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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
CH3CH2SH ethanethiol rCH 1.095 1.947 0.852
CH3CH2SH ethanethiol rCH 1.095 1.941 0.846
VO Vanadium monoxide rVO 1.589 0.773 -0.816
C3H6O 2-Propen-1-ol rOH 0.960 1.516 0.556
Al2 Aluminum diatomic rAlAl 2.701 3.231 0.530
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.565 0.474
CH3CH2SH ethanethiol rCH 1.089 1.543 0.454
CH3CH2SH ethanethiol rCH 1.089 1.542 0.453
CH3CH2SH ethanethiol rCH 1.092 1.543 0.451
C4H6O2 2,3-Butanedione rCH 1.114 1.565 0.451
CH3CH2SH ethanethiol rCH 1.092 1.542 0.450
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.562 0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.558 0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.534 0.442
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH3CH2SH ethanethiol rCC 1.528 1.947 0.419
CH3CH2SH ethanethiol rCC 1.528 1.941 0.413
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.430 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.508 0.397
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.471 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
C4H8O2 1,3-Dioxane rCH 1.095 1.465 0.370
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.446 0.370
HClO4 perchloric acid rOCl 1.641 2.010 0.369
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.403 0.363
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
NH3NH3 Ammonia Dimer rCC 1.394 1.034 -0.360
SOCl2 thionyl chloride rSCl 2.076 2.429 0.353
C3H3NO Oxazole rCH 1.075 1.427 0.352
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
CuH Copper monohydride rHCu 1.463 1.796 0.333
CuH Copper monohydride rHCu 1.463 1.796 0.333
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.556 0.331
C4H8O2 Ethyl acetate rCO 1.203 1.529 0.326
ClS2 Sulfur chloride rSCl 2.071 2.395 0.324
ClFO3 Perchloryl fluoride rFCl 1.598 1.917 0.319
Cl2+ chlorine diatomic cation rClCl 1.892 2.204 0.312
Be2 Beryllium diatomic rBeBe 2.460 2.153 -0.307
Be2 Beryllium diatomic rBeBe 2.460 2.153 -0.307
ClF3 Chlorine trifluoride rFCl 1.597 1.899 0.302
ClF3 Chlorine trifluoride rFCl 1.597 1.899 0.302
S2Cl2 Disulfur dichloride rSCl 2.057 2.358 0.301
SSO Disulfur monoxide rSS 1.884 2.184 0.300
HClO4 perchloric acid rOCl 1.404 1.686 0.282
OClO Chlorine dioxide rClO 1.470 1.752 0.282
OClO Chlorine dioxide rClO 1.470 1.752 0.282
Cl3PO Phosphoryl chloride rPCl 1.989 2.268 0.279
CH3CH2SH ethanethiol rCS 1.820 1.542 -0.278
CH3CH2SH ethanethiol rCS 1.820 1.543 -0.277
ClFO3 Perchloryl fluoride rClO 1.400 1.674 0.274
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
I2 Iodine diatomic rII 2.665 2.938 0.273
SCl2 Sulfur dichloride rSCl 2.014 2.285 0.271
SCl2 Sulfur dichloride rSCl 2.014 2.285 0.271
ClF3 Chlorine trifluoride rFCl 1.597 1.867 0.270
ClF3 Chlorine trifluoride rFCl 1.597 1.867 0.270
H2S2 Disulfane rSS 2.056 2.324 0.268
HClO4 perchloric acid rOCl 1.414 1.680 0.266
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.303 0.265
CaCl calcium monochloride rClCa 2.437 2.700 0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.534 -0.262
PCl5 Phosphorus pentachloride rPCl 2.020 2.279 0.259
P4 Phosphorus tetramer rPP 2.210 2.465 0.255
S8 Octasulfur rSS 2.059 2.308 0.249
PCl3 Phosphorus trichloride rPCl 2.043 2.288 0.245
IBr Iodine monobromide rBrI 2.469 2.711 0.242
PCl5 Phosphorus pentachloride rPCl 2.124 2.366 0.242
