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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=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.342 -107.158
Be2 Beryllium diatomic rBeBe 2.460 4.211 1.751
Mg2 Magnesium diatomic rMgMg 3.891 2.584 -1.306
Mg2 Magnesium diatomic rMgMg 3.891 2.584 -1.306
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.574 0.971
CH3CH2SH ethanethiol rCH 1.095 1.918 0.823
CH3CH2SH ethanethiol rCH 1.095 1.915 0.820
Be2 Beryllium diatomic rBeBe 2.460 1.818 -0.642
C3H6O 2-Propen-1-ol rOH 0.960 1.512 0.552
Al2 Aluminum diatomic rAlAl 2.701 3.251 0.550
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.555 0.464
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
SOCl2 thionyl chloride rSCl 2.076 2.494 0.418
Be2 Beryllium diatomic rBeBe 2.460 2.042 -0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH3CH2SH ethanethiol rCC 1.528 1.918 0.390
CH3CH2SH ethanethiol rCC 1.528 1.915 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.467 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
Cl2+ chlorine diatomic cation rClCl 1.892 2.259 0.367
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.402 0.362
C4H8O2 1,3-Dioxane rCH 1.095 1.456 0.361
C3H3NO Oxazole rCH 1.075 1.430 0.355
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.374 0.344
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
S2 Sulfur diatomic rSS 1.889 2.215 0.326
Ar2 Argon dimer rArAr 3.758 4.080 0.322
C4H8O2 Ethyl acetate rCO 1.203 1.520 0.317
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
K2 Potassium dimer rKK 3.905 4.221 0.316
S2Cl2 Disulfur dichloride rSS 1.931 2.241 0.310
P4 Phosphorus tetramer rPP 2.210 2.516 0.306
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
P2+ phosphorus dimer cation rPP 1.986 2.278 0.292
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
O2 Oxygen diatomic rOO 1.208 1.487 0.279
ClS2 Sulfur chloride rSS 1.906 2.181 0.275
S2 Sulfur diatomic rSS 1.889 2.164 0.275
S2 Sulfur diatomic rSS 1.889 2.164 0.275
F2+ flourine diatomic cation rFF 1.322 1.592 0.270
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
SCl2 Sulfur dichloride rSCl 2.014 2.283 0.269
SCl2 Sulfur dichloride rSCl 2.014 2.283 0.269
ClNO2 Nitryl chloride rNCl 1.840 2.107 0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.530 -0.266
CaCl calcium monochloride rClCa 2.437 2.700 0.263
H2S2 Disulfane rSS 2.056 2.317 0.260
H2S2 Disulfane rSS 2.056 2.317 0.260
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.973 0.260
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.296 0.258
HClO4 perchloric acid rOCl 1.641 1.899 0.258
Se2 Selenium diatomic rSeSe 2.166 2.421 0.255
I2 Iodine diatomic rII 2.665 2.918 0.253
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
S2Cl2 Disulfur dichloride rSCl 2.057 2.306 0.249
S8 Octasulfur rSS 2.059 2.305 0.246
LiK Lithium Potassium rLiK 3.270 3.514 0.244
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
PCl phosphorus chloride rPCl 2.018 2.255 0.238
BrCl Bromine monochloride rClBr 2.136 2.370 0.234
PCl3 Phosphorus trichloride rPCl 2.043 2.275 0.232
As4 Arsenic tetramer rAsAs 2.435 2.665 0.230
SSO Disulfur monoxide rSS 1.884 2.108 0.224
PCl phosphorus chloride rPCl 2.018 2.241 0.223
ICl Iodine monochloride rClI 2.321 2.543 0.222
IBr Iodine monobromide rBrI 2.469 2.691 0.222
CH3COCl Acetyl Chloride rCCl 1.798 2.019 0.221
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
OClO Chlorine dioxide rClO 1.470 1.691 0.221
OClO Chlorine dioxide rClO 1.470 1.691 0.221
SO Sulfur monoxide rSO 1.481 1.700 0.219
SO Sulfur monoxide rSO 1.481 1.700 0.219
SSO Disulfur monoxide rSO 1.456 1.672 0.215
PBr3 Phosphorus tribromide rPBr 2.220 2.435 0.214
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
Br2 Bromine diatomic rBrBr 2.281 2.489 0.208
