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IV.D.7. (XVIII.A.2.)

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 MP2/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.314 4.886
H2SO4 Sulfuric acid rOH 0.970 3.290 2.320
Be2 Beryllium diatomic rBeBe 2.460 4.223 1.763
C12H8 biphenylene rCC 1.370 2.918 1.548
Mg2 Magnesium diatomic rMgMg 3.891 2.586 -1.305
Mg2 Magnesium diatomic rMgMg 3.891 2.586 -1.305
C12H8 biphenylene rCC 1.372 2.475 1.103
H2ONH3 Water Ammonia Dimer rNH 2.983 1.906 -1.077
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.380 0.950
Be2 Beryllium diatomic rBeBe 2.460 1.819 -0.641
Al2 Aluminum diatomic rAlAl 2.701 3.249 0.548
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.531 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
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 2.044 -0.416
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.476 0.400
Al2 Aluminum diatomic rAlAl 2.701 2.319 -0.382
Cl2+ chlorine diatomic cation rClCl 1.892 2.257 0.366
C4H8O2 1,3-Dioxane rCH 1.095 1.456 0.361
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.374 0.344
S2 Sulfur diatomic rSS 1.889 2.213 0.324
K2 Potassium dimer rKK 3.905 4.226 0.321
S2Cl2 Disulfur dichloride rSS 1.931 2.240 0.309
P4 Phosphorus tetramer rPP 2.210 2.515 0.305
ClFO3 Perchloryl fluoride rFCl 1.598 1.891 0.293
P2+ phosphorus dimer cation rPP 1.986 2.275 0.289
O2 Oxygen diatomic rOO 1.208 1.487 0.279
S2 Sulfur diatomic rSS 1.889 2.162 0.273
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
Cl2 Chlorine diatomic rClCl 1.988 2.256 0.268
SCl2 Sulfur dichloride rSCl 2.014 2.282 0.268
SCl2 Sulfur dichloride rSCl 2.014 2.282 0.268
ClNO2 Nitryl chloride rNCl 1.840 2.107 0.267
Cl3PO Phosphoryl chloride rPCl 1.989 2.253 0.264
CaCl calcium monochloride rClCa 2.437 2.700 0.263
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
HClO4 perchloric acid rOCl 1.641 1.898 0.257
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.295 0.257
Se2 Selenium diatomic rSeSe 2.166 2.421 0.255
I2 Iodine diatomic rII 2.665 2.918 0.252
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
S2Cl2 Disulfur dichloride rSCl 2.057 2.305 0.248
CaF Calcuium monofluoride rFCa 1.967 2.213 0.246
FO2 Dioxygen monofluoride rFO 1.649 1.403 -0.246
S8 Octasulfur rSS 2.059 2.304 0.245
H2S2 HSSH rSS 2.056 2.300 0.244
PCl phosphorus chloride rPCl 2.018 2.255 0.237
PCl5 Phosphorus pentachloride rPCl 2.020 2.256 0.236
BrCl Bromine monochloride rClBr 2.136 2.369 0.233
PCl3 Phosphorus trichloride rPCl 2.043 2.274 0.231
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 2.240 0.222
IBr Iodine monobromide rBrI 2.469 2.690 0.221
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
CH3COCl Acetyl Chloride rCCl 1.798 2.019 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
ClNO Nitrosyl chloride rNCl 1.975 2.192 0.217
SSO Disulfur monoxide rSO 1.456 1.671 0.215
PBr3 Phosphorus tribromide rPBr 2.220 2.434 0.214
Se2 Selenium diatomic rSeSe 2.166 2.379 0.213
FO2 Dioxygen monofluoride rOO 1.200 1.410 0.210
Br2 Bromine diatomic rBrBr 2.281 2.489 0.208
SCl sulfur monochloride rSCl 1.975 2.182 0.207
SCl sulfur monochloride rSCl 1.975 2.182 0.207
KCl Potassium Chloride rKCl 2.667 2.874 0.207
CCl carbon monochloride rCCl 1.649 1.855 0.206
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO Sulfur monoxide rOS 1.500 1.700 0.200
HClO4 perchloric acid rOCl 1.404 1.600 0.196
KBr Potassium Bromide rKBr 2.821 3.016 0.195
B2 Boron diatomic rBB 1.590 1.396 -0.194
SiCl Clorosilylidyne rSiCl 2.061 2.254 0.193
SeS Selenium monosulfide rSSe 2.037 2.228 0.192
PS phosphorus sulfide rPS 1.900 2.089 0.189
ClFO3 Perchloryl fluoride rClO 1.400 1.587 0.187
P2 Phosphorus diatomic rPP 1.893 2.080 0.186
P2 Phosphorus diatomic rPP 1.893 2.080 0.186
NS+ nitrogen sulfide cation rNS 1.440 1.626 0.186
