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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 B3LYP/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.260 3.175
N2O3 Dinitrogen trioxide rNO 1.142 3.615 2.473
C4H6 1-Methylcyclopropene rCH 1.087 3.486 2.399
FOO Dioxygen monofluoride radical rFO 1.649 3.045 1.396
N2O3 Dinitrogen trioxide rNO 1.202 2.594 1.392
Mg2 Magnesium diatomic rMgMg 3.891 2.725 -1.165
C2H4O3 trioxolane124 rCN 1.303 2.261 0.958
FOO Dioxygen monofluoride radical rOO 1.200 2.122 0.922
S4 Sulfur tetramer rSS 2.155 2.973 0.818
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
CH3SO2NH2 methanesulfonamide rCN 1.207 1.985 0.778
HSSSH trisulfane rHS 1.344 2.115 0.771
HSSSH trisulfane rHS 1.344 2.115 0.771
HSSSH trisulfane rHS 1.344 2.114 0.771
HSSSH trisulfane rHS 1.344 2.114 0.771
NaK Sodium Potassium rNaK 3.589 2.836 -0.753
C4H6 1-Methylcyclopropene rCH 1.087 1.838 0.751
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.793 0.695
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
GaP Gallium monophosphide rPGa 2.450 1.770 -0.680
GaP Gallium monophosphide rPGa 2.450 1.770 -0.680
GaP Gallium monophosphide rPGa 2.450 1.770 -0.680
GaP Gallium monophosphide rPGa 2.450 1.770 -0.680
GaAs Gallium arsenide rGaAs 2.530 1.877 -0.653
GaAs Gallium arsenide rGaAs 2.530 1.877 -0.653
N2O3 Dinitrogen trioxide rNO 1.217 1.862 0.645
N2O3 Dinitrogen trioxide rNN 1.864 1.245 -0.619
Be2 Beryllium diatomic rBeBe 2.460 1.947 -0.513
C2H4F2 1,2-difluoroethane rCH 1.093 1.596 0.503
C2H4F2 1,2-difluoroethane rCH 1.093 1.593 0.500
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.432 -0.498
GaP Gallium monophosphide rPGa 2.250 1.770 -0.480
GaP Gallium monophosphide rPGa 2.250 1.770 -0.480
GaP Gallium monophosphide rPGa 2.250 1.770 -0.480
GaP Gallium monophosphide rPGa 2.250 1.770 -0.480
GaAs Gallium arsenide rGaAs 2.530 2.055 -0.475
GaAs Gallium arsenide rGaAs 2.530 2.055 -0.475
AlP Aluminum monophosphide rAlP 2.400 1.929 -0.471
AlP Aluminum monophosphide rAlP 2.400 1.929 -0.471
AlP Aluminum monophosphide rAlP 2.400 1.929 -0.471
GaP Gallium monophosphide rPGa 2.240 1.770 -0.470
GaP Gallium monophosphide rPGa 2.240 1.770 -0.470
GaP Gallium monophosphide rPGa 2.240 1.770 -0.470
GaP Gallium monophosphide rPGa 2.240 1.770 -0.470
CH3CH2SH ethanethiol rCH 1.089 1.559 0.470
CH3CH2SH ethanethiol rCH 1.092 1.559 0.467
CH3CH2SH ethanethiol rCH 1.089 1.555 0.466
CH3CH2SH ethanethiol rCH 1.089 1.555 0.466
CH3CH2SH ethanethiol rCH 1.092 1.555 0.463
CH3CH2SH ethanethiol rCH 1.092 1.555 0.463
C4H6 1-Methylcyclopropene rCH 1.070 1.526 0.456
HClO4 perchloric acid rOCl 1.641 2.096 0.455
C4H4N2 Succinonitrile rCC 1.561 1.107 -0.454
C4H4N2 Succinonitrile rCH 1.123 1.576 0.453
GaP Gallium monophosphide rPGa 2.450 2.002 -0.448
GaP Gallium monophosphide rPGa 2.450 2.002 -0.448
GaP Gallium monophosphide rPGa 2.450 2.002 -0.448
GaP Gallium monophosphide rPGa 2.450 2.002 -0.448
NaLi lithium sodium rLiNa 2.889 2.451 -0.438
NaLi lithium sodium rLiNa 2.889 2.451 -0.438
ONNO NO dimer rNN 2.236 1.805 -0.431
K2 Potassium diatomic rKK 3.905 3.474 -0.431
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
CH2CHCH2F Allyl Fluoride rHC 1.130 1.552 0.422
CH2CHCH2F Allyl Fluoride rHC 1.130 1.549 0.419
NH3BF3 Amminetrifluoroboron rBN 1.673 2.089 0.416
C4H6 1-Methylcyclopropene rCC 1.515 1.103 -0.412
ZnCN Zinc monocyanide rCZn 1.950 1.543 -0.407
HClO4 perchloric acid rOCl 1.404 1.811 0.407
ClFO3 Perchloryl fluoride rClO 1.400 1.806 0.406
S4 Sulfur tetramer rSS 2.155 2.560 0.405
HClO4 perchloric acid rOCl 1.414 1.808 0.394
ClFO3 Perchloryl fluoride rFCl 1.598 1.990 0.392
C4H4N2 Succinonitrile rCH 1.111 1.500 0.389
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.779 0.374
C4H10O Methyl propyl ether rCH 1.099 1.469 0.370
C3H3NO Isoxazole rCH 1.075 1.437 0.362
Si2H2 disilyne rSiSi 2.215 1.863 -0.352
GaF Gallium monofluoride rFGa 1.774 1.428 -0.346
GaF Gallium monofluoride rFGa 1.774 1.428 -0.346
GaO Gallium monoxide rOGa 1.743 1.397 -0.346
GaO Gallium monoxide rOGa 1.743 1.397 -0.346
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
Be2 Beryllium diatomic rBeBe 2.460 2.124 -0.336
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.937 0.334