SCl sulfur monochloride rSCl 1.975 2.183 0.207
SCl sulfur monochloride rSCl 1.975 2.183 0.207
SCl sulfur monochloride rSCl 1.975 2.183 0.207
CCl carbon monochloride rCCl 1.649 1.856 0.207
CCl carbon monochloride rCCl 1.649 1.856 0.207
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO Sulfur monoxide rOS 1.500 1.700 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
HClO4 perchloric acid rOCl 1.404 1.600 0.196
B2 Boron diatomic rBB 1.590 1.396 -0.194
SiCl Clorosilylidyne rSiCl 2.061 2.255 0.193
SeS Selenium monosulfide rSSe 2.037 2.229 0.192
KBr Potassium Bromide rKBr 2.821 3.011 0.190
PS phosphorus sulfide rPS 1.900 2.090 0.190
PS phosphorus sulfide rPS 1.900 2.090 0.190
P2 Phosphorus diatomic rPP 1.893 2.081 0.188
P2 Phosphorus diatomic rPP 1.893 2.081 0.188
NS+ nitrogen sulfide cation rNS 1.440 1.626 0.186
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2 Oxygen diatomic rOO 1.208 1.392 0.184
CCl2 dichloromethylene rCCl 1.711 1.895 0.184
CaH Calcium monohydride rHCa 2.003 2.184 0.181
CaH Calcium monohydride rHCa 2.003 2.184 0.181
P2H4 H2PPH2 rPP 2.219 2.400 0.181
HClO4 perchloric acid rOCl 1.414 1.594 0.180
NCl nitrogen monochloride rNCl 1.611 1.790 0.179
As2 Arsenic diatomic rAsAs 2.103 2.281 0.179
KCl Potassium Chloride rKCl 2.667 2.844 0.177
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.177
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.580 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
CH3OCl methyl hypochlorite rOCl 1.674 1.847 0.173
NCl nitrogen monochloride rNCl 1.611 1.783 0.173
CHF2Cl difluorochloromethane rCCl 1.747 1.919 0.172
FO Oxygen monofluoride rFO 1.354 1.526 0.171
SiCl2 Dichlorosilylene rSiCl 2.076 2.246 0.170
Si2 Silicon diatomic rSiSi 2.246 2.414 0.168
ClCOClCO Oxalyl chloride rCCl 1.744 1.911 0.167
ClS2 Sulfur chloride rSCl 2.071 2.237 0.166
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.162
AsCl3 Arsenous trichloride rClAs 2.166 2.326 0.161
CHFClBr fluorochlorobromomethane rCCl 1.745 1.905 0.160
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
CH2FCl fluorochloromethane rCCl 1.762 1.921 0.158
CCl2O Phosgene rCCl 1.737 1.895 0.158
Al2 Aluminum diatomic rAlAl 2.701 2.543 -0.158
Al2 Aluminum diatomic rAlAl 2.701 2.543 -0.158
PO- phosphorus monoxide anion rOP 1.540 1.698 0.158
AlCl Aluminum monochloride rAlCl 2.130 2.287 0.157
PN Phosphorus mononitride rPN 1.491 1.646 0.155
SiH2Cl2 dichlorosilane rSiCl 2.033 2.187 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.187 0.154
Na2 Sodium diatomic rNaNa 3.079 3.231 0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
HOCl hypochlorous acid rClO 1.691 1.842 0.151
SiP Silicon monophosphide rSiP 2.078 2.228 0.151
C5H8O Cyclopentanone rCH 1.095 1.244 0.149
SiHCl3 Trichlorosilane rSiCl 2.020 2.168 0.148
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.173 0.147
AsN Arsenic mononitride rNAs 1.618 1.762 0.144
SeO Selenium monoxide rSeO 1.639 1.783 0.143
C2H4S Thiirane rCS 1.815 1.958 0.143
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
SO2F2 Sulfuryl fluoride rFS 1.530 1.670 0.140
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
KH Potassium hydride rHK 2.243 2.382 0.139
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.622 0.137
GaAs Gallium arsenide rGaAs 2.530 2.667 0.137
NaLi lithium sodium rLiNa 2.889 3.024 0.135
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
NS Mononitrogen monosulfide rNS 1.497 1.627 0.130
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
CH2Cl chloromethyl radical rCCl 1.691 1.820 0.129
CH3CH2Cl Ethyl chloride rCCl 1.789 1.917 0.128
LiO lithium oxide rLiO 1.688 1.560 -0.128
LiO lithium oxide rLiO 1.688 1.560 -0.128
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