BrCl Bromine monochloride rClBr 2.136 2.377 0.241
PCl phosphorus chloride rPCl 2.018 2.254 0.237
ICl Iodine monochloride rClI 2.321 2.557 0.236
ClNO2 Nitryl chloride rNCl 1.840 2.075 0.235
S2 Sulfur diatomic rSS 1.889 2.122 0.233
S2Cl2 Disulfur dichloride rSS 1.931 2.161 0.230
S2 Sulfur diatomic rSS 1.889 2.116 0.227
S2 Sulfur diatomic rSS 1.889 2.116 0.227
PBr3 Phosphorus tribromide rPBr 2.220 2.447 0.227
PCl phosphorus chloride rPCl 2.018 2.243 0.225
NCl nitrogen monochloride rNCl 1.611 1.835 0.224
Mg2 Magnesium diatomic rMgMg 3.891 4.114 0.223
Mg2 Magnesium diatomic rMgMg 3.891 4.114 0.223
CHF2Cl difluorochloromethane rCCl 1.747 1.970 0.223
Br2 Bromine diatomic rBrBr 2.281 2.503 0.222
CH3COCl Acetyl Chloride rCCl 1.798 2.016 0.218
P2H4 H2PPH2 rPP 2.219 2.435 0.216
SCl sulfur monochloride rSCl 1.975 2.190 0.215
ClS2 Sulfur chloride rSS 1.906 2.117 0.211
H2SO4 Sulfuric acid rSO 1.574 1.785 0.211
CH3OCl methyl hypochlorite rOCl 1.674 1.883 0.209
CCl carbon monochloride rCCl 1.649 1.858 0.208
CCl carbon monochloride rCCl 1.649 1.858 0.208
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.208
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.208
B2 Boron diatomic rBB 1.590 1.385 -0.205
CCl2 dichloromethylene rCCl 1.711 1.915 0.204
ClF3 Chlorine trifluoride rFCl 1.697 1.899 0.202
ClF3 Chlorine trifluoride rFCl 1.697 1.899 0.202
S2+ sulfur dimer cation rSS 1.825 2.027 0.202
CH2FCl fluorochloromethane rCCl 1.762 1.961 0.199
NCl nitrogen monochloride rNCl 1.611 1.808 0.197
SO2F2 Sulfuryl fluoride rFS 1.530 1.725 0.195
CaH Calcium monohydride rHCa 2.003 2.196 0.194
CaH Calcium monohydride rHCa 2.003 2.196 0.194
He2+ helium dimer cation rHeHe 1.081 1.274 0.194
SeS Selenium monosulfide rSSe 2.037 2.230 0.193
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.991 0.192
SiCl Clorosilylidyne rSiCl 2.061 2.252 0.191
ClO Monochlorine monoxide rClO 1.596 1.787 0.191
ClO Monochlorine monoxide rClO 1.596 1.787 0.191
Se2 Selenium diatomic rSeSe 2.166 2.354 0.188
SO3 Sulfur trioxide rSO 1.418 1.605 0.187
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
As4 Arsenic tetramer rAsAs 2.435 2.620 0.185
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.964 0.183
Se2 Selenium diatomic rSeSe 2.166 2.348 0.182
Se2 Selenium diatomic rSeSe 2.166 2.348 0.182
SO2 Sulfur dioxide rSO 1.432 1.614 0.182
HOCl hypochlorous acid rClO 1.691 1.872 0.181
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.969 0.179
C2H6O2S Dimethyl sulfone rSO 1.431 1.610 0.179
C2H6O2S Dimethyl sulfone rCS 1.777 1.954 0.177
F2SO Thionyl Fluoride rFS 1.585 1.762 0.177
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.176
SSO Disulfur monoxide rSO 1.456 1.632 0.176
CF2Cl2 difluorodichloromethane rCCl 1.744 1.919 0.175
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
BrF3 Bromine trifluoride rFBr 1.721 1.895 0.174
SO Sulfur monoxide rSO 1.481 1.654 0.173
SO Sulfur monoxide rSO 1.481 1.654 0.173
BrF5 bromine pentafluoride rFBr 1.689 1.862 0.173
CaF Calcium monofluoride rFCa 1.967 2.139 0.172
SO Sulfur monoxide rSO 1.481 1.652 0.171
SO Sulfur monoxide rSO 1.481 1.652 0.171
SO Sulfur monoxide rSO 1.481 1.652 0.171
SO Sulfur monoxide rSO 1.481 1.652 0.171
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.974 0.171
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.584 0.170
AsCl3 Arsenous trichloride rClAs 2.166 2.335 0.170