OClO Chlorine dioxide rClO 1.470 1.802 0.332
OClO Chlorine dioxide rClO 1.470 1.802 0.332
AlP Aluminum monophosphide rAlP 2.260 1.929 -0.331
AlP Aluminum monophosphide rAlP 2.260 1.929 -0.331
AlP Aluminum monophosphide rAlP 2.260 1.929 -0.331
OClO Chlorine dioxide rClO 1.470 1.801 0.331
ClF3 Chlorine trifluoride rFCl 1.597 1.924 0.328
ClF3 Chlorine trifluoride rFCl 1.597 1.924 0.328
GaH Gallium monohydride rGaH 1.663 1.336 -0.327
GaH Gallium monohydride rGaH 1.663 1.337 -0.326
GaBr Gallium monobromide rGaBr 2.352 2.028 -0.324
C2H2+ acetylene cation rCH 1.077 1.399 0.322
XeF4 Xenon tetrafluoride rFXe 1.935 2.257 0.322
CaO Calcium monoxide rOCa 1.822 2.142 0.320
CaO Calcium monoxide rOCa 1.822 2.142 0.320
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
GaCl Gallium monochloride rClGa 2.202 1.891 -0.310
GaCl Gallium monochloride rClGa 2.202 1.892 -0.309
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
Al2 Aluminum diatomic rAlAl 2.701 2.395 -0.306
Al2 Aluminum diatomic rAlAl 2.701 2.395 -0.306
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
ClF5 chlorinepentafluoride rFCl 1.650 1.955 0.305
AlP Aluminum monophosphide rAlP 2.220 1.929 -0.291
AlP Aluminum monophosphide rAlP 2.220 1.929 -0.291
AlP Aluminum monophosphide rAlP 2.220 1.929 -0.291
XeF2 Xenon difluoride rFXe 1.974 2.266 0.291
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.647 0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.883 0.286
ClF3 Chlorine trifluoride rFCl 1.597 1.883 0.286
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.316 0.286
N2 Nitrogen diatomic rNN 1.098 1.382 0.284
N2 Nitrogen diatomic rNN 1.098 1.382 0.284
H2SO4 Sulfuric acid rSO 1.574 1.849 0.275
S4 Sulfur tetramer rSS 1.898 2.164 0.266
CH3CH2SH ethanethiol rCS 1.820 1.555 -0.265
CH3CH2SH ethanethiol rCS 1.820 1.555 -0.265
CH3CH2SH ethanethiol rCS 1.820 1.559 -0.261
NaS Sodium sulfide rNaS 2.489 2.236 -0.253
GaP Gallium monophosphide rPGa 2.250 2.002 -0.248
GaP Gallium monophosphide rPGa 2.250 2.002 -0.248
GaP Gallium monophosphide rPGa 2.250 2.002 -0.248
GaP Gallium monophosphide rPGa 2.250 2.002 -0.248
Na2Cl2 Disodium dichloride rNaCl 2.584 2.337 -0.247
Si2H2 disilyne rSiH 1.668 1.430 -0.238
GaP Gallium monophosphide rPGa 2.240 2.002 -0.238
GaP Gallium monophosphide rPGa 2.240 2.002 -0.238
GaP Gallium monophosphide rPGa 2.240 2.002 -0.238
GaP Gallium monophosphide rPGa 2.240 2.002 -0.238
SO2F2 Sulfuryl fluoride rFS 1.530 1.767 0.237
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.311 0.235
ClF3 Chlorine trifluoride rFCl 1.697 1.924 0.228
ClF3 Chlorine trifluoride rFCl 1.697 1.924 0.228
CaC Calcium monocarbide rCCa 2.302 2.528 0.227
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.763 0.224
S3 Sulfur trimer rSS 1.917 2.140 0.223
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
SO3 Sulfur trioxide rSO 1.418 1.637 0.220
SO3 Sulfur trioxide rSO 1.418 1.636 0.219
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.600 0.218
C2H6O2S Dimethyl sulfone rCS 1.777 1.992 0.215
C2H6O2S Dimethyl sulfone rCS 1.777 1.992 0.215
NaH sodium hydride rNaH 1.887 1.672 -0.214
NaH sodium hydride rNaH 1.887 1.672 -0.214
Si2H2 disilyne rSiSi 2.215 2.002 -0.214
CuF Copper monofluoride rCuF 1.745 1.531 -0.214
KrF2 Krypton difluoride rFKr 1.875 2.086 0.211
SO2F2 Sulfuryl fluoride rOS 1.405 1.615 0.210
FSSF Difluorodisulfane rSS 1.890 2.099 0.209
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.613 0.204
Si2H2 disilyne rSiH 1.668 1.464 -0.204
BrF3 Bromine trifluoride rFBr 1.721 1.924 0.203
SF4 Sulfur tetrafluoride rSF 1.545 1.747 0.202
SF4 Sulfur tetrafluoride rSF 1.545 1.747 0.202
ScO Scandium monoxide rOSc 1.668 1.869 0.201
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
CFCl chlorofluoromethylene rCCl 1.714 1.914 0.200
H2SO4 Sulfuric acid rSO 1.422 1.620 0.198
Cl2+ chlorine diatomic cation rClCl 1.892 2.088 0.197
Cl2+ chlorine diatomic cation rClCl 1.892 2.088 0.197
Si2H2 disilyne rSiSi 2.215 2.019 -0.196
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.931 0.195
GeH germylidene rGeH 1.588 1.396 -0.192
GeH germylidene rGeH 1.588 1.397 -0.191
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.904 0.191
SOCl2 thionyl chloride rSCl 2.076 2.267 0.191