CH2CHCl Ethene, chloro- rCCl 1.726 1.852 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.892 0.126
SiS silicon monosulfide rSiS 1.929 2.055 0.125
F2SO Thionyl Fluoride rFS 1.585 1.710 0.125
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.853 0.125
C2Cl2 dichloroacetylene rCCl 1.612 1.736 0.124
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.842 0.124
TiCl Titanium Monochloride rClTi 2.265 2.388 0.123
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.662 0.123
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.899 0.123
CH3Cl Methyl chloride rCCl 1.785 1.908 0.123
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
C6H5Cl chlorobenzene rCCl 1.725 1.848 0.123
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.912 0.122
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.857 0.122
F2SO Thionyl Fluoride rOS 1.413 1.533 0.121
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.529 0.120
AlCl3 Aluminum trichloride rAlCl 2.060 2.180 0.120
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.829 0.119
GaAs Gallium arsenide rGaAs 2.530 2.649 0.119
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.917 0.118
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.881 0.116
CaF Calcium monofluoride rFCa 1.967 2.083 0.116
HPO HPO rPO 1.512 1.627 0.115
C12H8 biphenylene rCC 1.432 1.545 0.113
MgCl magnesium monochloride rMgCl 2.199 2.312 0.113
C12H8 biphenylene rCC 1.432 1.545 0.113
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
BrNO Nitrosyl bromide rNBr 2.140 2.252 0.112
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.902 0.112
NaK Sodium Potassium rNaK 3.589 3.701 0.112
O3 Ozone rOO 1.278 1.389 0.111
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.828 0.111
C3H6S Thietane rCS 1.847 1.958 0.111
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.926 0.110
GaCl Gallium monochloride rClGa 2.202 2.312 0.110
CH3S thiomethoxy rCS 1.791 1.900 0.109
SF2 sulfur difluoride rSF 1.587 1.696 0.109
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
CH2Cl2 Methylene chloride rCCl 1.772 1.881 0.109
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
NO- nitric oxide anion rNO 1.258 1.366 0.108
GeCl2 Germanium dichloride rClGe 2.186 2.294 0.108
SOCl2 thionyl chloride rSO 1.443 1.550 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
CHCl3 Chloroform rCCl 1.762 1.868 0.106
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.909 0.105
CH2BrF Methane, bromofluoro- rCBr 1.915 2.019 0.104
HCCCl Chloroacetylene rCCl 1.637 1.741 0.104
CH3OCl methyl hypochlorite rCO 1.389 1.492 0.103
SiO Silicon monoxide rSiO 1.510 1.612 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.904 0.102
PF+ phosphorus monofluoride cation rFP 1.500 1.602 0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.905 0.101
BC boron monocarbide rBC 1.491 1.390 -0.101
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.919 0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.557 0.100
ClCN chlorocyanogen rCCl 1.629 1.729 0.100
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.910 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
LiS Lithium monosulfide rLiS 2.150 2.249 0.099
LiCl lithium chloride rLiCl 2.021 2.120 0.099
LiCl lithium chloride rLiCl 2.021 2.120 0.099
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.804 0.098
H2O3 Hydrogen trioxide rOO 1.428 1.526 0.098
CH3CH2SH ethanethiol rCS 1.820 1.918 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
CH2O2 Dioxirane rOO 1.516 1.614 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
CH3CHNOH Acetaldoxime rNO 1.408 1.506 0.098
C3H7SH 1-Propanethiol rCS 1.820 1.918 0.098
BBr Boron monobromide rBBr 1.888 1.985 0.097
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
SF Monosulfur monofluoride rSF 1.599 1.696 0.097
