCH 1.078 3.196 2.119
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.510 1.978
H2SO4 Sulfuric acid rOH 0.970 2.914 1.944
C4H8S Thiophene, tetrahydro- rCC 1.532 3.346 1.814
LiOH lithium hydroxide rOH 0.969 2.561 1.592
C3H4N2 1H-Imidazole rCN 1.364 2.794 1.430
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.540 1.425
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.455 1.338
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C3H4N2 1H-Imidazole rCH 1.079 2.282 1.204
HBO Boron hydride oxide rBO 1.200 2.395 1.195
H2ONH3 Water Ammonia Dimer rNH 2.983 2.063 -0.920
C3H4N2 1H-Imidazole rCN 1.314 2.176 0.862
C3H4N2 1H-Imidazole rCN 1.377 2.228 0.850
C3H4N2 1H-Imidazole rCN 1.382 2.207 0.825
VO Vanadium monoxide rVO 1.589 0.768 -0.821
CH3CH2SH ethanethiol rCH 1.095 1.873 0.778
CH3CH2SH ethanethiol rCH 1.095 1.868 0.773
CH3CH2SH ethanethiol rCH 1.095 1.860 0.765
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.201 0.755
C4H8S Thiophene, tetrahydro- rCH 1.117 1.865 0.748
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.203 0.711
ONNO NO dimer rNN 2.236 1.557 -0.679
Na2Cl2 Disodium dichloride rNaCl 2.584 3.243 0.659
Ne2 Neon dimer rNeNe 3.100 2.477 -0.623
C3H6O 2-Propen-1-ol rOH 0.960 1.513 0.553
C3H6O 2-Propen-1-ol rOH 0.960 1.509 0.549
Ar2 Argon dimer rArAr 3.758 4.301 0.543
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 3.149 0.476
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.555 0.464
C4H6O2 2,3-Butanedione rCH 1.114 1.570 0.456
C4H6O2 2,3-Butanedione rCH 1.114 1.570 0.456
C4H6O2 2,3-Butanedione rCH 1.114 1.566 0.452
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH2SH ethanethiol rCH 1.089 1.537 0.448
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.092 1.537 0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.533 0.441
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.488 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
Al2 Aluminum diatomic rAlAl 2.701 3.125 0.424
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
C4H6O2 2,3-Butanedione rCH 1.114 1.502 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.029 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
C4H8S Thiophene, tetrahydro- rCS 1.835 2.183 0.348
CH3CH2SH ethanethiol rCC 1.528 1.873 0.345
CH3CH2SH ethanethiol rCC 1.528 1.868 0.340
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.426 0.339
CH3CH2SH ethanethiol rCC 1.528 1.860 0.332
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
C3H3NO Oxazole rCH 1.075 1.402 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.666 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.524 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.414 0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
CH3CH2SH ethanethiol rCS 1.820 1.537 -0.283
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.536 -0.260
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.538 -0.258
ZnS Zinc sulfide rSZn 2.046 2.266 0.220
C2H6O2S Dimethyl sulfone rSO 1.431 1.647 0.216
B2F4 Diboron tetrafluoride rBB 1.720 1.506 -0.214
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
B2 Boron diatomic rBB 1.590 1.383 -0.207
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
ClF3 Chlorine trifluoride rFCl 1.597 1.797 0.200
ClF3 Chlorine trifluoride rFCl 1.597 1.797 0.200
C2H6O2S Dimethyl sulfone rCS 1.777 1.580 -0.197
He2+ helium dimer cation rHeHe 1.081 1.271 0.190
C4H4N2O2 Uracil rHN 0.836 1.017 0.181
C5H8 Ethenylcyclopropane rCC 1.334 1.510 0.176
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
B2Cl4 Diboron tetrachloride rBB 1.702 1.539 -0.163
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
C4H4N2O2 Uracil rHC 0.931 1.088 0.157
