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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
XeF4 Xenon tetrafluoride rFXe 1.935 13.192 11.257
XeF2 Xenon difluoride rFXe 1.974 13.185 11.211
ClF3 Chlorine trifluoride rFCl 1.597 11.434 9.837
ClF3 Chlorine trifluoride rFCl 1.597 11.434 9.837
ClF3 Chlorine trifluoride rFCl 1.697 11.434 9.737
ClF3 Chlorine trifluoride rFCl 1.697 11.434 9.737
KrF2 Krypton difluoride rFKr 1.875 11.585 9.710
S4 Sulfur tetramer rSS 2.155 11.421 9.266
ClF5 chlorinepentafluoride rFCl 1.650 9.251 7.601
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
S4 Sulfur tetramer rSS 2.155 5.779 3.624
C4H6 1-Methylcyclopropene rCH 1.085 4.286 3.201
C4H6 1-Methylcyclopropene rCH 1.087 3.500 2.413
CaF Calcium monofluoride rFCa 1.967 4.066 2.099
Be2 Beryllium diatomic rBeBe 2.460 3.616 1.156
Mg2 Magnesium diatomic rMgMg 3.891 2.821 -1.069
C2H4O3 trioxolane124 rCN 1.303 2.247 0.944
C4H6 1-Methylcyclopropene rCC 1.476 2.283 0.807
S4 Sulfur tetramer rSS 2.155 2.961 0.806
NaK Sodium Potassium rNaK 3.589 2.831 -0.758
C4H6 1-Methylcyclopropene rCH 1.087 1.842 0.755
HSSSH trisulfane rHS 1.344 2.098 0.754
HSSSH trisulfane rHS 1.344 2.098 0.754
HSSSH trisulfane rHS 1.344 2.098 0.754
HSSSH trisulfane rHS 1.344 2.098 0.754
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3SO2NH2 methanesulfonamide rCN 1.207 1.928 0.721
Na2 Sodium diatomic rNaNa 3.079 2.360 -0.718
Na2 Sodium diatomic rNaNa 3.079 2.360 -0.718
C4H6 1-Methylcyclopropene rCH 1.098 1.795 0.697
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
GaP Gallium monophosphide rPGa 2.450 1.892 -0.558
GaP Gallium monophosphide rPGa 2.450 1.892 -0.558
GaP Gallium monophosphide rPGa 2.450 1.892 -0.558
GaP Gallium monophosphide rPGa 2.450 1.892 -0.558
AlP Aluminum monophosphide rAlP 2.400 1.890 -0.510
AlP Aluminum monophosphide rAlP 2.400 1.890 -0.510
AlP Aluminum monophosphide rAlP 2.400 1.890 -0.510
C2H4F2 1,2-difluoroethane rCH 1.093 1.586 0.493
C2H4F2 1,2-difluoroethane rCH 1.093 1.583 0.490
GaAs Gallium arsenide rGaAs 2.530 2.052 -0.478
GaAs Gallium arsenide rGaAs 2.530 2.052 -0.478
CH3CH2SH ethanethiol rCH 1.089 1.563 0.474
CH3CH2SH ethanethiol rCH 1.089 1.560 0.471
CH3CH2SH ethanethiol rCH 1.092 1.563 0.471
ONNO NO dimer rNN 2.236 1.767 -0.469
CH3CH2SH ethanethiol rCH 1.092 1.560 0.468
C4H6 1-Methylcyclopropene rCH 1.070 1.527 0.457
CaO Calcium monoxide rOCa 1.822 2.276 0.454
CaO Calcium monoxide rOCa 1.822 2.276 0.454
K2 Potassium diatomic rKK 3.905 3.470 -0.435
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
C4H10O Methyl propyl ether rCC 1.530 1.103 -0.427
CH2CHCH2F Allyl Fluoride rHC 1.130 1.553 0.423
GaAs Gallium arsenide rGaAs 2.530 2.108 -0.422
GaAs Gallium arsenide rGaAs 2.530 2.108 -0.422
CH2CHCH2F Allyl Fluoride rHC 1.130 1.551 0.421
C4H6 1-Methylcyclopropene rCC 1.515 1.105 -0.410
GaP Gallium monophosphide rPGa 2.450 2.042 -0.408
GaP Gallium monophosphide rPGa 2.450 2.042 -0.408
GaP Gallium monophosphide rPGa 2.450 2.042 -0.408
GaP Gallium monophosphide rPGa 2.450 2.042 -0.408
AlP Aluminum monophosphide rAlP 2.260 1.890 -0.370
AlP Aluminum monophosphide rAlP 2.260 1.890 -0.370
AlP Aluminum monophosphide rAlP 2.260 1.890 -0.370
C3H3NO Isoxazole rCH 1.075 1.440 0.365
C4H10O Methyl propyl ether rCH 1.099 1.460 0.361
GaP Gallium monophosphide rPGa 2.250 1.892 -0.358
GaP Gallium monophosphide rPGa 2.250 1.892 -0.358
GaP Gallium monophosphide rPGa 2.250 1.892 -0.358
GaP Gallium monophosphide rPGa 2.250 1.892 -0.358
OClO Chlorine dioxide rClO 1.470 1.818 0.348
GaP Gallium monophosphide rPGa 2.240 1.892 -0.348
GaP Gallium monophosphide rPGa 2.240 1.892 -0.348
GaP Gallium monophosphide rPGa 2.240 1.892 -0.348
GaP Gallium monophosphide rPGa 2.240 1.892 -0.348
Be2 Beryllium diatomic rBeBe 2.460 2.121 -0.339
GaF Gallium monofluoride rFGa 1.774 1.438 -0.336
GaF Gallium monofluoride rFGa 1.774 1.438 -0.336
AlP Aluminum monophosphide rAlP 2.220 1.890 -0.330
AlP Aluminum monophosphide rAlP 2.220 1.890 -0.330