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.981 0.168
H2SO4 Sulfuric acid rSO 1.422 1.590 0.168
SO2F2 Sulfuryl fluoride rOS 1.405 1.573 0.168
KBr Potassium Bromide rKBr 2.821 2.988 0.167
F2SO Thionyl Fluoride rOS 1.413 1.577 0.165
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.650 0.165
PS phosphorus sulfide rPS 1.900 2.064 0.164
PS phosphorus sulfide rPS 1.900 2.064 0.164
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.943 0.163
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.162
CCl2O Phosgene rCCl 1.737 1.895 0.159
FNO3 Fluorine nitrate rNO 1.507 1.665 0.158
ClF Chlorine monofluoride rFCl 1.628 1.786 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
P2+ phosphorus dimer cation rPP 1.986 2.143 0.157
CH3NO3 Methyl nitrate rNO 1.402 1.558 0.156
C2H4S Thiirane rCS 1.815 1.970 0.155
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
AlCl Aluminum monochloride rAlCl 2.130 2.285 0.155
CH3CH2Cl Ethyl chloride rCCl 1.789 1.944 0.155
SiHCl3 Trichlorosilane rSiCl 2.020 2.174 0.154
SO Sulfur monoxide rOS 1.500 1.654 0.154
SO Sulfur monoxide rOS 1.500 1.654 0.154
SOCl2 thionyl chloride rSO 1.443 1.597 0.154
ClNO Nitrosyl chloride rNCl 1.975 2.128 0.153
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.946 0.153
PO- phosphorus monoxide anion rOP 1.540 1.693 0.153
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
CH3ONO Methyl nitrite rNO 1.398 1.550 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.945 0.151
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.949 0.151
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.941 0.151
SO+ sulfur monoxide cation rOS 1.424 1.574 0.150
SF2 sulfur difluoride rSF 1.587 1.735 0.148
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.923 0.147
FO2 Dioxygen monofluoride rOO 1.200 1.347 0.147
KCl Potassium Chloride rKCl 2.667 2.813 0.147
BrO Bromine monoxide rOBr 1.718 1.864 0.146
Al2 Aluminum diatomic rAlAl 2.701 2.555 -0.146
Al2 Aluminum diatomic rAlAl 2.701 2.555 -0.146
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.911 0.145
SF5Cl sulfur chloropentafluoride rFS 1.576 1.721 0.145
CuF Copper monofluoride rCuF 1.745 1.600 -0.145
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.163 0.144
SF6 Sulfur Hexafluoride rSF 1.561 1.704 0.144
C5H8O Cyclopentanone rCH 1.095 1.238 0.143
PO2 Phosphorus dioxide rPO 1.467 1.607 0.140
CH3Cl Methyl chloride rCCl 1.785 1.924 0.139
CH2Cl chloromethyl radical rCCl 1.691 1.830 0.139
KF Potassium Fluoride rKF 2.171 2.310 0.138
CH2CHCl Ethene, chloro- rCCl 1.726 1.863 0.137
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.865 0.137
HNO3 Nitric acid rNO 1.406 1.541 0.135
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.898 0.135
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.870 0.135
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.852 0.134
C6H5Cl chlorobenzene rCCl 1.725 1.859 0.134
NS Mononitrogen monosulfide rNS 1.497 1.631 0.134
SF Monosulfur monofluoride rSF 1.599 1.733 0.133
SF Monosulfur monofluoride rSF 1.599 1.733 0.133
PF+ phosphorus monofluoride cation rFP 1.500 1.633 0.133
CH2Cl chloromethyl radical rCCl 1.691 1.823 0.132
HNO2 Nitrous acid rNO 1.442 1.574 0.132
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.922 0.132
CO Carbon monoxide rCO 1.128 1.260 0.131
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
BrF3 Bromine trifluoride rFBr 1.810 1.941 0.131