ClNO2 Nitryl chloride rNCl 1.840 1.995 0.155
CH3CH2O Ethoxy radical rCC 1.521 1.372 -0.149
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Al2 Aluminum diatomic rAlAl 2.701 2.553 -0.148
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CaCl calcium monochloride rClCa 2.437 2.583 0.146
HClO4 perchloric acid rOCl 1.641 1.785 0.144
C4H4N2O2 Uracil rHN 0.877 1.020 0.143
Cu2 Copper dimer rCuCu 2.220 2.079 -0.141
ClS2 Sulfur chloride rSCl 2.071 2.211 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
K2 Potassium dimer rKK 3.905 4.044 0.139
BH3NH3 borane ammonia rHB 1.206 1.067 -0.138
CaH Calcium monohydride rHCa 2.003 2.141 0.138
ClFO3 Perchloryl fluoride rFCl 1.598 1.736 0.138
CaH Calcium monohydride rHCa 2.003 2.140 0.138
CaH Calcium monohydride rHCa 2.003 2.140 0.138
HOCO+ Hydrocarboxyl cation rCO 1.209 1.345 0.137
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
C4H4N2O2 Uracil rHC 0.957 1.092 0.135
C2 Carbon diatomic rCC 1.243 1.374 0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.109 -0.131
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
Ne2+ Neon dimer cation rNeNe 1.765 1.894 0.129
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.129
S2Cl2 Disulfur dichloride rSCl 2.057 2.185 0.128
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.158 0.128
SOCl2 thionyl chloride rSCl 2.076 2.203 0.127
PF3 Phosphorus trifluoride rFP 1.561 1.686 0.125
B2F4 Diboron tetrafluoride rBF 1.317 1.442 0.125
AlN Aluminum nitride rNAl 1.786 1.909 0.123
NO3 Nitrogen trioxide rNO 1.238 1.358 0.120
NF3 Nitrogen trifluoride rNF 1.365 1.483 0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.982 0.118
ClNO2 Nitryl chloride rNCl 1.840 1.956 0.116
LiK Lithium Potassium rLiK 3.270 3.385 0.115
CaOH Calcium monohydroxide rOCa 1.976 2.090 0.114
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
N2O4 Dinitrogen tetroxide rNN 1.782 1.894 0.112
Ne2 Neon dimer rNeNe 3.100 2.989 -0.111
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
ClFO3 Perchloryl fluoride rFCl 1.598 1.707 0.109
CaOH Calcium monohydroxide rOCa 1.976 2.084 0.108
CH3OCl methyl hypochlorite rOCl 1.674 1.781 0.107
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.931 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.105
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.105
BrF5 bromine pentafluoride rFBr 1.689 1.793 0.104
CO Carbon monoxide rCO 1.128 1.232 0.104
NO3 Nitrogen trioxide rNO 1.238 1.339 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.797 0.100
ClF3 Chlorine trifluoride rFCl 1.697 1.797 0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.898 0.095
H2SO4 Sulfuric acid rSO 1.574 1.668 0.094
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.875 0.094
HClO4 perchloric acid rOCl 1.404 1.497 0.093
AlN Aluminum nitride rNAl 1.786 1.693 -0.093
OClO Chlorine dioxide rClO 1.470 1.562 0.092
OClO Chlorine dioxide rClO 1.470 1.562 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
Cl2 Chlorine diatomic rClCl 1.988 2.079 0.091
K2 Potassium dimer rKK 3.905 3.996 0.091
CuO Copper Monoxide rCuO 1.724 1.634 -0.091
Cl2 Chlorine diatomic rClCl 1.988 2.078 0.091
SO2F2 Sulfuryl fluoride rFS 1.530 1.620 0.090
BrCl Bromine monochloride rClBr 2.136 2.226 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.810 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
C3H3NO Oxazole rCN 1.395 1.308 -0.088
C12H8 biphenylene rCC 1.524 1.437 -0.087
Cl2+ chlorine diatomic cation rClCl 1.892 1.978 0.087
C12H8 biphenylene rCC 1.432 1.518 0.086
KCl Potassium Chloride rKCl 2.667 2.753 0.086
ClFO3 Perchloryl fluoride rClO 1.400 1.486 0.086
C3H4O Cyclopropanone rCO 1.191 1.277 0.086