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
NCl nitrogen monochloride rNCl 1.611 1.799 0.189
NCl nitrogen monochloride rNCl 1.611 1.799 0.189
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
Cl3PO Phosphoryl chloride rPCl 1.989 2.176 0.187
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
GeO Germanium monoxide rOGe 1.625 1.444 -0.181
Ar2+ Argon diatomic cation rArAr 2.320 2.501 0.181
GeO Germanium monoxide rOGe 1.625 1.444 -0.181
IO Iodine monoxide rIO 1.868 2.048 0.180
B2 Boron diatomic rBB 1.590 1.410 -0.180
B2 Boron diatomic rBB 1.590 1.410 -0.180
He2+ helium diatomic cation rHeHe 1.081 1.261 0.180
He2+ helium diatomic cation rHeHe 1.081 1.261 0.180
F2SO Thionyl Fluoride rOS 1.413 1.592 0.179
CHF2Cl difluorochloromethane rCCl 1.747 1.923 0.176
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.175
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.175
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
F2SO Thionyl Fluoride rFS 1.585 1.756 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
AlN Aluminum nitride rNAl 1.786 1.617 -0.170
N2 Nitrogen diatomic rNN 1.213 1.382 0.169
N2 Nitrogen diatomic rNN 1.213 1.382 0.169
SSO Disulfur monoxide rSO 1.456 1.626 0.169
SSO Disulfur monoxide rSO 1.456 1.625 0.169
NCl nitrogen monochloride rNCl 1.611 1.779 0.169
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
ClO Monochlorine monoxide rClO 1.596 1.763 0.167
CCl carbon monochloride rCCl 1.649 1.816 0.167
CCl carbon monochloride rCCl 1.649 1.816 0.167
SeF4 Selenium tetrafluoride rFSe 1.682 1.848 0.166
ClOOCl Dichlorine dioxide rOCl 1.704 1.869 0.165
SO2Cl2 Sulfuryl chloride rSO 1.443 1.607 0.164
NaI Sodium Iodide rNaI 2.711 2.548 -0.164
NaO sodium monoxide rONa 2.052 1.889 -0.163
NaO sodium monoxide rONa 2.052 1.889 -0.163
GeH2 germylene rGeH 1.588 1.426 -0.163
GeH2 germylene rGeH 1.588 1.426 -0.162
S4 Sulfur tetramer rSS 2.155 2.316 0.161
NaF sodium fluoride rNaF 1.926 1.765 -0.161
NaF sodium fluoride rNaF 1.926 1.765 -0.161
CF2Cl2 difluorodichloromethane rCCl 1.744 1.904 0.160
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.756 0.160
CF2Cl2 difluorodichloromethane rCCl 1.744 1.903 0.159
SFCl Sulfur chloride fluoride rSCl 1.994 2.152 0.158
HeH+ Helium hydride cation rHHe 0.790 0.948 0.158
HeH+ Helium hydride cation rHHe 0.790 0.948 0.158
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
ZnS Zinc sulfide rSZn 2.046 1.891 -0.156
PCl5 Phosphorus pentachloride rPCl 2.020 2.176 0.156
LiCl- lithium chloride anion rLiCl 2.180 2.025 -0.155
CHFClBr fluorochlorobromomethane rCCl 1.745 1.899 0.154
CHFClBr fluorochlorobromomethane rCCl 1.745 1.899 0.154
LiK Lithium Potassium rLiK 3.270 3.116 -0.154
OH- hydroxide anion rOH 0.964 1.118 0.154
OH- hydroxide anion rOH 0.964 1.118 0.154
CaS Calcium sulfide rSCa 2.318 2.471 0.153
GeS Germanium monosulfide rSGe 2.012 1.860 -0.152
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.150
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.150
OPCl Phosphorus oxychloride rPCl 2.059 2.207 0.149
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.946 0.147
GeF Germanium monofluoride rFGe 1.745 1.598 -0.147
ClNO2 Nitryl chloride rNCl 1.840 1.987 0.147
GeF Germanium monofluoride rFGe 1.745 1.599 -0.146
F3PO Phosphoryl fluoride rFP 1.524 1.670 0.146
C2F6 hexafluoroethane rCC 1.560 1.705 0.145
MgS magnesium sulfide rMgS 2.143 1.999 -0.144
ClS2 Sulfur chloride rSCl 2.071 2.214 0.143
Si2H2 disilyne rSiH 1.668 1.810 0.142
CH3OCl methyl hypochlorite rOCl 1.674 1.816 0.142
CCl2 dichloromethylene rCCl 1.711 1.852 0.141
CO Carbon monoxide rCO 1.128 1.269 0.141
PF5 Phosphorus pentafluoride rPF 1.534 1.675 0.141
PF5 Phosphorus pentafluoride rPF 1.534 1.675 0.141
GeSe Germanium monoselenide rGeSe 2.135 1.995 -0.140
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.508 1.647 0.139
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.508 1.647 0.139
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.624 0.139
N2F2 (Z)-Difluorodiazene rNN 1.214 1.352 0.138
F3NO Nitrogen trifluoride oxide rNO 1.158 1.296 0.138
FSN Thiazyl fluoride rNS 1.448 1.585 0.137
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.647 0.136
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.647 0.136