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.949 0.130
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.934 0.130
BrF5 bromine pentafluoride rFBr 1.774 1.904 0.130
GeCl Germanium monochloride rClGe 2.164 2.293 0.129
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.945 0.129
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
IF Iodine monofluoride rFI 1.910 2.038 0.129
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.895 0.128
O2 Oxygen diatomic rOO 1.208 1.335 0.128
CH3CH2SH ethanethiol rCS 1.820 1.947 0.127
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.926 0.127
Si2 Silicon diatomic rSiSi 2.246 2.119 -0.127
C3H7SH 1-Propanethiol rCS 1.820 1.946 0.126
C3H6S Thietane rCS 1.847 1.973 0.126
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.836 0.126
C3H3NO Isoxazole rNO 1.399 1.524 0.125
NF3 Nitrogen trifluoride rNF 1.365 1.489 0.125
O3 Ozone rOO 1.278 1.401 0.123
PO Phosphorus monoxide rPO 1.476 1.599 0.123
SiP Silicon monophosphide rSiP 2.078 2.200 0.123
O2 Oxygen diatomic rOO 1.208 1.330 0.122
O2 Oxygen diatomic rOO 1.208 1.330 0.122
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.525 0.122
CaOH Calcium monohydroxide rOCa 1.976 2.098 0.122
CH3CH2SH ethanethiol rCS 1.820 1.941 0.121
CH2Cl2 Methylene chloride rCCl 1.772 1.894 0.121
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.925 0.121
CH3SCH3 Dimethyl sulfide rCS 1.802 1.923 0.121
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.931 0.121
C4H5NO 3-Methylisoxazole rNO 1.403 1.524 0.121
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.932 0.121
OH- hydroxide anion rOH 0.964 1.084 0.120
GaAs Gallium arsenide rGaAs 2.530 2.650 0.120
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
SiS silicon monosulfide rSiS 1.929 2.048 0.118
CHCl3 Chloroform rCCl 1.762 1.880 0.118
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
BrF Bromine monofluoride rFBr 1.759 1.875 0.116
LiK Lithium Potassium rLiK 3.270 3.386 0.116
CHClCCl2 Trichloroethylene rCCl 1.714 1.830 0.116
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.833 0.116
F3PO Phosphoryl fluoride rFP 1.524 1.640 0.116
CH3SH Methanethiol rCS 1.818 1.934 0.116
NO- nitric oxide anion rNO 1.258 1.373 0.115
CHClCCl2 Trichloroethylene rCCl 1.720 1.835 0.115
C4H8S Thiophene, tetrahydro- rCS 1.835 1.950 0.115
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
C5H6S Thiophene, 3-methyl- rCS 1.714 1.828 0.114
HO2 Hydroperoxy radical rOO 1.331 1.445 0.114
CH3S thiomethoxy rCS 1.791 1.905 0.114
C4H4S Thiophene rCS 1.714 1.828 0.114
NO- nitric oxide anion rNO 1.258 1.371 0.113
MgCl magnesium monochloride rMgCl 2.199 2.312 0.113
C2Cl2 dichloroacetylene rCCl 1.612 1.724 0.112
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
AlS Aluminum sulfide rAlS 2.029 2.141 0.112
AlS Aluminum sulfide rAlS 2.029 2.141 0.112
CCl4 Carbon tetrachloride rCCl 1.767 1.878 0.111
GaAs Gallium arsenide rGaAs 2.530 2.640 0.110
F3PO Phosphoryl fluoride rPO 1.436 1.546 0.110
N2F2 (Z)-Difluorodiazene rNF 1.384 1.494 0.110
CF3Br Bromotrifluoromethane rCBr 1.923 2.033 0.109
GeCl2 Germanium dichloride rClGe 2.186 2.295 0.109
CHCCH2CH3 1-Butyne rCC 1.457 1.566 0.109
PF phosphorus monofluoride rFP 1.593 1.702 0.109
F2+ flourine diatomic cation rFF 1.322 1.431 0.109
PF phosphorus monofluoride rFP 1.593 1.701 0.108
BBr Boron monobromide rBBr 1.888 1.995 0.107
C12H8 biphenylene rCC 1.432 1.539 0.107