AlP Aluminum monophosphide rAlP 2.220 1.890 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.070 -0.330
Si2H2 disilyne rSiSi 2.215 1.888 -0.327
NH3BF3 Amminetrifluoroboron rBN 1.673 1.997 0.324
GaBr Gallium monobromide rGaBr 2.352 2.036 -0.316
N2 Nitrogen diatomic rNN 1.098 1.413 0.316
N2 Nitrogen diatomic rNN 1.098 1.413 0.316
C2H2+ acetylene cation rCH 1.077 1.379 0.302
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
GaCl Gallium monochloride rClGa 2.202 1.904 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
B2 Boron diatomic rBB 1.590 1.326 -0.264
NaS Sodium sulfide rNaS 2.489 2.225 -0.264
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.622 0.263
CH3CH2SH ethanethiol rCS 1.820 1.560 -0.260
CH3CH2SH ethanethiol rCS 1.820 1.563 -0.257
S4 Sulfur tetramer rSS 1.898 2.148 0.250
Si2H2 disilyne rSiH 1.668 1.423 -0.245
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.274 0.244
SOCl2 thionyl chloride rSCl 2.076 2.319 0.243
N2O3 Dinitrogen trioxide rNN 1.864 2.106 0.242
C2H6O2S Dimethyl sulfone rSO 1.431 1.664 0.233
NaH sodium hydride rNaH 1.887 1.655 -0.231
NS+ nitrogen sulfide cation rNS 1.440 1.667 0.227
GaH Gallium monohydride rGaH 1.663 1.436 -0.227
GaH Gallium monohydride rGaH 1.663 1.437 -0.226
CaC Calcium monocarbide rCCa 2.302 2.527 0.225
C4H6 1-Methylcyclopropene rCC 1.300 1.523 0.223
NO+ nitric oxide cation rNO 1.066 1.284 0.218
NO+ nitric oxide cation rNO 1.066 1.284 0.218
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
Si2H2 disilyne rSiH 1.668 1.451 -0.217
Si2H2 disilyne rSiSi 2.215 1.999 -0.217
S3 Sulfur trimer rSS 1.917 2.132 0.215
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
AlN Aluminum nitride rNAl 1.786 1.578 -0.208
Ne2+ Neon diatomic cation rNeNe 1.765 1.557 -0.208
GaP Gallium monophosphide rPGa 2.250 2.042 -0.208
GaP Gallium monophosphide rPGa 2.250 2.042 -0.208
GaP Gallium monophosphide rPGa 2.250 2.042 -0.208
GaP Gallium monophosphide rPGa 2.250 2.042 -0.208
Cl2+ chlorine diatomic cation rClCl 1.892 2.094 0.203
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.242 0.202
ScO Scandium monoxide rOSc 1.668 1.870 0.202
N2 Nitrogen diatomic rNN 1.213 1.413 0.201
N2 Nitrogen diatomic rNN 1.213 1.413 0.201
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.609 0.200
SO3 Sulfur trioxide rSO 1.418 1.617 0.199
NaO sodium monoxide rONa 2.052 1.853 -0.198
GaP Gallium monophosphide rPGa 2.240 2.042 -0.198
GaP Gallium monophosphide rPGa 2.240 2.042 -0.198
GaP Gallium monophosphide rPGa 2.240 2.042 -0.198
GaP Gallium monophosphide rPGa 2.240 2.042 -0.198
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.733 0.194
FSSF Difluorodisulfane rSS 1.890 2.084 0.194
S2+ sulfur diatomic cation rSS 1.825 2.018 0.193
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
NaF sodium fluoride rNaF 1.926 1.734 -0.192
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
SO Sulfur monoxide rSO 1.481 1.667 0.186
SO Sulfur monoxide rSO 1.481 1.667 0.186
SO Sulfur monoxide rSO 1.481 1.667 0.186
SO Sulfur monoxide rSO 1.481 1.667 0.186
NaBr Sodium Bromide rNaBr 2.502 2.316 -0.186
Si2H2 disilyne rSiSi 2.215 2.033 -0.183
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.665 0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
N2O Nitrous oxide rNN 1.128 1.305 0.176
N2O Nitrous oxide rNN 1.128 1.305 0.176
SSO Disulfur monoxide rSO 1.456 1.632 0.176
CH2N2 diazirine rNN 1.228 1.403 0.175
CFCl chlorofluoromethylene rCCl 1.714 1.889 0.175
S2N2 Disulfur dinitride rNS 1.642 1.816 0.174
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
NCl nitrogen monochloride rNCl 1.611 1.778 0.167
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rOS 1.500 1.667 0.167
Al2 Aluminum diatomic rAlAl 2.701 2.535 -0.166
FNO Nitrosyl fluoride rNO 1.136 1.301 0.165
NaI Sodium Iodide rNaI 2.711 2.550 -0.161
F2SO Thionyl Fluoride rFS 1.585 1.746 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
LiK Lithium Potassium rLiK 3.270 3.115 -0.155
LiCl- lithium chloride anion rLiCl 2.180 2.025 -0.155
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.890 0.154