HCCl Chloromethylene rCCl 1.696 1.832 0.136
CH3NO3 Methyl nitrate rNO 1.402 1.538 0.136
FNO Nitrosyl fluoride rNO 1.136 1.271 0.135
FNO Nitrosyl fluoride rNO 1.136 1.271 0.135
S2N2 Disulfur dinitride rNS 1.642 1.776 0.134
BrO Bromine monoxide rOBr 1.718 1.851 0.133
Cl2 Chlorine diatomic rClCl 1.988 2.121 0.133
KH Potassium hydride rKH 2.243 2.110 -0.133
Cl2 Chlorine diatomic rClCl 1.988 2.121 0.133
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
C3F8 perfluoropropane rCC 1.546 1.677 0.131
O2+ diatomic oxygen cation rOO 1.116 1.248 0.131
O2+ diatomic oxygen cation rOO 1.116 1.247 0.131
BrO Bromine monoxide rOBr 1.718 1.848 0.131
NO+ nitric oxide cation rNO 1.066 1.196 0.130
NO+ nitric oxide cation rNO 1.066 1.196 0.130
CuCl Copper monochloride rCuCl 2.051 1.921 -0.130
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
NCl3 nitrogen trichloride rNCl 1.754 1.883 0.130
NCl3 nitrogen trichloride rNCl 1.754 1.883 0.130
SiC silicon monocarbide rCSi 1.722 1.593 -0.129
SiC silicon monocarbide rCSi 1.722 1.593 -0.129
C2H2+ acetylene cation rCC 1.253 1.381 0.129
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.833 0.128
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
BrO+ Bromine monoxide cation rOBr 1.635 1.763 0.128
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.534 0.127
GeH3CH3 methyl germane rGeH 1.529 1.402 -0.127
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SOCl2 thionyl chloride rSO 1.443 1.569 0.126
FNO2 Nitryl fluoride rNO 1.180 1.305 0.125
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.520 0.125
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.520 0.125
LiF lithium fluoride rLiF 1.564 1.439 -0.125
LiF lithium fluoride rLiF 1.564 1.439 -0.125
CH2FCl fluorochloromethane rCCl 1.762 1.886 0.124
SO+ sulfur monoxide cation rOS 1.424 1.547 0.123
SO+ sulfur monoxide cation rOS 1.424 1.547 0.123
CaBr Calcium monobromide rCaBr 2.594 2.716 0.123
SCl sulfur monochloride rSCl 1.975 2.097 0.122
SCl sulfur monochloride rSCl 1.975 2.097 0.122
SCl sulfur monochloride rSCl 1.975 2.097 0.122
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
SO Sulfur monoxide rSO 1.481 1.602 0.121
SO Sulfur monoxide rSO 1.481 1.602 0.121
SO Sulfur monoxide rSO 1.481 1.602 0.121
SO Sulfur monoxide rSO 1.481 1.602 0.121
GaF3 Gallium trifluoride rFGa 1.725 1.604 -0.121
LiBr Lithium Bromide rLiBr 2.170 2.049 -0.121
Ne2+ Neon diatomic cation rNeNe 1.765 1.644 -0.121
LiBr Lithium Bromide rLiBr 2.170 2.050 -0.121
SSO Disulfur monoxide rSS 1.884 2.004 0.120
SSO Disulfur monoxide rSS 1.884 2.004 0.120
Al2 Aluminum diatomic rAlAl 2.701 2.582 -0.119
NBr nitrogen monobromide rNBr 1.765 1.884 0.119
ClCOClCO Oxalyl chloride rCCl 1.744 1.861 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
FNO3 Fluorine nitrate rNO 1.184 1.300 0.116
F3PO Phosphoryl fluoride rPO 1.436 1.552 0.116
Cl2O Dichlorine monoxide rClO 1.696 1.811 0.115
HCl+ hydrogen chloride cation rHCl 1.315 1.430 0.115
HCl+ hydrogen chloride cation rHCl 1.315 1.430 0.115
BrF3 Bromine trifluoride rFBr 1.810 1.925 0.115
CH3NO nitrosomethane rCN 1.482 1.597 0.115
GeF+ Germanium monofluoride cation rFGe 1.665 1.552 -0.114
SCl2 Sulfur dichloride rSCl 2.013 2.126 0.113
SCl2 Sulfur dichloride rSCl 2.013 2.126 0.113
ClF Chlorine monofluoride rFCl 1.628 1.742 0.113
ClF Chlorine monofluoride rFCl 1.628 1.742 0.113
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.877 0.113
LiI Lithium Iodide rLiI 2.392 2.280 -0.112
ClSSCl Disulfur dichloride rSS 1.931 2.042 0.111
HN3 hydrogen azide rNH 0.975 1.085 0.110
C5H6 Propellane rCC 1.596 1.706 0.110
C2Cl2 dichloroacetylene rCCl 1.612 1.722 0.110
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
MgH+ magnesium monohydride cation rMgH 1.652 1.542 -0.110
HN3 hydrogen azide rNH 0.975 1.085 0.110
Ar2 Argon diatomic rArAr 3.758 3.868 0.110
NO2 Nitrogen dioxide rNO 1.193 1.303 0.110
NO2 Nitrogen dioxide rNO 1.193 1.303 0.110
NO2 Nitrogen dioxide rNO 1.193 1.303 0.110
ClSSCl Disulfur dichloride rSCl 2.057 2.166 0.109
NHCl2 dichloroamine rNCl 1.760 1.869 0.109
HNO3 Nitric acid rNO 1.406 1.515 0.109
BrNO Nitrosyl bromide rNO 1.146 1.255 0.109
HNO3 Nitric acid rNO 1.406 1.515 0.109
CCl2O Phosgene rCCl 1.737 1.845 0.108
HOCl hypochlorous acid rClO 1.697 1.806 0.108