O2- oxygen diatomic anion rOO 1.350 1.457 0.107
H2O3 Hydrogen trioxide rOO 1.428 1.534 0.106
CH3I methyl iodide rCI 2.136 2.241 0.105
PF5 Phosphorus pentafluoride rPF 1.534 1.639 0.105
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
CH3CHNOH Acetaldoxime rNO 1.408 1.511 0.103
CuO Copper Monoxide rCuO 1.724 1.622 -0.103
K2 Potassium dimer rKK 3.905 4.007 0.102
F3NO Nitrogen trifluoride oxide rNF 1.431 1.532 0.101
CHClCCl2 Trichloroethylene rCCl 1.712 1.813 0.101
BCl boron monochloride rBCl 1.719 1.820 0.101
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.950 0.101
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.482 0.100
NF nitrogen fluoride rNF 1.317 1.417 0.100
NF nitrogen fluoride rNF 1.317 1.417 0.100
KH Potassium hydride rHK 2.243 2.342 0.100
C2Cl4 Tetrachloroethylene rCCl 1.718 1.817 0.099
NH2OH hydroxylamine rNO 1.453 1.551 0.098
SeO Selenium monoxide rSeO 1.639 1.738 0.098
CH2NOH formaldoxime rN-O 1.408 1.506 0.098
CH3OCl methyl hypochlorite rCO 1.389 1.487 0.098
F2O Difluorine monoxide rFO 1.405 1.502 0.097
SeO Selenium monoxide rSeO 1.639 1.736 0.097
FO Oxygen monofluoride rFO 1.354 1.450 0.095
FO Oxygen monofluoride rFO 1.354 1.450 0.095
C2H4O Ethylene oxide rCO 1.425 1.520 0.095
N2O4 Dinitrogen tetroxide rNN 1.782 1.876 0.094
N2O3 Dinitrogen trioxide rNN 1.864 1.958 0.094
NS+ nitrogen sulfide cation rNS 1.440 1.534 0.094
SiF3 Silicon trifluoride radical rFSi 1.565 1.659 0.094
NF nitrogen fluoride rNF 1.317 1.410 0.093
GaCl Gallium monochloride rClGa 2.202 2.294 0.093
CH3PH2 Methyl phosphine rCP 1.858 1.951 0.093
ClCN chlorocyanogen rCCl 1.629 1.721 0.092
HPO HPO rPO 1.512 1.604 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.091
C2 Carbon diatomic rCC 1.243 1.334 0.091
HCCCl Chloroacetylene rCCl 1.637 1.728 0.091
CH2O2 Dioxirane rCO 1.388 1.479 0.091
SeO2 Selenium dioxide rSeO 1.607 1.698 0.091
NS Mononitrogen monosulfide rNS 1.497 1.588 0.091
CH3Br methyl bromide rCBr 1.934 2.025 0.091
CH3CH2O Ethoxy radical rCC 1.521 1.430 -0.091
As2 Arsenic diatomic rAsAs 2.103 2.192 0.090
C3H8O2 1,3-Propanediol rCO 1.410 1.500 0.090
AlC Aluminum carbide rCAl 1.955 2.045 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
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.530 0.088
HPO HPO rPH 1.433 1.520 0.087
HO2 Hydroperoxy radical rOO 1.331 1.417 0.087
C2H5Br Ethyl bromide rCBr 1.950 2.037 0.087
NO3 Nitrogen trioxide rNO 1.238 1.324 0.087
MgS magnesium sulfide rMgS 2.143 2.228 0.086
CH2Br2 dibromomethane rCBr 1.925 2.010 0.085
SiO Silicon monoxide rSiO 1.510 1.595 0.085
PF5 Phosphorus pentafluoride rFP 1.577 1.662 0.085
CHBr3 bromoform rCBr 1.924 2.009 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
C6H5NO2 Nitrobenzene rNO 1.223 1.307 0.084
NO2 Nitrogen dioxide rNO 1.193 1.278 0.084
BeCl2 Beryllium chloride rBeCl 1.750 1.831 0.081
SiF silicon monofluoride rSiF 1.604 1.686 0.081
SiF silicon monofluoride rSiF 1.604 1.686 0.081
SiF2 Silicon difluoride rFSi 1.590 1.671 0.081
PN Phosphorus mononitride rPN 1.491 1.572 0.081
NaK Sodium Potassium rNaK 3.589 3.509 -0.080
SiH3F monofluorosilane rSiF 1.595 1.674 0.080
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
C2H5N Aziridine rCN 1.475 1.554 0.079
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.302 0.079
N2O3 Dinitrogen trioxide rNO 1.202 1.281 0.079
C3H8O2 Methane, dimethoxy- rCO 1.382 1.461 0.079