C2H2+ acetylene cation rCC 1.253 1.406 0.153
N2O3 Dinitrogen trioxide rNO 1.142 1.295 0.153
NCl nitrogen monochloride rNCl 1.611 1.763 0.153
SeO Selenium monoxide rSeO 1.639 1.791 0.152
CaCl calcium monochloride rClCa 2.437 2.588 0.151
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
C5H6 Propellane rCC 1.596 1.746 0.150
FO Oxygen monofluoride rFO 1.354 1.501 0.147
OPCl Phosphorus oxychloride rPCl 2.059 2.205 0.147
H2COO Dioxymethyl radical rCO 1.272 1.417 0.145
GaCl3 Gallium trichloride rClGa 2.180 2.037 -0.144
GaCl3 Gallium trichloride rClGa 2.180 2.037 -0.143
SF6 Sulfur Hexafluoride rSF 1.561 1.702 0.141
SSO Disulfur monoxide rSS 1.884 2.026 0.141
O2 Oxygen diatomic rOO 1.208 1.348 0.141
SeF4 Selenium tetrafluoride rFSe 1.682 1.822 0.140
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.892 0.140
LiOH lithium hydroxide rLiO 1.582 1.442 -0.139
IO Iodine monoxide rIO 1.868 2.006 0.138
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.733 0.137
CCl carbon monochloride rCCl 1.649 1.786 0.137
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
BrNO Nitrosyl bromide rNO 1.146 1.280 0.134
SF5Cl sulfur chloropentafluoride rFS 1.576 1.709 0.133
F2SO Thionyl Fluoride rOS 1.413 1.545 0.133
LiS Lithium monosulfide rLiS 2.150 2.018 -0.132
CHF2Cl difluorochloromethane rCCl 1.747 1.878 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
HeH+ Helium hydride cation rHHe 0.790 0.919 0.130
HeH+ Helium hydride cation rHHe 0.790 0.919 0.130
ONNO NO dimer rNO 1.161 1.291 0.130
OH- hydroxide anion rOH 0.964 1.093 0.129
OH- hydroxide anion rOH 0.964 1.093 0.129
C2H6O2S Dimethyl sulfone rCS 1.777 1.906 0.129
CF2Cl2 difluorodichloromethane rCCl 1.744 1.873 0.129
FNO2 Nitryl fluoride rNO 1.180 1.309 0.129
BC boron monocarbide rBC 1.491 1.363 -0.128
NCl3 nitrogen trichloride rNCl 1.754 1.880 0.127
NCl3 nitrogen trichloride rNCl 1.754 1.880 0.127
PN Phosphorus mononitride rPN 1.491 1.618 0.127
LiF lithium fluoride rLiF 1.564 1.437 -0.127
MgH+ magnesium monohydride cation rMgH 1.652 1.526 -0.126
MgH magnesium monohydride rMgH 1.730 1.604 -0.125
CaBr Calcium monobromide rCaBr 2.594 2.719 0.125
GaF3 Gallium trifluoride rFGa 1.725 1.601 -0.124
GaF3 Gallium trifluoride rFGa 1.725 1.601 -0.124
ClO Monochlorine monoxide rClO 1.596 1.719 0.123
ClNO Nitrosyl chloride rNO 1.139 1.262 0.123
NaCl Sodium Chloride rNaCl 2.361 2.238 -0.122
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
CH3OCl methyl hypochlorite rOCl 1.674 1.796 0.122
CHFClBr fluorochlorobromomethane rCCl 1.745 1.866 0.121
CHFClBr fluorochlorobromomethane rCCl 1.745 1.866 0.121
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
ClOOCl Dichlorine dioxide rOCl 1.704 1.825 0.121
CHONH2 formamide rCN 1.350 1.471 0.121
SFCl Sulfur chloride fluoride rSCl 1.994 2.115 0.121
GeH germylidene rGeH 1.588 1.473 -0.115
GeH germylidene rGeH 1.588 1.473 -0.115
CO Carbon monoxide rCO 1.128 1.243 0.115
HCCl Chloromethylene rCCl 1.696 1.811 0.115
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.508 1.622 0.114
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.508 1.622 0.114
LiI Lithium Iodide rLiI 2.392 2.278 -0.114
HNO Nitrosyl hydride rNO 1.209 1.322 0.113
HNO3 Nitric acid rNO 1.199 1.312 0.113
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
CH2NN diazomethane rCN 1.300 1.412 0.112
GeH2 germylene rGeH 1.588 1.477 -0.112
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
GeH2 germylene rGeH 1.588 1.477 -0.111
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.622 0.111
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.622 0.111
C4H8O2 Ethyl acetate rCO 1.448 1.559 0.111
CH3CSNH2 Ethanethioamide rCN 1.356 1.466 0.110
PF5 Phosphorus pentafluoride rPF 1.534 1.643 0.109
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
B2 Boron diatomic rBB 1.590 1.482 -0.108
CH3NO nitrosomethane rNO 1.211 1.319 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
HN3 hydrogen azide rNH 0.975 1.082 0.107
HN3 hydrogen azide rNH 0.975 1.082 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