GeH3F monofluorogermane rGeH 1.515 1.406 -0.108
GaP Gallium monophosphide rPGa 2.110 2.002 -0.108
GaP Gallium monophosphide rPGa 2.110 2.002 -0.108
GaP Gallium monophosphide rPGa 2.110 2.002 -0.108
GaP Gallium monophosphide rPGa 2.110 2.002 -0.108
SF2 sulfur difluoride rSF 1.587 1.695 0.107
PCl3 Phosphorus trichloride rPCl 2.043 2.150 0.107
NH+ imidogen cation rNH 1.070 1.177 0.107
HOCl hypochlorous acid rClO 1.697 1.804 0.107
B2 Boron diatomic rBB 1.590 1.483 -0.107
FSN Thiazyl fluoride rFS 1.643 1.750 0.107
B2 Boron diatomic rBB 1.590 1.484 -0.106
CP Carbon monophosphide rCP 1.562 1.669 0.106
N2O4 Dinitrogen tetroxide rNN 1.782 1.888 0.106
C4H8O2 Ethyl acetate rCO 1.448 1.554 0.106
KOH Potassium hydroxide rOH 0.912 1.018 0.106
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.105
ClNO Nitrosyl chloride rNO 1.139 1.244 0.105
ClNO Nitrosyl chloride rNO 1.139 1.244 0.105
N2O4 Dinitrogen tetroxide rNN 1.782 1.887 0.105
HNO3 Nitric acid rNO 1.199 1.304 0.105
HNO3 Nitric acid rNO 1.199 1.304 0.105
N2O4 Dinitrogen tetroxide rNO 1.190 1.295 0.105
CH2N2 diazirine rNN 1.228 1.332 0.104
C2H3NO Nitrosoethylene rCN 1.439 1.543 0.104
N2O4 Dinitrogen tetroxide rNO 1.190 1.294 0.104
N2H4 Hydrazine rNN 1.446 1.550 0.104
N2H4 Hydrazine rNN 1.446 1.550 0.104
AsF5 Arsenic pentafluoride rAsF 1.656 1.760 0.104
PF5 Phosphorus pentafluoride rFP 1.577 1.680 0.103
PF5 Phosphorus pentafluoride rFP 1.577 1.680 0.103
C2H4F2 1,2-difluoroethane rCC 1.493 1.596 0.103
C2H4F2 1,2-difluoroethane rCC 1.493 1.596 0.103
CH3NO3 Methyl nitrate rNO 1.205 1.308 0.103
HNO2 Nitrous acid rNO 1.169 1.272 0.103
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.868 0.103
NH2SH Thiohydroxylamine rNS 1.705 1.808 0.103
NH2SH Thiohydroxylamine rNS 1.705 1.808 0.103
HNO3 Nitric acid rNO 1.211 1.314 0.103
SO Sulfur monoxide rOS 1.500 1.602 0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
SO Sulfur monoxide rOS 1.500 1.602 0.102
CH3CH(CH3)ONO Isopropyl nitrite rNO 1.170 1.272 0.102
HNO3 Nitric acid rNO 1.211 1.313 0.102
HOCO+ Hydrocarboxyl cation rCO 1.209 1.310 0.102
ClCN chlorocyanogen rCCl 1.629 1.730 0.101
PCl phosphorus chloride rPCl 2.018 2.119 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.595 0.101
SF4 Sulfur tetrafluoride rSF 1.646 1.747 0.101
SF4 Sulfur tetrafluoride rSF 1.646 1.747 0.101
C2H4O4 Formic acid dimer rCO 1.217 1.317 0.100
Ne2 Neon diatomic rNeNe 3.100 3.000 -0.100
C2H4F2 1,2-difluoroethane rCC 1.493 1.593 0.100
C2H4F2 1,2-difluoroethane rCC 1.493 1.593 0.100
CH2BrCl Methane, bromochloro- rCCl 1.755 1.854 0.099
ScH Scandium monohydride rScH 1.775 1.875 0.099
C6H5NO2 Nitrobenzene rNO 1.223 1.322 0.099
PO2 Phosphorus dioxide rPO 1.467 1.565 0.099
PCl5 Phosphorus pentachloride rPCl 2.124 2.222 0.098
CF3Br Bromotrifluoromethane rCBr 1.923 2.022 0.098
CF3Br Bromotrifluoromethane rCBr 1.923 2.022 0.098
MgOH magnesium hydroxide rOH 0.940 1.038 0.098
MgOH magnesium hydroxide rOH 0.940 1.038 0.098
CH3OCl methyl hypochlorite rCO 1.389 1.487 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
PO- phosphorus monoxide anion rOP 1.540 1.638 0.098
ZnCN Zinc monocyanide rCN 1.142 1.239 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
BrNO Nitrosyl bromide rNBr 2.140 2.042 -0.098
FNO3 Fluorine nitrate rNO 1.507 1.604 0.097
CH3NO3 Methyl nitrate rNO 1.208 1.305 0.097
CHONH2 formamide rCN 1.350 1.446 0.096
CHONH2 formamide rCN 1.350 1.446 0.096
CH3NO2 Methane, nitro- rCN 1.489 1.585 0.096
HOI Hypoiodous acid rOI 1.994 2.090 0.096
CH3NO2 Methane, nitro- rCN 1.489 1.585 0.096
ONNO NO dimer rNO 1.161 1.257 0.096
CF3COOH trifluoroacetic acid rCC 1.546 1.642 0.096
BClF2 Chlorodifluoroborane rBCl 1.728 1.824 0.096
TeO Tellurium monoxide rOTe 1.825 1.921 0.096
C3H2O3 vinylene carbonate rCO 1.364 1.459 0.095
C2H4F2 1,2-difluoroethane rCC 1.501 1.596 0.095
C2H4F2 1,2-difluoroethane rCC 1.501 1.596 0.095
NH2CONH2 Urea rCN 1.378 1.473 0.095
NH2CONH2 Urea rCN 1.378 1.473 0.095
MgH magnesium monohydride rMgH 1.730 1.635 -0.095
MgH magnesium monohydride rMgH 1.730 1.635 -0.095
CH3NO2 Methane, nitro- rNO 1.224 1.319 0.095
HOSH hydrogen thioperoxide rSO 1.662 1.757 0.095
CH3NO2 Methane, nitro- rNO 1.224 1.319 0.095
BC boron monocarbide rBC 1.491 1.397 -0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