CS carbon monosulfide rCS 1.535 1.614 0.079
CF2 Difluoromethylene rCF 1.297 1.375 0.078
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.497 0.077
CF2 Difluoromethylene rCF 1.297 1.374 0.077
C12H8 biphenylene rCC 1.524 1.447 -0.077
CH3NO3 Methyl nitrate rNO 1.205 1.281 0.076
CH3NO2 Methane, nitro- rNO 1.224 1.300 0.076
HOF Hypofluorous acid rFO 1.442 1.518 0.076
CH3CHS Thioacetaldehyde rCS 1.610 1.685 0.075
C3H3NO Oxazole rCN 1.395 1.320 -0.075
LiS Lithium monosulfide rLiS 2.150 2.224 0.074
HNO3 Nitric acid rNO 1.211 1.285 0.074
FNO3 Fluorine nitrate rFO 1.409 1.483 0.074
MgCl2 Magnesium dichloride rMgCl 2.180 2.254 0.074
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.505 0.073
HF+ hydrogen fluoride cation rHF 1.014 1.088 0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
C2H3Br vinyl bromide rCBr 1.884 1.956 0.072
C3H4N2 1H-Pyrazole rNN 1.351 1.423 0.072
N2O4 Dinitrogen tetroxide rNO 1.190 1.262 0.072
LiCl lithium chloride rLiCl 2.021 2.093 0.072
LiCl lithium chloride rLiCl 2.021 2.093 0.072
HN3 hydrogen azide rNH 0.975 1.047 0.072
HNO Nitrosyl hydride rNO 1.209 1.281 0.072
CSe Carbon monoselenide rCSe 1.676 1.748 0.072
HCF Fluoromethylene rCF 1.305 1.377 0.072
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.494 0.072
FNO Nitrosyl fluoride rNO 1.136 1.207 0.071
SiF4 Silicon tetrafluoride rSiF 1.554 1.625 0.071
OH+ hydoxyl cation rHO 1.029 1.100 0.071
Ar2 Argon dimer rArAr 3.758 3.829 0.071
OH+ hydoxyl cation rHO 1.029 1.100 0.071
C4H10O Methyl propyl ether rCO 1.408 1.479 0.071
CF Fluoromethylidyne rCF 1.276 1.347 0.071
CH3OCHO methyl formate rCO 1.437 1.507 0.070
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.576 0.069
C3H8O2 Methane, dimethoxy- rCO 1.382 1.451 0.069
FCO Carbonyl fluoride rCF 1.326 1.395 0.069
C4H2O3 Maleic Anhydride rCO 1.386 1.455 0.069
FNO3 Fluorine nitrate rNO 1.184 1.253 0.069
HI Hydrogen iodide rHI 1.609 1.677 0.068
AlN Aluminum nitride rNAl 1.786 1.855 0.068
AlN Aluminum nitride rNAl 1.786 1.855 0.068
C4H10O Propane, 2-methoxy- rCO 1.422 1.490 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
CH3CH2SH ethanethiol rSH 1.322 1.389 0.067
CH3CH2SH ethanethiol rSH 1.322 1.389 0.067
C4H8O Furan, tetrahydro- rCO 1.428 1.495 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
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.513 -0.067
SiN Silicon nitride rSiN 1.575 1.642 0.067
HF Hydrogen fluoride rHF 0.917 0.984 0.067
HF Hydrogen fluoride rHF 0.917 0.984 0.067
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
DF Hydrofluoric acid-d rDF 0.917 0.984 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
Si2H6 disilane rSiSi 2.320 2.386 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
H2O2 Hydrogen peroxide rOH 0.950 1.016 0.066
AlH+ aluminum monohydride cation rHAl 1.602 1.668 0.066
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.934 0.066
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.482 0.066
C4H10O Ethoxy ethane rCO 1.411 1.476 0.065
CH3ONO Methyl nitrite rNO 1.182 1.247 0.065
NO Nitric oxide rNO 1.154 1.219 0.065
NO Nitric oxide rNO 1.154 1.219 0.065
HNO3 Nitric acid rNO 1.199 1.264 0.065
CH3SiH3 methyl silane rSiC 1.869 1.933 0.065
H2CS Thioformaldehyde rCS 1.611 1.675 0.064
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.176 -0.064
AlH aluminum monohydride rAlH 1.648 1.712 0.064
OH Hydroxyl radical rOH 0.970 1.033 0.064
OH Hydroxyl radical rOH 0.970 1.033 0.064