ClNO Nitrosyl chloride rNCl 1.975 2.061 0.086
SCl2 Sulfur dichloride rSCl 2.014 2.100 0.086
SCl2 Sulfur dichloride rSCl 2.014 2.100 0.086
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.499 0.085
CaF Calcium monofluoride rFCa 1.967 2.052 0.085
PCl5 Phosphorus pentachloride rPCl 2.124 2.209 0.085
C12H8 biphenylene rCC 1.432 1.517 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.487 0.085
C3H3N3 1,3,5-Triazine rCN 1.338 1.423 0.085
PCl5 Phosphorus pentachloride rPCl 2.020 2.104 0.084
CuO Copper Monoxide rCuO 1.724 1.640 -0.084
CHF2Cl difluorochloromethane rCCl 1.747 1.830 0.083
BC boron monocarbide rBC 1.491 1.408 -0.083
AsCl3 Arsenous trichloride rClAs 2.166 2.248 0.082
S8 Octasulfur rSS 2.059 1.977 -0.082
Cl3PO Phosphoryl chloride rPCl 1.989 2.071 0.082
KCl Potassium Chloride rKCl 2.667 2.748 0.081
N2O4 Dinitrogen tetroxide rNN 1.782 1.863 0.081
BrCl Bromine monochloride rClBr 2.136 2.217 0.081
SF4 Sulfur tetrafluoride rSF 1.545 1.626 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
CHCl3 Chloroform rCCl 1.762 1.682 -0.080
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.870 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
PCl3 Phosphorus trichloride rPCl 2.043 2.122 0.079
Br2 Bromine diatomic rBrBr 2.281 2.360 0.079
FNO3 Fluorine nitrate rNO 1.507 1.586 0.079
CH3COCl Acetyl Chloride rCCl 1.798 1.876 0.078
Cl2O Dichlorine monoxide rClO 1.696 1.774 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CuF Copper monofluoride rCuF 1.745 1.667 -0.078
LiK Lithium Potassium rLiK 3.270 3.348 0.078
HOCO+ Hydrocarboxyl cation rCO 1.140 1.218 0.078
MgOH magnesium hydroxide rMgO 1.767 1.845 0.078
MgOH magnesium hydroxide rMgO 1.767 1.845 0.078
F2SO Thionyl Fluoride rFS 1.585 1.663 0.077
SCl sulfur monochloride rSCl 1.975 2.053 0.077
SCl sulfur monochloride rSCl 1.975 2.052 0.077
SCl sulfur monochloride rSCl 1.975 2.052 0.077
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.890 0.077
CH3ONO Methyl nitrite rNO 1.398 1.474 0.076
CCl2 dichloromethylene rCCl 1.711 1.787 0.076
GeCl Germanium monochloride rClGe 2.164 2.239 0.076
S8 Octasulfur rSS 2.059 2.135 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
SSO Disulfur monoxide rSS 1.884 1.960 0.075
HOCl hypochlorous acid rClO 1.691 1.766 0.075
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.874 0.075
NCl nitrogen monochloride rNCl 1.611 1.686 0.075
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.854 0.073
C4H10O Ethoxy ethane rCO 1.411 1.484 0.073
CF3Br Bromotrifluoromethane rCBr 1.923 1.996 0.073
PBr3 Phosphorus tribromide rPBr 2.220 2.293 0.073
HClO4 perchloric acid rOCl 1.414 1.486 0.072
GeCl Germanium monochloride rClGe 2.164 2.236 0.072
GaCl Gallium monochloride rClGa 2.202 2.274 0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
SeS Selenium monosulfide rSSe 2.037 2.108 0.072
C3H4O Cyclopropanone rCH 1.086 1.015 -0.071
HOBr Hypobromous acid rBrO 1.834 1.905 0.071
HOBr Hypobromous acid rBrO 1.834 1.905 0.071
Br2 Bromine diatomic rBrBr 2.281 2.352 0.071
BrF5 bromine pentafluoride rFBr 1.774 1.845 0.071
Se2 Selenium diatomic rSeSe 2.166 2.237 0.071
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.109 0.071
S2 Sulfur diatomic rSS 1.889 1.960 0.070
H2S2 Disulfane rSS 2.056 2.127 0.070
ClFO3 Perchloryl fluoride rClO 1.400 1.470 0.070
CF2Cl2 difluorodichloromethane rCCl 1.744 1.814 0.070
PF+ phosphorus monofluoride cation rFP 1.500 1.570 0.070
CH2FCl fluorochloromethane rCCl 1.762 1.832 0.070
CuF Copper monofluoride rCuF 1.745 1.676 -0.069
BrF3 Bromine trifluoride rFBr 1.721 1.790 0.069
PCl5 Phosphorus pentachloride rPCl 2.124 2.193 0.069
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.424 -0.068