CH2Cl chloromethyl radical rCCl 1.691 1.785 0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.309 0.094
N2O Nitrous oxide rNO 1.184 1.277 0.093
N2O Nitrous oxide rNO 1.184 1.277 0.093
N2O Nitrous oxide rNO 1.184 1.277 0.093
NH2CONH2 Urea rCN 1.378 1.471 0.093
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.803 0.093
N2O Nitrous oxide rNN 1.128 1.221 0.093
N2O Nitrous oxide rNN 1.128 1.221 0.093
N2O Nitrous oxide rNN 1.128 1.221 0.093
C2H4F2 1,2-difluoroethane rCC 1.501 1.593 0.092
C2H4F2 1,2-difluoroethane rCC 1.501 1.593 0.092
BrCl Bromine monochloride rClBr 2.136 2.228 0.092
BrCl Bromine monochloride rClBr 2.136 2.228 0.092
C4H6O2 2,3-Butanedione rCC 1.507 1.599 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.092
C4H6O2 2,3-Butanedione rCC 1.507 1.598 0.091
CH3COCl Acetyl Chloride rCCl 1.798 1.889 0.091
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.306 0.091
CH3ONO Methyl nitrite rNO 1.182 1.273 0.091
CH3OCHO methyl formate rCO 1.334 1.425 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
CO+ carbon monoxide cation rCO 1.115 1.206 0.091
TeO2 Tellurium Dioxide rOTe 1.830 1.921 0.091
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.797 0.091
OH+ hydoxyl cation rOH 1.029 1.120 0.091
OH+ hydoxyl cation rOH 1.029 1.120 0.091
H2O2 Hydrogen peroxide rOH 0.950 1.041 0.091
H2O2 Hydrogen peroxide rOH 0.950 1.041 0.091
H2O2 Hydrogen peroxide rOH 0.950 1.040 0.090
BCl boron monochloride rBCl 1.719 1.810 0.090
SiF3 Silicon trifluoride radical rFSi 1.565 1.655 0.090
ClNO2 Nitryl chloride rNO 1.202 1.292 0.090
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.857 0.090
PF+ phosphorus monofluoride cation rFP 1.500 1.590 0.090
PCl phosphorus chloride rPCl 2.018 2.107 0.089
C4H6O2 2,3-Butanedione rCC 1.507 1.596 0.089
OH+ hydoxyl cation rOH 1.029 1.118 0.089
NH2SH Thiohydroxylamine rNS 1.705 1.794 0.089
NH2SH Thiohydroxylamine rNS 1.705 1.794 0.089
N3 azide radical rNN 1.181 1.270 0.089
N3 azide radical rNN 1.181 1.270 0.089
CH3ONO Methyl nitrite rNO 1.398 1.487 0.089
NH2SH Thiohydroxylamine rNS 1.719 1.808 0.089
NH2SH Thiohydroxylamine rNS 1.719 1.808 0.089
C3H8O2 Methane, dimethoxy- rCO 1.382 1.470 0.088
S3 Sulfur trimer rSS 1.917 2.005 0.088
HOCH2COOH Hydroxyacetic acid rOH 0.956 1.044 0.088
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.311 0.088
H2O2 Hydrogen peroxide rOH 0.950 1.038 0.088
ArH+ Argon hydride cation rArH 1.292 1.380 0.088
ArH+ Argon hydride cation rArH 1.292 1.380 0.088
HCCCl Chloroacetylene rCCl 1.637 1.724 0.087
NS+ nitrogen sulfide cation rNS 1.440 1.527 0.087
NS Mononitrogen monosulfide rNS 1.497 1.584 0.087
NS Mononitrogen monosulfide rNS 1.497 1.584 0.087
HOF Hypofluorous acid rOH 0.960 1.047 0.087
HOF Hypofluorous acid rOH 0.960 1.047 0.087
NO Nitric oxide rNO 1.154 1.240 0.086
MgO magnesium oxide rMgO 1.749 1.663 -0.086
NO Nitric oxide rNO 1.154 1.240 0.086
NO Nitric oxide rNO 1.154 1.240 0.086
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.867 0.086
LiCl lithium chloride rLiCl 2.021 1.935 -0.086
LiCl lithium chloride rLiCl 2.021 1.935 -0.086
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.584 0.086
CH3CHF2 Ethane, 1,1-difluoro- rCC 1.498 1.584 0.086
CF4 Carbon tetrafluoride rCF 1.315 1.401 0.086
CH2Cl chloromethyl radical rCCl 1.691 1.777 0.086
CH2Cl chloromethyl radical rCCl 1.691 1.777 0.086
C3H8O2 Methane, dimethoxy- rCO 1.382 1.468 0.086
S2+ sulfur diatomic cation rSS 1.825 1.911 0.086
C6H5Cl chlorobenzene rCCl 1.725 1.811 0.086
CCl4 Carbon tetrachloride rCCl 1.767 1.852 0.085
CCl4 Carbon tetrachloride rCCl 1.767 1.852 0.085
C4H8O2 Ethyl acetate rCO 1.345 1.430 0.085
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.851 0.085
HN3 hydrogen azide rNN 1.133 1.218 0.085
HN3 hydrogen azide rNN 1.133 1.218 0.085
PF2 Phosphorus difluoride rPF 1.579 1.664 0.085
SeO Selenium monoxide rSeO 1.639 1.724 0.085
HCNO fulminic acid rNO 1.199 1.283 0.084
HCNO fulminic acid rNO 1.199 1.283 0.084
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.722 0.084
Cl3PO Phosphoryl chloride rPO 1.455 1.539 0.084
SeCl2 Selenium Dichloride rClSe 2.157 2.241 0.084
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