O2 Oxygen diatomic rOO 1.208 1.392 0.184
CCl2 dichloromethylene rCCl 1.711 1.895 0.183
CaH Calcium monohydride rHCa 2.003 2.183 0.181
CaH Calcium monohydride rHCa 2.003 2.183 0.181
HClO4 perchloric acid rOCl 1.414 1.594 0.180
P2H4 H2PPH2 rPP 2.219 2.399 0.180
NCl nitrogen monochloride rNCl 1.611 1.790 0.179
As2 Arsenic diatomic rAsAs 2.103 2.281 0.179
FNO3 Fluorine nitrate rNO 1.507 1.685 0.178
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.177
ClOOCl Dichlorine dioxide rOCl 1.704 1.880 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
NCl nitrogen monochloride rNCl 1.611 1.783 0.173
FO Oxygen monofluoride rFO 1.354 1.526 0.171
FO Oxygen monofluoride rFO 1.354 1.526 0.171
CHF2Cl difluorochloromethane rCCl 1.747 1.918 0.171
SiCl2 Dichlorosilylene rSiCl 2.076 2.245 0.169
Si2 Silicon diatomic rSiSi 2.246 2.413 0.167
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.161
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
CH2FCl fluorochloromethane rCCl 1.762 1.920 0.158
PO- phosphorus monoxide anion rOP 1.540 1.698 0.158
CCl2O Phosgene rCCl 1.737 1.894 0.158
AlCl Aluminum monochloride rAlCl 2.130 2.287 0.157
PN Phosphorus mononitride rPN 1.491 1.645 0.154
Na2 Sodium diatomic rNaNa 3.079 3.232 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.186 0.153
HOCl hypochlorous acid rClO 1.691 1.842 0.151
C2H6O2S Dimethyl sulfone rSO 1.431 1.580 0.149
SiHCl3 Trichlorosilane rSiCl 2.020 2.167 0.147
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.173 0.147
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.926 0.145
AsN Arsenic mononitride rNAs 1.618 1.763 0.144
SeO Selenium monoxide rSeO 1.639 1.783 0.144
C2H4S Thiirane rCS 1.815 1.958 0.143
PCl5 Phosphorus pentachloride rPCl 2.214 2.357 0.143
CF2Cl2 difluorodichloromethane rCCl 1.744 1.886 0.142
SO2F2 Sulfuryl fluoride rFS 1.530 1.670 0.140
KH Potassium hydride rHK 2.243 2.382 0.140
H2SO4 Sulfuric acid rSO 1.574 1.714 0.140
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.890 0.138
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.623 0.138
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.928 0.138
NaLi lithium sodium rLiNa 2.889 3.026 0.137
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.917 0.137
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.155 0.136
H2SO4 Sulfuric acid rSO 1.422 1.553 0.131
NS Mononitrogen monosulfide rNS 1.497 1.628 0.131
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
CH2Cl chloromethyl radical rCCl 1.691 1.820 0.129
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
CH3CH2Cl Ethyl chloride rCCl 1.789 1.917 0.128
LiO lithium oxide rLiO 1.688 1.561 -0.127
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.930 0.127
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
CH2CHCl Ethene, chloro- rCCl 1.726 1.852 0.126
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.892 0.126
F2SO Thionyl Fluoride rFS 1.585 1.711 0.125
SiS silicon monosulfide rSiS 1.929 2.054 0.125
C2Cl2 dichloroacetylene rCCl 1.612 1.736 0.125
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.852 0.124
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.842 0.124
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.918 0.124
CuF Copper monofluoride rCuF 1.745 1.621 -0.124
C6H5Cl chlorobenzene rCCl 1.725 1.848 0.123
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.899 0.123
CH3Cl Methyl chloride rCCl 1.785 1.908 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
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.914 0.121
F2SO Thionyl Fluoride rOS 1.413 1.534 0.121
HNO Nitrosyl hydride rNO 1.209 1.330 0.121
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.829 0.119
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
SF4 Sulfur tetrafluoride rSF 1.545 1.664 0.119
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.917 0.118