P2+ phosphorus dimer cation rPP 1.986 2.054 0.068
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.834 0.068
SF6 Sulfur Hexafluoride rSF 1.561 1.629 0.068
Se2 Selenium diatomic rSeSe 2.166 2.233 0.067
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.847 0.067
C3H7SH 1-Propanethiol rSH 1.336 1.269 -0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.067
ClF Chlorine monofluoride rFCl 1.628 1.695 0.067
CO Carbon monoxide rCO 1.128 1.195 0.066
P2H4 H2PPH2 rPP 2.219 2.285 0.066
NCl nitrogen monochloride rNCl 1.611 1.676 0.065
Si2 Silicon diatomic rSiSi 2.246 2.181 -0.065
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.141 0.065
C2H6O2S Dimethyl sulfone rCS 1.777 1.842 0.065
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.009 0.065
Na2 Sodium diatomic rNaNa 3.079 3.144 0.065
BrF3 Bromine trifluoride rFBr 1.810 1.875 0.065
CF3Br Bromotrifluoromethane rCBr 1.923 1.988 0.065
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.095 0.065
BrO Bromine monoxide rOBr 1.718 1.782 0.064
BrO Bromine monoxide rOBr 1.718 1.782 0.064
C2H5Br Ethyl bromide rCBr 1.950 2.014 0.064
SiCl Clorosilylidyne rSiCl 2.061 2.126 0.064
CHF2Cl difluorochloromethane rCCl 1.747 1.811 0.064
PCl phosphorus chloride rPCl 2.018 2.082 0.064
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.831 0.064
SF2 sulfur difluoride rSF 1.587 1.652 0.064
PBr3 Phosphorus tribromide rPBr 2.220 2.284 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
BrF5 bromine pentafluoride rFBr 1.689 1.753 0.064
PF5 Phosphorus pentafluoride rFP 1.577 1.640 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
HNO3 Nitric acid rNO 1.406 1.469 0.063
CH3COCl Acetyl Chloride rCCl 1.798 1.861 0.063
PO- phosphorus monoxide anion rOP 1.540 1.602 0.062
SO3 Sulfur trioxide rSO 1.418 1.480 0.062
C2Cl4 Tetrachloroethylene rCC 1.354 1.416 0.062
NaOH sodium hydroxide rNaO 1.950 2.012 0.062
GeCl2 Germanium dichloride rClGe 2.186 2.248 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
SF5Cl sulfur chloropentafluoride rFS 1.576 1.638 0.062
AlCl Aluminum monochloride rAlCl 2.130 2.192 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
ClS2 Sulfur chloride rSS 1.906 1.968 0.062
C2H5Br Ethyl bromide rCBr 1.950 2.012 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
BH3NH3 borane ammonia rHN 1.010 0.949 -0.061
GeCl2 Germanium dichloride rClGe 2.186 2.247 0.061
CF2Cl2 difluorodichloromethane rCCl 1.744 1.805 0.061
SiP Silicon monophosphide rSiP 2.078 2.017 -0.061
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
BrNO Nitrosyl bromide rNBr 2.140 2.200 0.060
NaLi lithium sodium rLiNa 2.889 2.949 0.060
PF+ phosphorus monofluoride cation rFP 1.500 1.561 0.060
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.086 0.060
GaCl Gallium monochloride rClGa 2.202 2.262 0.060
HPO HPO rPH 1.433 1.493 0.060
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.876 0.060
C2H6O2S Dimethyl sulfone rSO 1.431 1.490 0.059
SeS Selenium monosulfide rSSe 2.037 2.096 0.059
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.849 0.059
SF6 Sulfur Hexafluoride rSF 1.561 1.620 0.059
SiCl2 Dichlorosilylene rSiCl 2.076 2.135 0.059
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
CH3CH2Cl Ethyl chloride rCCl 1.789 1.847 0.059
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
SSO Disulfur monoxide rSO 1.456 1.514 0.058
HNO2 Nitrous acid rNO 1.442 1.500 0.058
SeO Selenium monoxide rSeO 1.639 1.697 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
S2Cl2 Disulfur dichloride rSCl 2.057 2.114 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.861 0.057
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.856 0.057
CHBr3 bromoform rCBr 1.924 1.981 0.057