NHF2 difluoramine rHN 1.026 1.109 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
O2 Oxygen diatomic rOO 1.208 1.290 0.083
ScF Scandium monofluoride rFSc 1.788 1.870 0.083
LiNH2 lithium amide rLiN 1.736 1.654 -0.082
HCOOH Formic acid rCO 1.343 1.425 0.082
CaH Calcium monohydride rCaH 2.003 2.085 0.082
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.496 0.082
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.860 0.082
CaBr2 Calcium dibromide rCaBr 2.616 2.698 0.081
OH Hydroxyl radical rOH 0.970 1.051 0.081
OH Hydroxyl radical rOH 0.970 1.051 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.099 -0.081
CHClCCl2 Trichloroethylene rCCl 1.720 1.801 0.081
DO Hydroxyl-d rDO 0.970 1.051 0.081
CHOOCHO diformyl ether rCO 1.364 1.445 0.081
NH Imidogen rNH 1.034 1.115 0.081
NH Imidogen rNH 1.034 1.115 0.081
HO2 Hydroperoxy radical rOH 0.971 1.052 0.081
NH Imidogen rNH 1.034 1.115 0.081
CBr Carbon monobromide rCBr 1.821 1.902 0.081
CH2O2 Dioxirane rCO 1.388 1.469 0.081
NF3 Nitrogen trifluoride rNF 1.365 1.446 0.081
NF3 Nitrogen trifluoride rNF 1.365 1.446 0.081
MgF2 Magnesium fluoride rFMg 1.770 1.689 -0.081
SeO Selenium monoxide rSeO 1.639 1.720 0.080
SeO Selenium monoxide rSeO 1.639 1.720 0.080
H2O3 Hydrogen trioxide rOH 0.963 1.043 0.080
NHCl2 dichloroamine rHN 1.014 1.094 0.080
CHCl3 Chloroform rCCl 1.762 1.842 0.080
CHClCCl2 Trichloroethylene rCCl 1.712 1.792 0.080
C3F6 hexafluoropropene rCC 1.513 1.593 0.080
CHCl3 Chloroform rCCl 1.762 1.842 0.080
C4H8O2 1,3-Dioxane rCO 1.393 1.473 0.080
HCNO fulminic acid rNO 1.199 1.278 0.079
HCNO fulminic acid rNO 1.199 1.278 0.079
C2F6 hexafluoroethane rCF 1.320 1.399 0.079
O3 Ozone rOO 1.278 1.357 0.079
NH Imidogen rNH 1.036 1.115 0.079
NH Imidogen rNH 1.036 1.115 0.079
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.797 0.079
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.098 0.079
NH Imidogen rNH 1.036 1.115 0.079
HF Hydrogen fluoride rHF 0.917 0.995 0.078
HF Hydrogen fluoride rHF 0.917 0.995 0.078
C2H6O2 1,2-Ethanediol rOH 0.950 1.028 0.078
HO2 Hydroperoxy radical rOH 0.971 1.049 0.078
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.399 0.078
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.399 0.078
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.104 0.078
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.881 0.078
DF Hydrofluoric acid-d rDF 0.917 0.995 0.078
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.431 0.078
SiHCl3 Trichlorosilane rSiCl 2.020 2.098 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
CH3CONH2 Acetamide rCN 1.380 1.458 0.078
HCCl Chloromethylene rCCl 1.696 1.774 0.078
H2COO Dioxymethyl radical rCO 1.272 1.350 0.078
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.570 0.077
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.806 0.077
C3H4N2 1H-Pyrazole rNN 1.351 1.428 0.077
CH3CSNH2 Ethanethioamide rCN 1.356 1.433 0.077
SeF4 Selenium tetrafluoride rFSe 1.771 1.848 0.077
HOBr Hypobromous acid rOH 0.961 1.038 0.077
HOBr Hypobromous acid rOH 0.961 1.038 0.077
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.867 0.077
CH2NOH formaldoxime rOH 0.956 1.032 0.076
HNO Nitrosyl hydride rNO 1.209 1.285 0.076
CH3CHNOH Acetaldoxime rOH 0.956 1.032 0.076
C5H8O Cyclopentanone rCC 1.504 1.580 0.076
GeF2 Germanium difluoride rGeCl 1.732 1.656 -0.076
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.818 0.076
HNO Nitrosyl hydride rNO 1.209 1.285 0.076
C2H3Cl Ethene, chloro- rCCl 1.726 1.802 0.076
HNO2 Nitrous acid rOH 0.959 1.035 0.076
C3O2 Carbon suboxide rCO 1.146 1.222 0.076
C3O2 Carbon suboxide rCO 1.146 1.222 0.076
HNO3 Nitric acid rOH 0.964 1.040 0.076
HNO3 Nitric acid rOH 0.964 1.040 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
CH3CHNOH Acetaldoxime rOH 0.956 1.032 0.076
C2Cl4 Tetrachloroethylene rCCl 1.718 1.793 0.075
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.803 0.075
O3 Ozone rOO 1.278 1.353 0.075
HCOOH Formic acid rCO 1.343 1.418 0.075
HCOOH Formic acid rCO 1.343 1.418 0.075
NH2SH Thiohydroxylamine rNS 1.719 1.794 0.075
NH2SH Thiohydroxylamine rNS 1.719 1.794 0.075
CH2ClI chloroiodomethane rCCl 1.774 1.849 0.075
HCOOH Formic acid rCO 1.343 1.418 0.075
CHF3 Methane, trifluoro- rCF 1.328 1.403 0.075