NaK Sodium Potassium rNaK 3.589 3.706 0.117
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.930 0.117
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.915 0.117
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.881 0.116
HPO HPO rPO 1.512 1.627 0.115
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
C12H8 biphenylene rCC 1.432 1.545 0.113
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.876 0.113
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
MgCl magnesium monochloride rMgCl 2.199 2.311 0.112
O3 Ozone rOO 1.278 1.389 0.111
GaCl Gallium monochloride rClGa 2.202 2.313 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
CHClCCl2 Trichloroethylene rCCl 1.714 1.823 0.109
CH3S thiomethoxy rCS 1.791 1.900 0.109
SF2 sulfur difluoride rSF 1.587 1.697 0.109
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
CH2Cl2 Methylene chloride rCCl 1.772 1.881 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
CHClCCl2 Trichloroethylene rCCl 1.720 1.828 0.108
SOCl2 thionyl chloride rSO 1.443 1.550 0.107
SO2Cl2 Sulfuryl 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
KF Potassium Fluoride rKF 2.171 2.278 0.107
CHCl3 Chloroform rCCl 1.762 1.868 0.106
C5H6S Thiophene, 3-methyl- rCS 1.714 1.820 0.106
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.912 0.105
C4H4S Thiophene rCS 1.714 1.819 0.105
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.909 0.105
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.518 0.104
ONNO NO dimer rNO 1.161 1.265 0.104
CH3OCl methyl hypochlorite rCO 1.389 1.492 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.904 0.102
SiO Silicon monoxide rSiO 1.510 1.612 0.102
PF+ phosphorus monofluoride cation rFP 1.500 1.602 0.102
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.901 0.102
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
CCl4 Carbon tetrachloride rCCl 1.767 1.868 0.101
CH3NO3 Methyl nitrate rNO 1.402 1.503 0.101
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.905 0.101
BC boron monocarbide rBC 1.491 1.390 -0.101
C2H6O2S Dimethyl sulfone rCS 1.777 1.878 0.101
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.919 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.508 0.100
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.910 0.100
ClCN chlorocyanogen rCCl 1.629 1.728 0.099
LiCl lithium chloride rLiCl 2.021 2.120 0.099
CHClCCl2 Trichloroethylene rCCl 1.712 1.811 0.099
C2 Carbon diatomic rCC 1.243 1.341 0.098
H2O3 Hydrogen trioxide rOO 1.428 1.526 0.098
CH3CH2SH ethanethiol rCS 1.820 1.918 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
CH2O2 Dioxirane rOO 1.516 1.614 0.098
C3H7SH 1-Propanethiol rCS 1.820 1.918 0.098
BBr Boron monobromide rBBr 1.888 1.985 0.097
SF Monosulfur monofluoride rSF 1.599 1.696 0.097
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
SF5Cl sulfur chloropentafluoride rFS 1.576 1.673 0.097
BCl boron monochloride rBCl 1.719 1.816 0.096
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.907 0.096
C2Cl4 Tetrachloroethylene rCCl 1.718 1.814 0.096
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.096
Cl3PO Phosphoryl chloride rPO 1.455 1.551 0.096
C3H3NO Isoxazole rNO 1.399 1.494 0.095
CH3SH Methanethiol rCS 1.818 1.912 0.094
SF6 Sulfur Hexafluoride rSF 1.561 1.655 0.094
AlO Aluminum monoxide rAlO 1.618 1.712 0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.501 0.094
CH2O2 Dioxirane rCO 1.388 1.481 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
C4H8S Thiophene, tetrahydro- rCS 1.835 1.926 0.091
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.494 0.091
BrF5 bromine pentafluoride rFBr 1.689 1.779 0.090
C4H5NO 3-Methylisoxazole rNO 1.403 1.493 0.090
N2F2 (Z)-Difluorodiazene rNF 1.384 1.474 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.811 0.090