BCl boron monochloride rBCl 1.719 1.816 0.097
TiH Titanium monohydride rHTi 1.785 1.881 0.097
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.907 0.096
SF5Cl sulfur chloropentafluoride rFS 1.576 1.672 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
VO Vanadium monoxide rVO 1.589 1.494 -0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
CH3CH2SH ethanethiol rCS 1.820 1.915 0.095
AlO Aluminum monoxide rAlO 1.618 1.713 0.095
AlO Aluminum monoxide rAlO 1.618 1.713 0.095
CH2NOH formaldoxime rN-O 1.408 1.502 0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.500 0.093
SF6 Sulfur Hexafluoride rSF 1.561 1.654 0.093
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
CH2O2 Dioxirane rCO 1.388 1.481 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
N2F2 (Z)-Difluorodiazene rNF 1.384 1.474 0.090
BrF5 bromine pentafluoride rFBr 1.689 1.779 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.811 0.090
F2O Difluorine monoxide rFO 1.405 1.495 0.090
HNO2 Nitrous acid rNO 1.169 1.258 0.089
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.685 0.089
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
N2O Nitrous oxide rNN 1.128 1.216 0.088
N2O Nitrous oxide rNN 1.128 1.216 0.088
NaS Sodium sulfide rNaS 2.489 2.576 0.088
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
C3H6O Propylene oxide rCO 1.436 1.523 0.087
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
SeO2 Selenium dioxide rSeO 1.607 1.693 0.086
AlN Aluminum nitride rNAl 1.786 1.872 0.086
AlN Aluminum nitride rNAl 1.786 1.872 0.086
OH- hydroxide anion rOH 0.964 1.049 0.085
SF Monosulfur monofluoride rSF 1.599 1.684 0.085
KF Potassium Fluoride rKF 2.171 2.256 0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
Ne2+ Neon dimer cation rNeNe 1.765 1.681 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
BrO Bromine monoxide rOBr 1.718 1.802 0.084
N2O3 Dinitrogen trioxide rNO 1.202 1.286 0.084
BC boron monocarbide rBC 1.491 1.575 0.084
He2+ helium dimer cation rHeHe 1.081 1.164 0.084
MgS magnesium sulfide rMgS 2.143 2.225 0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
NO- nitric oxide anion rNO 1.258 1.339 0.081
AlC Aluminum carbide rCAl 1.955 2.036 0.081
HOBr Hypobromous acid rBrO 1.834 1.915 0.081
HOBr Hypobromous acid rBrO 1.834 1.915 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.261 0.081
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
NaBr Sodium Bromide rNaBr 2.502 2.582 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.303 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
CS carbon monosulfide rCS 1.535 1.614 0.079
C12H8 biphenylene rCC 1.524 1.445 -0.079
PF phosphorus monofluoride rFP 1.593 1.671 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
SiC silicon monocarbide rCSi 1.722 1.800 0.078
SiC silicon monocarbide rCSi 1.722 1.800 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NF nitrogen fluoride rNF 1.317 1.394 0.077
NF nitrogen fluoride rNF 1.317 1.394 0.077
BrF Bromine monofluoride rFBr 1.759 1.835 0.076
IF Iodine monofluoride rFI 1.910 1.986 0.076
HO2 Hydroperoxy radical rOO 1.331 1.406 0.075
HO2 Hydroperoxy radical rOO 1.331 1.406 0.075
PF3 Phosphorus trifluoride rFP 1.561 1.636 0.075
SiF+ silicon monofluoride cation rFSi 1.527 1.602 0.075
SiF+ silicon monofluoride cation rFSi 1.527 1.602 0.075
PF phosphorus monofluoride rFP 1.593 1.668 0.075
HNO2 Nitrous acid rNO 1.442 1.517 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
C3H3NO Oxazole rCN 1.395 1.321 -0.074
NO+ nitric oxide cation rNO 1.066 1.140 0.074
CH3Br methyl bromide rCBr 1.934 2.007 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
HNO3 Nitric acid rNO 1.199 1.272 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
NaOH sodium hydroxide rNaO 1.950 1.877 -0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