CH3OCHO methyl formate rCO 1.334 1.398 0.064
DO Hydroxyl-d rDO 0.970 1.033 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
OCS Carbonyl sulfide rCS 1.560 1.623 0.063
HOF Hypofluorous acid rOH 0.960 1.023 0.063
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.483 0.063
FNO Nitrosyl fluoride rNF 1.512 1.575 0.063
N2O3 Dinitrogen trioxide rNO 1.142 1.205 0.063
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
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
HCl+ hydrogen chloride cation rHCl 1.315 1.376 0.062
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.232 0.062
TiCl Titanium Monochloride rClTi 2.265 2.326 0.062
Cu2 Copper dimer rCuCu 2.220 2.281 0.062
BrNO Nitrosyl bromide rNO 1.146 1.207 0.061
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.471 0.061
ArH+ Argon hydride cation rHAr 1.292 1.353 0.061
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.017 0.061
CaOH Calcium monohydroxide rHO 0.930 0.991 0.061
GaF Gallium monofluoride rFGa 1.774 1.713 -0.061
C4H8O2 Ethyl acetate rCO 1.345 1.406 0.061
Si(CH3)4 tetramethylsilane rSiC 1.875 1.936 0.061
CH3OCH3 Dimethyl ether rCO 1.411 1.471 0.060
BrNO Nitrosyl bromide rNBr 2.140 2.200 0.060
C2F6 hexafluoroethane rCF 1.320 1.380 0.060
HOCl hypochlorous acid rOH 0.964 1.024 0.060
HOBr Hypobromous acid rOH 0.961 1.021 0.060
HOBr Hypobromous acid rOH 0.961 1.021 0.060
N2H4 Hydrazine rNN 1.446 1.506 0.060
BeCl beryllium chloride rBeCl 1.797 1.857 0.060
BeCl beryllium chloride rBeCl 1.797 1.857 0.060
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.402 0.060
PH phosphorus monohydride rHP 1.418 1.478 0.060
CH3SH Methanethiol rSH 1.329 1.389 0.060
CH3NO3 Methyl nitrate rNO 1.208 1.268 0.060
HNO2 Nitrous acid rOH 0.959 1.018 0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
F3NO Nitrogen trifluoride oxide rNO 1.158 1.217 0.059
H2O3 Hydrogen trioxide rOH 0.963 1.022 0.059
C2H6O2 1,2-Ethanediol rOH 0.950 1.009 0.059
PH phosphorus monohydride rHP 1.418 1.477 0.059
CF2O Carbonic difluoride rCF 1.312 1.370 0.058
HFCO formyl fluoride rCF 1.338 1.396 0.058
PH phosphorus monohydride rHP 1.420 1.478 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
NH Imidogen rHN 1.034 1.092 0.058
NH Imidogen rHN 1.034 1.092 0.058
C4H4O Furan rCO 1.362 1.420 0.058
C4H10O Methyl propyl ether rCO 1.413 1.471 0.058
SiH Silylidyne rSiH 1.520 1.578 0.057
SiH Silylidyne rSiH 1.520 1.578 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
C3H3NO Oxazole rCO 1.357 1.415 0.057
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.385 0.057
HNO3 Nitric acid rOH 0.964 1.021 0.057
CH3ONO Methyl nitrite rCO 1.437 1.494 0.057
CH2F2 Methane, difluoro- rCF 1.351 1.407 0.057
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.437 0.057
PH phosphorus monohydride rHP 1.420 1.477 0.057
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
C3H8O2 Methane, dimethoxy- rCO 1.432 1.488 0.056
N2O3 Dinitrogen trioxide rNO 1.217 1.273 0.056
CP Carbon monophosphide rCP 1.562 1.618 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.874 -0.056
C3O2 Carbon suboxide rCO 1.146 1.202 0.056
C2H6O2 1,2-Ethanediol rCO 1.420 1.476 0.056
CH2NOH formaldoxime rHO 0.956 1.012 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
AlN Aluminum nitride rNAl 1.786 1.731 -0.056
C5H12O Butane, 1-methoxy- rCO 1.415 1.470 0.055
HBr hydrogen bromide rHBr 1.414 1.470 0.055