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.260 0.090
F2O Difluorine monoxide rFO 1.405 1.494 0.089
AlN Aluminum nitride rNAl 1.786 1.697 -0.089
F3NO Nitrogen trifluoride oxide rNF 1.431 1.520 0.089
HNO2 Nitrous acid rNO 1.169 1.258 0.089
N2O Nitrous oxide rNN 1.128 1.216 0.088
C3H6O Propylene oxide rCO 1.436 1.523 0.087
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
F3PO Phosphoryl fluoride rPO 1.436 1.523 0.087
SeO2 Selenium dioxide rSeO 1.607 1.693 0.086
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
AlN Aluminum nitride rNAl 1.786 1.872 0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
BrO Bromine monoxide rOBr 1.718 1.802 0.084
Ne2+ Neon dimer cation rNeNe 1.765 1.681 -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
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.526 0.084
FNO3 Fluorine nitrate rFO 1.409 1.492 0.083
F3PO Phosphoryl fluoride rPF 1.524 1.607 0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
ClOOCl Dichlorine dioxide rOO 1.426 1.508 0.082
HOBr Hypobromous acid rBrO 1.834 1.916 0.082
HOBr Hypobromous acid rBrO 1.834 1.916 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
MgS magnesium sulfide rMgS 2.143 2.224 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.260 0.080
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.304 0.080
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
NaBr Sodium Bromide rNaBr 2.502 2.581 0.079
PF phosphorus monofluoride rPF 1.593 1.671 0.078
CS carbon monosulfide rCS 1.535 1.613 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
C3H6O Oxetane rCO 1.446 1.524 0.078
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.460 0.078
NF nitrogen fluoride rNF 1.317 1.394 0.077
N2O4 Dinitrogen tetroxide rNO 1.190 1.267 0.077
BrF Bromine monofluoride rFBr 1.759 1.836 0.077
HNO2 Nitrous acid rNO 1.442 1.518 0.076
PF3 Phosphorus trifluoride rPF 1.561 1.637 0.076
PF phosphorus monofluoride rPF 1.593 1.668 0.075
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.298 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.075
CH3NO3 Methyl nitrate rNO 1.205 1.279 0.074
NO+ nitric oxide cation rNO 1.066 1.140 0.074
CH3Br methyl bromide rCBr 1.934 2.008 0.074
CuH Copper monohydride rHCu 1.463 1.389 -0.073
CuH Copper monohydride rHCu 1.463 1.389 -0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
HNO3 Nitric acid rNO 1.199 1.272 0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
PF5 Phosphorus pentafluoride rPF 1.534 1.607 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
PO Phosphorus monoxide rPO 1.476 1.549 0.073
CHBr3 bromoform rCBr 1.924 1.997 0.073
CF3Br Bromotrifluoromethane rCBr 1.923 1.996 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.073
LiBr Lithium Bromide rLiBr 2.170 2.243 0.072
SF4 Sulfur tetrafluoride rSF 1.646 1.718 0.072
CH2Br2 dibromomethane rCBr 1.925 1.996 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
N2H2 trans-diazine rNN 1.252 1.322 0.070
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.423 0.070
CH3CHS Thioacetaldehyde rCS 1.610 1.680 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
CH3NO3 Methyl nitrate rNO 1.208 1.277 0.069
CSe Carbon monoselenide rCSe 1.676 1.745 0.069
C3H8O2 Methane, dimethoxy- rCO 1.382 1.451 0.069
NaOH sodium hydroxide rNaO 1.950 1.881 -0.069
HCP HCP rCP 1.542 1.611 0.069
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.918 0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
NF nitrogen fluoride rNF 1.317 1.385 0.068
CH3I methyl iodide rCI 2.136 2.204 0.068
CBr4 Carbon tetrabromide rCBr 1.942 2.010 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
CH3PH2 Methyl phosphine rCP 1.858 1.926 0.068
N2O4 Dinitrogen tetroxide rNN 1.782 1.849 0.067
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.499 0.067
C2H5N Aziridine rCN 1.475 1.542 0.067