NH2CONH2 Urea rCN 1.378 1.485 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
S3 Sulfur trimer rSS 1.917 2.023 0.106
NH2CONH2 Urea rCN 1.378 1.484 0.106
N2H2 (E)-diazene rNN 1.252 1.357 0.106
N2H2 (E)-diazene rNN 1.252 1.357 0.106
SCl sulfur monochloride rSCl 1.975 2.081 0.106
SCl sulfur monochloride rSCl 1.975 2.081 0.106
Cl2 Chlorine diatomic rClCl 1.988 2.093 0.106
LiO lithium oxide rLiO 1.688 1.583 -0.105
NO2 Nitrogen dioxide rNO 1.193 1.298 0.105
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
S2 Sulfur diatomic rSS 1.889 1.994 0.104
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
ScH Scandium monohydride rScH 1.775 1.880 0.104
OClO Chlorine dioxide rClO 1.470 1.574 0.104
CH3NO2 Methane, nitro- rNO 1.224 1.327 0.103
C3F8 perfluoropropane rCC 1.546 1.647 0.101
O2 Oxygen diatomic rOO 1.208 1.308 0.100
O2 Oxygen diatomic rOO 1.208 1.308 0.100
AlH2 aluminum dihydride rAlH 1.590 1.490 -0.100
HCONHCH3 N-methylformamide rCN 1.366 1.466 0.100
BrO Bromine monoxide rOBr 1.718 1.817 0.099
BrO Bromine monoxide rOBr 1.718 1.817 0.099
HNO3 Nitric acid rNO 1.211 1.310 0.099
He2+ helium diatomic cation rHeHe 1.081 1.179 0.099
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.314 0.099
HCO Formyl radical rCH 1.080 1.178 0.098
CaS Calcium sulfide rSCa 2.318 2.416 0.098
MgF2 Magnesium fluoride rFMg 1.770 1.672 -0.098
MgOH magnesium hydroxide rMgO 1.767 1.669 -0.098
NH2CN cyanamide rCN 1.347 1.445 0.098
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
GeF Germanium monofluoride rFGe 1.745 1.649 -0.096
GeF Germanium monofluoride rFGe 1.745 1.649 -0.096
AsN Arsenic mononitride rNAs 1.618 1.713 0.095
CH3NO nitrosomethane rCN 1.482 1.576 0.094
KOH Potassium hydroxide rOH 0.912 1.006 0.094
NHCl2 dichloroamine rNCl 1.760 1.854 0.094
HCCCl Chloroacetylene rCCl 1.637 1.731 0.094
SCl2 Sulfur dichloride rSCl 2.013 2.107 0.094
SCl2 Sulfur dichloride rSCl 2.013 2.107 0.094
IF Iodine monofluoride rFI 1.910 2.003 0.094
C2H4F2 1,2-difluoroethane rCC 1.493 1.586 0.093
C2H4F2 1,2-difluoroethane rCC 1.493 1.586 0.093
N2O3 Dinitrogen trioxide rNO 1.217 1.310 0.093
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.308 0.093
NS Mononitrogen monosulfide rNS 1.497 1.590 0.093
P2+ phosphorus diatomic cation rPP 1.986 2.079 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.407 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.407 0.093
BrNO Nitrosyl bromide rNBr 2.140 2.047 -0.093
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.730 0.092
FNO Nitrosyl fluoride rNF 1.512 1.420 -0.092
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
AlS Aluminum sulfide rAlS 2.029 1.937 -0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
ClF Chlorine monofluoride rFCl 1.628 1.719 0.091
C2H4F2 1,2-difluoroethane rCC 1.493 1.583 0.090
C2H4F2 1,2-difluoroethane rCC 1.493 1.583 0.090
HNO3 Nitric acid rNO 1.406 1.496 0.090
NO3 Nitrogen trioxide rNO 1.238 1.328 0.090
LiNH2 lithium amide rLiN 1.736 1.646 -0.090
CH2FCl fluorochloromethane rCCl 1.762 1.852 0.090
SiC silicon monocarbide rCSi 1.722 1.632 -0.090
SiC silicon monocarbide rCSi 1.722 1.632 -0.090
OPCl Phosphorus oxychloride rPO 1.462 1.551 0.089
C2H2N2O Furazan rCN 1.303 1.392 0.089
BClF2 Chlorodifluoroborane rBCl 1.728 1.816 0.088
CaBr2 Calcium dibromide rCaBr 2.616 2.704 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
GeO Germanium monoxide rOGe 1.625 1.537 -0.088
GeH3CH3 methyl germane rGeH 1.529 1.441 -0.088
HOCl hypochlorous acid rClO 1.697 1.785 0.088
GeO Germanium monoxide rOGe 1.625 1.537 -0.088
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.793 0.087
Si2H2 disilyne rSiH 1.668 1.754 0.086
Se2 Selenium diatomic rSeSe 2.166 2.252 0.086
SF2 sulfur difluoride rSF 1.587 1.673 0.085
GeS Germanium monosulfide rSGe 2.012 1.927 -0.085
C2H4F2 1,2-difluoroethane rCC 1.501 1.586 0.085
C2H4F2 1,2-difluoroethane rCC 1.501 1.586 0.085
NH2SH Thiohydroxylamine rNS 1.705 1.790 0.085
NH2SH Thiohydroxylamine rNS 1.705 1.790 0.085
HN3 hydrogen azide rNN 1.133 1.218 0.085
HN3 hydrogen azide rNN 1.133 1.218 0.085