LiBr Lithium Bromide rLiBr 2.170 2.243 0.072
CHBr3 bromoform rCBr 1.924 1.996 0.072
PO Phosphorus monoxide rPO 1.476 1.548 0.072
SF4 Sulfur tetrafluoride rSF 1.646 1.718 0.072
CF3Br Bromotrifluoromethane rCBr 1.923 1.995 0.072
FNO2 Nitryl fluoride rNO 1.180 1.251 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
FNO2 Nitryl fluoride rNF 1.467 1.538 0.071
CH2Br2 dibromomethane rCBr 1.925 1.996 0.071
Si2H6 disilane rSiSi 2.320 2.390 0.070
N2H2 trans-diazine rNN 1.252 1.322 0.070
N2H2 trans-diazine rNN 1.252 1.322 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CH3CHS Thioacetaldehyde rCS 1.610 1.679 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
HCP HCP rCP 1.542 1.611 0.069
CSe Carbon monoselenide rCSe 1.676 1.745 0.069
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.917 0.068
CH3PH2 Methyl phosphine rCP 1.858 1.926 0.068
CuH Copper monohydride rHCu 1.463 1.395 -0.068
CuH Copper monohydride rHCu 1.463 1.395 -0.068
NF nitrogen fluoride rNF 1.317 1.385 0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
CBr4 Carbon tetrabromide rCBr 1.942 2.009 0.067
CH3I methyl iodide rCI 2.136 2.203 0.067
BeCl beryllium monochloride rBeCl 1.797 1.863 0.066
BeCl beryllium monochloride rBeCl 1.797 1.863 0.066
C2H5N Aziridine rCN 1.475 1.541 0.066
H2CS Thioformaldehyde rCS 1.611 1.677 0.066
H2CS Thioformaldehyde rCS 1.611 1.677 0.066
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
OCS Carbonyl sulfide rCS 1.560 1.625 0.065
C2H3Br vinyl bromide rCBr 1.884 1.949 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.493 0.063
BrNO Nitrosyl bromide rNO 1.146 1.209 0.063
GaF Gallium monofluoride rFGa 1.774 1.711 -0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.177 -0.063
ZnS Zinc sulfide rSZn 2.046 2.108 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
C4H8O Furan, tetrahydro- rCO 1.428 1.490 0.062
CHFClBr fluorochlorobromomethane rCBr 1.928 1.990 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
SiH3F monofluorosilane rSiF 1.595 1.656 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
C2H5Br Ethyl bromide rCBr 1.950 2.011 0.061
N2O3 Dinitrogen trioxide rNO 1.217 1.278 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.929 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
CH3SiH3 methyl silane rSiC 1.869 1.929 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
CH3CH2O Ethoxy radical rCC 1.521 1.462 -0.059
CS2 Carbon disulfide rCS 1.554 1.613 0.059
MgO magnesium oxide rMgO 1.749 1.691 -0.058
BrCN Cyanogen bromide rCBr 1.789 1.847 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
C3F8 perfluoropropane rCF 1.330 1.387 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
FCO Carbonyl fluoride rCF 1.326 1.383 0.057
HOF Hypofluorous acid rFO 1.442 1.499 0.057
C3H3NO Oxazole rCO 1.357 1.414 0.057
NaH sodium hydride rNaH 1.887 1.943 0.056
NaH sodium hydride rNaH 1.887 1.943 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
Si(CH3)4 tetramethylsilane rSiC 1.875 1.930 0.055
CH3OCHO methyl formate rCO 1.437 1.492 0.055
SiF silicon monofluoride rSiF 1.604 1.659 0.054
SiF silicon monofluoride rSiF 1.604 1.659 0.054
CF Fluoromethylidyne rCF 1.276 1.330 0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
CH3O Methoxy radical rCO 1.405 1.458 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HCF Fluoromethylene rCF 1.305 1.358 0.053
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
CH3COF Acetyl fluoride rCF 1.348 1.400 0.052
BeS beryllium sulfide rBeS 1.742 1.794 0.052
TiCl4 Titanium tetrachloride rTiCl 2.170 2.222 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.457 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
CH3OCHO methyl formate rCO 1.334 1.384 0.050
C4H8O2 Ethyl acetate rCO 1.345 1.395 0.050
506 molecules.