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.487 0.067
BeCl beryllium chloride rBeCl 1.797 1.864 0.066
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.407 0.065
H2CS Thioformaldehyde rCS 1.611 1.676 0.065
C2H3Br vinyl bromide rCBr 1.884 1.949 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
FNO3 Fluorine nitrate rNO 1.184 1.249 0.065
C3H4N2 1H-Pyrazole rNN 1.351 1.416 0.065
OCS Carbonyl sulfide rCS 1.560 1.624 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
C4H10O Methyl propyl ether rCO 1.408 1.472 0.064
C3H3NO Oxazole rCO 1.357 1.421 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
C4H5NO 3-Methylisoxazole rCO 1.342 1.405 0.063
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
C4H8O Furan, tetrahydro- rCO 1.428 1.490 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.478 0.062
C2H5Br Ethyl bromide rCBr 1.950 2.012 0.062
C3H8O2 Methane, dimethoxy- rCO 1.382 1.444 0.062
GaF Gallium monofluoride rFGa 1.774 1.713 -0.062
SiH3F monofluorosilane rSiF 1.595 1.656 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.929 0.061
N2O3 Dinitrogen trioxide rNO 1.217 1.278 0.061
AlS Aluminum sulfide rAlS 2.029 2.090 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
CH3SiH3 methyl silane rSiC 1.869 1.929 0.061
C3H3NO Isoxazole rCO 1.344 1.404 0.060
C4H10O Ethoxy ethane rCO 1.411 1.471 0.060
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.482 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.364 0.059
MgO magnesium oxide rMgO 1.749 1.690 -0.059
BrCN Cyanogen bromide rCBr 1.789 1.848 0.059
CH3CH2O Ethoxy radical rCC 1.521 1.462 -0.059
CS2 Carbon disulfide rCS 1.554 1.612 0.058
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
C4H10O Propane, 2-methoxy- rCO 1.422 1.480 0.058
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.470 0.058
HOF Hypofluorous acid rFO 1.442 1.499 0.057
C3F8 perfluoropropane rCF 1.330 1.387 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
ZnS Zinc sulfide rSZn 2.046 2.104 0.057
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.467 0.057
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.477 0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.057
CH3OCH3 Dimethyl ether rCO 1.411 1.467 0.056
C4N2 2-Butynedinitrile rCN 1.140 1.195 0.055
Si(CH3)4 tetramethylsilane rSiC 1.875 1.930 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
CH3OCHO methyl formate rCO 1.437 1.492 0.055
NaH sodium hydride rNaH 1.887 1.942 0.055
NaH sodium hydride rNaH 1.887 1.942 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
C4H4O Furan rCO 1.362 1.417 0.055
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.467 0.055
CF Fluoromethylidyne rCF 1.276 1.331 0.054
C4H10O Methyl propyl ether rCO 1.413 1.467 0.054
SiF silicon monofluoride rSiF 1.604 1.659 0.054
ClNO Nitrosyl chloride rNO 1.139 1.193 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
PF5 Phosphorus pentafluoride rPF 1.577 1.631 0.054
CH3O Methoxy radical rCO 1.405 1.459 0.054
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
C3H3NO Oxazole rCO 1.370 1.423 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HCF Fluoromethylene rCF 1.305 1.358 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.401 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
CH3COF Acetyl fluoride rCF 1.348 1.400 0.052
C5H12O Butane, 1-methoxy- rCO 1.415 1.467 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
BeS beryllium sulfide rBeS 1.742 1.794 0.052
SeO Selenium monoxide rSeO 1.639 1.692 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 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
CH2PH H2CPH rCP 1.673 1.724 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
CH3NO3 Methyl nitrate rCO 1.437 1.488 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.396 0.051
CH3OCHO methyl formate rCO 1.334 1.385 0.051
430 molecules.