BH3CO Borane carbonyl rBC 1.534 1.618 0.084
BH3CO Borane carbonyl rBC 1.534 1.618 0.084
NH+ imidogen cation rNH 1.070 1.154 0.084
PO Phosphorus monoxide rPO 1.476 1.560 0.084
GeF+ Germanium monofluoride cation rFGe 1.665 1.582 -0.084
C3O2 Carbon suboxide rCO 1.146 1.230 0.084
CH2BrCl Methane, bromochloro- rCCl 1.755 1.838 0.083
HOI Hypoiodous acid rOI 1.994 2.077 0.083
C4H6O2 2,3-Butanedione rCC 1.507 1.590 0.083
VO Vanadium monoxide rVO 1.589 1.506 -0.083
NO2 Nitrogen dioxide rNO 1.193 1.276 0.083
C3H2O3 vinylene carbonate rCO 1.364 1.447 0.083
C2H4F2 1,2-difluoroethane rCC 1.501 1.583 0.082
C2H4F2 1,2-difluoroethane rCC 1.501 1.583 0.082
TeO2 Tellurium Dioxide rOTe 1.830 1.912 0.082
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
HCO Formyl radical rCH 1.080 1.162 0.082
SOCl2 thionyl chloride rSO 1.443 1.524 0.081
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
H2O2 Hydrogen peroxide rOH 0.950 1.031 0.081
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.578 0.080
BrO+ Bromine monoxide cation rOBr 1.635 1.715 0.080
Li2+ lithium diatomic cation rLiLi 3.112 3.032 -0.080
KH Potassium hydride rKH 2.243 2.163 -0.079
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
CCl4 Carbon tetrachloride rCCl 1.767 1.846 0.079
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
CF3COOH trifluoroacetic acid rCC 1.546 1.624 0.078
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.876 0.077
FCN Cyanogen fluoride rCN 1.159 1.236 0.077
PCl phosphorus chloride rPCl 2.018 2.095 0.077
C4H8O2 Ethyl acetate rCO 1.345 1.421 0.076
C5H8O Cyclopentanone rCC 1.504 1.580 0.076
HCNO fulminic acid rCN 1.168 1.244 0.076
HCNO fulminic acid rCN 1.168 1.244 0.076
HOSH hydrogen thioperoxide rSO 1.662 1.738 0.076
NSe Nitrogen monoselenide rNSe 1.652 1.728 0.076
Si2H2 disilyne rSiSi 2.215 2.139 -0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
SiH2 silicon dihydride rSiH 1.514 1.438 -0.076
HCOOH Formic acid rCO 1.343 1.419 0.076
H2O2 Hydrogen peroxide rOH 0.950 1.025 0.075
H2O2 Hydrogen peroxide rOH 0.950 1.025 0.075
S2 Sulfur diatomic rSS 1.889 1.964 0.075
BrCN Cyanogen bromide rCN 1.158 1.233 0.075
FCO Carbonyl fluoride rCF 1.326 1.401 0.075
NH2SH Thiohydroxylamine rNS 1.705 1.780 0.075
NH2SH Thiohydroxylamine rNS 1.705 1.780 0.075
CH2O2 Dioxirane rCO 1.388 1.462 0.074
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.803 0.074
C3F6 hexafluoropropene rCC 1.513 1.587 0.074
NHCl2 dichloroamine rHN 1.014 1.088 0.074
PF5 Phosphorus pentafluoride rFP 1.577 1.651 0.074
AsF5 Arsenic pentafluoride rAsF 1.656 1.730 0.074
CF2O Carbonic difluoride rCO 1.174 1.247 0.073
GeSe Germanium monoselenide rGeSe 2.135 2.061 -0.073
SF4 Sulfur tetrafluoride rSF 1.646 1.719 0.073
SF4 Sulfur tetrafluoride rSF 1.646 1.719 0.073
HCCCN Cyanoacetylene rCN 1.161 1.234 0.073
CH(CN)3 tricyanomethane rCN 1.158 1.231 0.073
C(CN)4 tetracyanomethane rCN 1.161 1.234 0.073
CH2CHCH2F Allyl Fluoride rCC 1.480 1.553 0.073
CH2CHCH2F Allyl Fluoride rCC 1.480 1.553 0.073
N3 azide radical rNN 1.181 1.254 0.073
N3 azide radical rNN 1.181 1.254 0.073
C2H5CN ethyl cyanide rCN 1.153 1.226 0.072
CaOH Calcium monohydroxide rOCa 1.976 2.048 0.072
CHCl3 Chloroform rCCl 1.762 1.834 0.072
COBr2 Carbonic dibromide rCO 1.172 1.244 0.072
ScF Scandium monofluoride rFSc 1.788 1.859 0.072
CH3CH2O Ethoxy radical rCO 1.388 1.460 0.072
ICN Cyanogen iodide rCN 1.160 1.232 0.072
Ar2+ Argon diatomic cation rArAr 2.320 2.391 0.071
CH2CHCH2F Allyl Fluoride rCC 1.480 1.551 0.071
CH2CHCH2F Allyl Fluoride rCC 1.480 1.551 0.071
FSN Thiazyl fluoride rFS 1.643 1.714 0.071
HOF Hypofluorous acid rOH 0.960 1.031 0.071
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.572 0.071
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.572 0.071
FCN Cyanogen fluoride rCF 1.262 1.333 0.071
C6H5CN phenyl cyanide rCN 1.158 1.229 0.071
HCCl Chloromethylene rCCl 1.696 1.767 0.071
HFCO formyl fluoride rCO 1.181 1.252 0.071
NH2SH Thiohydroxylamine rNS 1.719 1.790 0.071
NH2SH Thiohydroxylamine rNS 1.719 1.790 0.071