NH Imidogen rNH 1.036 1.092 0.055
NH Imidogen rNH 1.036 1.092 0.055
PH phosphorus monohydride rPH 1.422 1.478 0.055
C4H5NO 3-Methylisoxazole rCO 1.342 1.397 0.055
CH3CHNOH Acetaldoxime rOH 0.956 1.011 0.055
NH Imidogen rHN 1.034 1.089 0.055
CS2 Carbon disulfide rCS 1.554 1.609 0.055
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.495 0.055
HCS+ Thioformyl cation rCS 1.478 1.533 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
CH3OH Methyl alcohol rOH 0.956 1.011 0.055
DS Mercapto-d rSD 1.341 1.395 0.055
H2O Water rOH 0.958 1.012 0.054
CF3COOH trifluoroacetic acid rCF 1.325 1.379 0.054
HCl Hydrogen chloride rHCl 1.275 1.329 0.054
DCl Hydrochloric acid-d rDCl 1.275 1.329 0.054
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.552 0.054
SH Mercapto radical rSH 1.341 1.395 0.054
SH Mercapto radical rSH 1.341 1.395 0.054
SiH+ silicon monohydride cation rHSi 1.504 1.558 0.054
SiH+ silicon monohydride cation rHSi 1.504 1.558 0.054
PH phosphorus monohydride rPH 1.422 1.477 0.054
NaBr Sodium Bromide rNaBr 2.502 2.556 0.054
CH3OH Methyl alcohol rOH 0.956 1.010 0.054
CH3CH2SH ethanethiol rSH 1.336 1.390 0.054
CH3CH2SH ethanethiol rSH 1.336 1.390 0.054
ClNO Nitrosyl chloride rNO 1.139 1.193 0.054
CHF3 Methane, trifluoro- rCF 1.332 1.386 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.054
FCN Cyanogen fluoride rCF 1.262 1.316 0.054
CH3CH2SH ethanethiol rSH 1.336 1.389 0.053
CH3CH2SH ethanethiol rSH 1.336 1.389 0.053
HCOOH Formic acid rCO 1.343 1.396 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.401 0.053
C3H3NO Isoxazole rCO 1.344 1.397 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.358 0.053
C3H7SH 1-Propanethiol rSH 1.336 1.389 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.393 0.053
NH Imidogen rNH 1.036 1.089 0.053
SiH2 silicon dihydride rSiH 1.514 1.567 0.053
SiH2 silicon dihydride rSiH 1.514 1.567 0.053
GeH germylidene rHGe 1.588 1.641 0.053
NaS Sodium sulfide rNaS 2.489 2.542 0.053
CH3SeH Methane selenol rCSe 1.959 2.012 0.053
BBr3 Boron tribromide rBBr 1.893 1.946 0.053
CF4 Carbon tetrafluoride rCF 1.315 1.368 0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
CF3COOH trifluoroacetic acid rHO 0.960 1.012 0.052
CH3NO2 Methane, nitro- rCN 1.489 1.541 0.052
H2SO4 Sulfuric acid rOH 0.970 1.022 0.052
MgH magnesium monohydride rMgH 1.730 1.782 0.052
BF Boron monofluoride rBF 1.267 1.319 0.052
C3H6O3 1,3,5-Trioxane rCO 1.421 1.472 0.052
LiBr Lithium Bromide rLiBr 2.170 2.222 0.052
B2Cl4 Diboron tetrachloride rBCl 1.750 1.802 0.052
B2Cl4 Diboron tetrachloride rBCl 1.750 1.802 0.052
N2H2 trans-diazine rNN 1.252 1.303 0.051
N2H2 trans-diazine rNN 1.252 1.303 0.051
BH3NH3 borane ammonia rBN 1.645 1.697 0.051
H2S Hydrogen sulfide rSH 1.336 1.387 0.051
H2S Hydrogen sulfide rSH 1.336 1.387 0.051
AsH3 Arsine rHAs 1.511 1.562 0.051
AsH3 Arsine rHAs 1.511 1.562 0.051
H2Se Hydrogen selenide rHSe 1.460 1.511 0.051
ClNO2 Nitryl chloride rNO 1.202 1.253 0.051
CH2PH H2CPH rCP 1.673 1.724 0.051
CH2PH H2CPH rCP 1.673 1.724 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
H2S2 Disulfane rSH 1.342 1.393 0.051
C6H5OH phenol rOH 0.956 1.007 0.051
D2S Hydrogen sulfide-d2 rDS 1.336 1.387 0.051
NH2OH hydroxylamine rOH 0.962 1.012 0.050
C3H8O2 Propylene glycol rCO 1.420 1.470 0.050
C5H7N Cyclobutanecarbonitrile rCC 1.551 1.601 0.050
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.456 0.050
607 molecules.