HN3 hydrogen azide rNH 0.975 1.032 0.057
PF5 Phosphorus pentafluoride rPF 1.534 1.591 0.057
C6H5Cl chlorobenzene rCCl 1.725 1.782 0.057
KH Potassium hydride rHK 2.243 2.299 0.057
BrF Bromine monofluoride rFBr 1.759 1.816 0.057
SeO Selenium monoxide rSeO 1.639 1.696 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
BrF Bromine monofluoride rFBr 1.759 1.815 0.056
PF3 Phosphorus trifluoride rFP 1.561 1.617 0.056
CH3Br methyl bromide rCBr 1.934 1.990 0.056
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.000 0.056
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
F3PO Phosphoryl fluoride rFP 1.524 1.580 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.045 0.056
SF4 Sulfur tetrafluoride rSF 1.646 1.702 0.056
CCl2O Phosgene rCCl 1.737 1.793 0.056
NF3 Nitrogen trifluoride rNF 1.365 1.420 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
O2+ diatomic oxygen cation rOO 1.116 1.172 0.056
F2SO Thionyl Fluoride rOS 1.413 1.468 0.055
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.821 0.055
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.874 0.055
NCl nitrogen monochloride rNCl 1.611 1.666 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
MgCl magnesium monochloride rMgCl 2.199 2.254 0.055
PF5 Phosphorus pentafluoride rPF 1.534 1.589 0.055
HOBr Hypobromous acid rBrO 1.834 1.889 0.055
BrF3 Bromine trifluoride rFBr 1.810 1.865 0.055
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.849 0.055
SiHCl3 Trichlorosilane rSiCl 2.020 2.074 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
BrNO Nitrosyl bromide rNBr 2.140 2.194 0.054
SeO Selenium monoxide rSeO 1.639 1.694 0.054
C4H4N2O2 Uracil rCN 1.371 1.425 0.054
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.834 0.054
BrCN Cyanogen bromide rCBr 1.789 1.843 0.054
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.764 0.054
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
PCl phosphorus chloride rPCl 2.018 2.071 0.053
SeO Selenium monoxide rSeO 1.639 1.693 0.053
CH2FCl fluorochloromethane rCCl 1.762 1.815 0.053
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.846 0.053
KH Potassium hydride rHK 2.243 2.295 0.053
CH3CH2SH ethanethiol rCS 1.820 1.873 0.053
CH3COCH3 Acetone rCC 1.515 1.568 0.053
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.828 0.052
CH3Br methyl bromide rCBr 1.934 1.986 0.052
SiF3 Silicon trifluoride radical rFSi 1.565 1.617 0.052
HPO HPO rPH 1.433 1.485 0.052
PS phosphorus sulfide rPS 1.900 1.952 0.052
SO3 Sulfur trioxide rSO 1.418 1.470 0.052
PCl3 Phosphorus trichloride rPCl 2.043 1.991 -0.052
SeO2 Selenium dioxide rSeO 1.607 1.659 0.052
C3H6O3 1,3,5-Trioxane rCO 1.421 1.473 0.052
SO2F2 Sulfuryl fluoride rOS 1.405 1.457 0.052
SeO2 Selenium dioxide rSeO 1.607 1.659 0.052
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.815 0.051
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
HClO4 perchloric acid rOCl 1.404 1.455 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.841 0.051
KBr Potassium Bromide rKBr 2.821 2.872 0.051
PCl5 Phosphorus pentachloride rPCl 2.020 2.071 0.051
FNO Nitrosyl fluoride rNF 1.512 1.461 -0.051
CCl carbon monochloride rCCl 1.649 1.700 0.051
CH2NN diazomethane rNN 1.139 1.190 0.051
CH3OCl methyl hypochlorite rOCl 1.674 1.725 0.051
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.803 0.051
CH2Br2 dibromomethane rCBr 1.925 1.976 0.051
C4H6 Methylenecyclopropane rCH 1.088 1.037 -0.051
SCl2 Sulfur dichloride rSCl 2.014 2.064 0.050
S2+ sulfur dimer cation rSS 1.825 1.875 0.050
C4H6 1-Methylcyclopropene rCC 1.476 1.526 0.050
CCl2O Phosgene rCCl 1.737 1.787 0.050
CH2Br2 dibromomethane rCBr 1.925 1.975 0.050
434 molecules.