ClCOClCO Oxalyl chloride rCC 1.534 1.604 0.070
GeH3F monofluorogermane rGeH 1.515 1.445 -0.070
C3H7NO dimethylformamide rCN 1.391 1.461 0.070
C3H7NO dimethylformamide rCN 1.391 1.461 0.070
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.798 0.070
CBr Carbon monobromide rCBr 1.821 1.891 0.070
CO Carbon monoxide rCO 1.128 1.198 0.070
N2O Nitrous oxide rNO 1.184 1.254 0.069
C4H8O2 1,3-Dioxane rCO 1.393 1.462 0.069
N2O Nitrous oxide rNO 1.184 1.254 0.069
OCS Carbonyl sulfide rCO 1.160 1.229 0.069
CHONH2 formamide rCN 1.350 1.419 0.069
CH2NN diazomethane rNN 1.139 1.208 0.069
KOH Potassium hydroxide rOK 2.212 2.143 -0.069
CO2 Carbon dioxide rCO 1.162 1.231 0.069
CO2 Carbon dioxide rCO 1.162 1.231 0.069
CaOH Calcium monohydroxide rOH 0.930 0.998 0.068
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.804 0.068
NHF2 difluoramine rHN 1.026 1.094 0.068
CH3CN Acetonitrile rCN 1.157 1.225 0.068
NH2CN cyanamide rCN 1.159 1.228 0.068
CH3NO2 Methane, nitro- rCN 1.489 1.557 0.068
CH2CHCHO Acrolein rCC 1.468 1.536 0.068
CH2CHCHO Acrolein rCC 1.468 1.536 0.068
C3H2N2 Malononitrile rCN 1.160 1.228 0.068
LiH Lithium Hydride rLiH 1.595 1.527 -0.068
GaP Gallium monophosphide rPGa 2.110 2.042 -0.068
GaP Gallium monophosphide rPGa 2.110 2.042 -0.068
GaP Gallium monophosphide rPGa 2.110 2.042 -0.068
GaP Gallium monophosphide rPGa 2.110 2.042 -0.068
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.810 0.068
HCN Hydrogen cyanide rCN 1.156 1.223 0.067
HCOOH Formic acid rCO 1.343 1.410 0.067
HCN Hydrogen cyanide rCN 1.156 1.223 0.067
HOBr Hypobromous acid rOH 0.961 1.028 0.067
HOBr Hypobromous acid rOH 0.961 1.028 0.067
HCOOH Formic acid rCO 1.343 1.410 0.067
CHOOCHO diformyl ether rCO 1.364 1.431 0.067
CHOOCHO diformyl ether rCO 1.184 1.251 0.067
GeF2 Germanium difluoride rGeCl 1.732 1.665 -0.067
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.226 0.067
CH3CHNOH Acetaldoxime rCN 1.276 1.343 0.067
BO2 Boron dioxide rBO 1.265 1.199 -0.066
H2O3 Hydrogen trioxide rOH 0.963 1.029 0.066
Si2H6 disilane rSiSi 2.320 2.254 -0.066
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.092 0.066
LiCl lithium chloride rLiCl 2.021 1.955 -0.066
SeCl2 Selenium Dichloride rClSe 2.157 2.223 0.066
C2H2O4 Oxalic Acid rCO 1.336 1.402 0.066
AlH+ aluminum monohydride cation rAlH 1.602 1.536 -0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
C2H2O4 Oxalic Acid rCO 1.336 1.401 0.065
HO2 Hydroperoxy radical rOH 0.971 1.036 0.065
HCNO fulminic acid rCN 1.168 1.233 0.065
HCNO fulminic acid rCN 1.168 1.233 0.065
OCSe Carbonyl selenide rCO 1.159 1.224 0.065
OCSe Carbonyl selenide rCO 1.159 1.224 0.065
C3F8 perfluoropropane rCF 1.330 1.395 0.065
HOCH2COOH Hydroxyacetic acid rOH 0.956 1.021 0.065
CH2NOH formaldoxime rOH 0.956 1.021 0.065
CF3COOH trifluoroacetic acid rCF 1.325 1.390 0.065
CF3COOH trifluoroacetic acid rCO 1.192 1.257 0.065
NH Imidogen rNH 1.034 1.099 0.065
HNCS Isothiocyanic acid rCN 1.207 1.272 0.065
BH Boron monohydride rBH 1.232 1.168 -0.065
CH3CHNOH Acetaldoxime rOH 0.956 1.021 0.065
S4 Sulfur tetramer rSS 1.898 1.963 0.065
CH2CHCH2F Allyl Fluoride rCC 1.488 1.553 0.065
CH2CHCH2F Allyl Fluoride rCC 1.488 1.553 0.065
OH+ hydoxyl cation rOH 1.029 1.093 0.065
OH+ hydoxyl cation rOH 1.029 1.093 0.065
SiCl Clorosilylidyne rSiCl 2.061 2.126 0.064
BrCl Bromine monochloride rClBr 2.136 2.200 0.064
CH2ClI chloroiodomethane rCCl 1.774 1.838 0.064
CI4 tetraiodomethane rCI 2.157 2.221 0.064
HNO3 Nitric acid rOH 0.964 1.028 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
OH+ hydoxyl cation rOH 1.029 1.093 0.064
C3H3NO Oxazole rCN 1.292 1.355 0.064
F2 Fluorine diatomic rFF 1.412 1.348 -0.064
ArH+ Argon hydride cation rArH 1.292 1.356 0.064
ArH+ Argon hydride cation rArH 1.292 1.356 0.064
C2N2 Cyanogen rCN 1.154 1.217 0.063
CH2CHCH2F Allyl Fluoride rCC 1.488 1.551 0.063
CH2CHCH2F Allyl Fluoride rCC 1.488 1.551 0.063
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.798 0.063
BH3PH3 borane phosphine rBP 1.937 2.000 0.063
HOSH hydrogen thioperoxide rOH 0.961 1.024 0.063
CH2NOH formaldoxime rCN 1.276 1.339 0.063
PF2 Phosphorus difluoride rPF 1.579 1.642 0.063
CH2CHCHO Acrolein rCC 1.468 1.531 0.063
CH2CHCHO Acrolein rCC 1.468 1.531 0.063
CH2CHCHO Acrolein rCC 1.468 1.531 0.063
CH2CHCHO Acrolein rCC 1.468 1.531 0.063
HNCS Isothiocyanic acid rHN 0.993 1.056 0.063
OH Hydroxyl radical rOH 0.970 1.032 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
NH Imidogen rNH 1.036 1.099 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
CH(CN)3 tricyanomethane rCC 1.460 1.523 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C4H2O3 Maleic Anhydride rCO 1.192 1.254 0.062
HOI Hypoiodous acid rOH 0.967 1.029 0.062
NH2CN cyanamide rCN 1.159 1.222 0.062
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.841 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
CaH Calcium monohydride rCaH 2.003 2.064 0.062
CaH Calcium monohydride rCaH 2.003 2.064 0.062
N2H2 (E)-diazene rNH 1.028 1.090 0.062
N2H2 (E)-diazene rNH 1.028 1.090 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
C2H5F fluoroethane rCC 1.505 1.567 0.062
BH3CO Borane carbonyl rCO 1.135 1.197 0.062
SFCl Sulfur chloride fluoride rFS 1.606 1.668 0.062
CHF3 Methane, trifluoro- rCF 1.328 1.390 0.062
BH3CO Borane carbonyl rCO 1.135 1.196 0.061
HCS+ Thioformyl cation rCS 1.478 1.539 0.061
CH2CO Ketene rCO 1.162 1.223 0.061
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.381 0.061
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.381 0.061
SiH4 Silane rSiH 1.480 1.419 -0.061
HNCNH diiminomethane rCN 1.224 1.285 0.061
HNCNH diiminomethane rCN 1.224 1.285 0.061
NH2SH Thiohydroxylamine rNS 1.719 1.780 0.061
NH2SH Thiohydroxylamine rNS 1.719 1.780 0.061
CH3OH Methyl alcohol rOH 0.956 1.016 0.060
CH3OH Methyl alcohol rOH 0.956 1.016 0.060
CH3CHO Acetaldehyde rCC 1.501 1.561 0.060
AlNC Aluminum isocyanide rNC 1.163 1.223 0.060
B4H10 Tetraborane(10) rHB 1.315 1.255 -0.060
HCNO fulminic acid rNO 1.199 1.259 0.060
HCNO fulminic acid rNO 1.199 1.259 0.060
CH2Cl2 Methylene chloride rCCl 1.767 1.827 0.060
BeF2 Beryllium fluoride rBeF 1.400 1.341 -0.059
C6H5NO2 Nitrobenzene rCN 1.486 1.545 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CF3COOH trifluoroacetic acid rOH 0.960 1.019 0.059
CH2N2 diazirine rCN 1.482 1.541 0.059
CF2 Difluoromethylene rCF 1.297 1.356 0.059
HNCNH diiminomethane rNH 1.007 1.066 0.059
HNCNH diiminomethane rNH 1.007 1.066 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HF Hydrogen fluoride rHF 0.917 0.975 0.058
HF Hydrogen fluoride rHF 0.917 0.975 0.058
ClCOClCO Oxalyl chloride rCO 1.182 1.240 0.058
HCNO fulminic acid rNO 1.199 1.257 0.058
HCNO fulminic acid rNO 1.199 1.257 0.058
NH2OH hydroxylamine rOH 0.962 1.020 0.058
B4H10 Tetraborane(10) rHB 1.221 1.163 -0.058
NH2OH hydroxylamine rOH 0.962 1.020 0.058
CH3CH2CHO Propanal rCC 1.509 1.567 0.058
C2H2N2O Furazan rNO 1.373 1.431 0.058
CF2O Carbonic difluoride rCF 1.312 1.370 0.058
DF Hydrofluoric acid-d rDF 0.917 0.975 0.058
NF3 Nitrogen trifluoride rNF 1.365 1.423 0.058
CF3COOH trifluoroacetic acid rCO 1.353 1.411 0.058
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.406 0.057
HSiCl Chlorosilylene rSiCl 2.067 2.124 0.057
C3H6O 2-Propen-1-ol rOH 0.960 1.017 0.057
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.464 0.057
H2CO Formaldehyde rCO 1.205 1.262 0.057
H2CO Formaldehyde rCO 1.205 1.262 0.057
H2CO Formaldehyde rCO 1.205 1.262 0.057
HCONHCH3 N-methylformamide rCN 1.366 1.423 0.057
MgOH magnesium hydroxide rOH 0.940 0.997 0.057
HCNO fulminic acid rCH 1.027 1.084 0.057
HCNO fulminic acid rCH 1.027 1.084 0.057
C10H8 Azulene rCC 1.484 1.541 0.057
CH2CHCHO Acrolein rCC 1.479 1.536 0.057
CH2CHCHO Acrolein rCC 1.479 1.536 0.057
NH2 Amino radical rNH 1.024 1.081 0.057
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.567 0.057
TiH Titanium monohydride rHTi 1.785 1.728 -0.057
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
CH2CHOH ethenol rOH 0.960 1.016 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
SiC2 Silicon dicarbide rCC 1.265 1.321 0.056
C3H2N2 Malononitrile rCC 1.459 1.515 0.056
HOCl hypochlorous acid rOH 0.973 1.029 0.056
CHOOCHO diformyl ether rCO 1.195 1.251 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
H2O Water rOH 0.958 1.014 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
H2O Water rOH 0.958 1.014 0.056
Se2 Selenium diatomic rSeSe 2.166 2.221 0.055
NH2 Amino radical rNH 1.024 1.079 0.055
NH2CONH2 Urea rCN 1.378 1.433 0.055
HOCO+ Hydrocarboxyl cation rOH 0.977 1.032 0.055
HCCF Fluoroacetylene rCF 1.279 1.334 0.055
HCCF Fluoroacetylene rCF 1.279 1.334 0.055
CH3NC methyl isocyanide rCN 1.166 1.221 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
C4H8O2 Ethyl acetate rCC 1.508 1.563 0.055
CH2ClCHO chloroacetaldehyde rCO 1.206 1.261 0.055
C3H2O3 vinylene carbonate rCO 1.191 1.246 0.055
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.854 0.055
NH2OH hydroxylamine rNH 1.016 1.070 0.054
NH2OH hydroxylamine rNH 1.016 1.070 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
NH2SH Thiohydroxylamine rHN 1.008 1.062 0.054
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.262 0.054
AsH Arsenic monohydride rAsH 1.535 1.481 -0.054
AsH Arsenic monohydride rAsH 1.535 1.481 -0.054
C2H Ethynyl radical rCC 1.217 1.163 -0.054
CH2ClCHO chloroacetaldehyde rCC 1.521 1.575 0.054
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.460 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
HCOOH Formic acid rCO 1.202 1.256 0.054
C4H8O2 Ethyl acetate rCO 1.203 1.257 0.054
BS boron sulfide rBS 1.609 1.556 -0.054
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
CH2NH Methanimine rCN 1.273 1.326 0.053
HCOOH Formic acid rCO 1.202 1.255 0.053
C2H2O2 Ethanedial rCO 1.212 1.265 0.053
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.091 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
CH2NH Methanimine rNH 1.023 1.076 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
CH2CHCHO Acrolein rCO 1.213 1.266 0.053
NH2SH Thiohydroxylamine rHN 1.008 1.061 0.053
NH2SH Thiohydroxylamine rHN 1.008 1.061 0.053
NH2SH Thiohydroxylamine rHN 1.008 1.061 0.053
NH2SH Thiohydroxylamine rHN 1.008 1.061 0.053
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.835 0.053
CF3 Trifluoromethyl radical rCF 1.318 1.371 0.053
C3H4O Cyclopropanone rCO 1.191 1.244 0.053
NH2F monofluoroamine rNH 1.023 1.075 0.052
AsH Arsenic monohydride rAsH 1.535 1.482 -0.052
CH2ClCHO chloroacetaldehyde rCC 1.521 1.573 0.052
NH2CN cyanamide rNH 1.006 1.058 0.052
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
CH2ClCHO chloroacetaldehyde rCO 1.206 1.258 0.052
BrF Bromine monofluoride rFBr 1.759 1.811 0.052
P2 Phosphorus diatomic rPP 1.893 1.945 0.052
CH2CHCHO Acrolein rCC 1.479 1.531 0.052
CH2CHCHO Acrolein rCC 1.479 1.531 0.052
CH2CHCHO Acrolein rCC 1.479 1.531 0.052
CH2CHCHO Acrolein rCC 1.479 1.531 0.052
C4H6O2 2,3-Butanedione rCO 1.214 1.266 0.052
CHSNH2 thioformamide rCN 1.358 1.410 0.052
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.850 0.052
CHONH2 formamide rNH 1.001 1.052 0.051
CH3CH2CHO Propanal rCO 1.210 1.261 0.051
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.849 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
C3H8O2 1,3-Propanediol rCC 1.514 1.565 0.051
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
H2O+ water cation rOH 0.999 1.050 0.051
H2O+ water cation rOH 0.999 1.050 0.051
SeF4 Selenium tetrafluoride rFSe 1.771 1.822 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
CH2CHCHO Acrolein rCO 1.215 1.266 0.051
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
F2CCCF2 tetrafluoroallene rCF 1.320 1.371 0.051
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.376 0.051
CHONH2 formamide rNH 1.001 1.052 0.051
F2+ flourine diatomic cation rFF 1.322 1.372 0.050
F2+ flourine diatomic cation rFF 1.322 1.372 0.050
SiHF3 trifluorosilane rSiF 1.563 1.613 0.050
CH3CHFCH3 2-Fluoropropane rCC 1.521 1.571 0.050
HCOOH Formic acid rCO 1.202 1.252 0.050
C4 Carbon tetramer rCC 1.304 1.355 0.050
CH3CN Acetonitrile rCC 1.458 1.508 0.050
759 molecules.