CHF3 Methane, trifluoro- rCF 1.328 1.403 0.075
HOSH hydrogen thioperoxide rOH 0.961 1.035 0.075
CF3COOH trifluoroacetic acid rCF 1.325 1.400 0.075
PO Phosphorus monoxide rPO 1.476 1.550 0.074
PO Phosphorus monoxide rPO 1.476 1.550 0.074
PO Phosphorus monoxide rPO 1.476 1.550 0.074
BrF Bromine monofluoride rFBr 1.759 1.833 0.074
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.393 0.074
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.393 0.074
CHClCCl2 Trichloroethylene rCCl 1.714 1.788 0.074
C3H8O2 1,3-Propanediol rCO 1.410 1.484 0.074
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.575 0.074
Si2 Silicon diatomic rSiSi 2.246 2.172 -0.074
CH2FCH2CH3 1-Fluoropropane rCC 1.501 1.575 0.074
SiCl Clorosilylidyne rSiCl 2.061 2.135 0.073
C3H7N Cyclopropylamine rCN 1.428 1.501 0.073
N2H2 (E)-diazene rNN 1.252 1.325 0.073
N2H2 (E)-diazene rNN 1.252 1.325 0.073
SiCl Clorosilylidyne rSiCl 2.061 2.134 0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
C2H3NO Nitrosoethylene rNO 1.220 1.293 0.073
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.790 0.073
CH3OH Methyl alcohol rOH 0.956 1.029 0.073
CH3OH Methyl alcohol rOH 0.956 1.029 0.073
CH3OH Methyl alcohol rOH 0.956 1.029 0.073
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.853 0.073
CF2O Carbonic difluoride rCO 1.174 1.246 0.072
CF2O Carbonic difluoride rCO 1.174 1.246 0.072
AsN Arsenic mononitride rNAs 1.618 1.546 -0.072
CF2 Difluoromethylene rCF 1.297 1.370 0.072
NaOH sodium hydroxide rNaO 1.950 1.878 -0.072
CH3CH2O Ethoxy radical rCO 1.388 1.460 0.072
CH2CHCH2F Allyl Fluoride rCC 1.480 1.552 0.072
CH2CHCH2F Allyl Fluoride rCC 1.480 1.552 0.072
SiF4 Silicon tetrafluoride rSiF 1.554 1.626 0.072
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.400 0.072
CH3NO nitrosomethane rNO 1.211 1.283 0.072
OPCl Phosphorus oxychloride rPO 1.462 1.534 0.072
Li2+ lithium diatomic cation rLiLi 3.112 3.040 -0.071
Si2H2 disilyne rSiSi 2.215 2.144 -0.071
C4H2O3 Maleic Anhydride rCO 1.386 1.457 0.071
CHONH2 formamide rCN 1.350 1.421 0.071
SFCl Sulfur chloride fluoride rFS 1.606 1.677 0.071
C6H5NO2 Nitrobenzene rCN 1.486 1.557 0.071
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.806 0.071
NH2OH hydroxylamine rOH 0.962 1.033 0.071
NH2OH hydroxylamine rOH 0.962 1.033 0.071
NH2OH hydroxylamine rOH 0.962 1.033 0.071
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.108 0.070
C2H2O4 Oxalic Acid rCO 1.205 1.275 0.070
CF3COOH trifluoroacetic acid rOH 0.960 1.030 0.070
C2H2O4 Oxalic Acid rCO 1.205 1.275 0.070
HSiCl Chlorosilylene rSiCl 2.067 2.137 0.070
HOI Hypoiodous acid rOH 0.967 1.037 0.070
FSSF Difluorodisulfane rFS 1.635 1.705 0.070
C6H5OH phenol rOH 0.956 1.026 0.070
H2SO4 Sulfuric acid rOH 0.970 1.040 0.070
C2H2N2O Furazan rNO 1.373 1.442 0.070
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.108 0.070
NO- nitric oxide anion rNO 1.258 1.328 0.070
NO- nitric oxide anion rNO 1.258 1.328 0.070
CF2O Carbonic difluoride rCF 1.312 1.382 0.070
H2O+ water cation rOH 0.999 1.069 0.069
H2O+ water cation rOH 0.999 1.069 0.069
H2O Water rOH 0.958 1.027 0.069
C3H6O 2-Propen-1-ol rOH 0.960 1.029 0.069
CF2O Carbonic difluoride rCF 1.312 1.381 0.069
CF2 Difluoromethylene rCF 1.297 1.367 0.069
CF2 Difluoromethylene rCF 1.297 1.367 0.069
SiHF3 trifluorosilane rSiF 1.563 1.632 0.069
H2O Water rOH 0.958 1.027 0.069
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.804 0.069
ClS2 Sulfur chloride rSS 1.906 1.975 0.069
CH2CHCH2F Allyl Fluoride rCC 1.480 1.549 0.069
CH2CHCH2F Allyl Fluoride rCC 1.480 1.549 0.069
C3F8 perfluoropropane rCF 1.330 1.399 0.069
CH2Cl2 Methylene chloride rCCl 1.767 1.836 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
LiH Lithium Hydride rLiH 1.595 1.526 -0.069
LiH Lithium Hydride rLiH 1.595 1.526 -0.069
CF3 Trifluoromethyl radical rCF 1.318 1.387 0.069
CF3 Trifluoromethyl radical rCF 1.318 1.387 0.069
CH2Cl2 Methylene chloride rCCl 1.767 1.836 0.069
C4N2 2-Butynedinitrile rCN 1.140 1.209 0.069
GeH3CH3 methyl germane rCGe 1.945 1.877 -0.069
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.866 0.068
AlS Aluminum sulfide rAlS 2.029 1.961 -0.068
AlS Aluminum sulfide rAlS 2.029 1.961 -0.068
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.475 0.068
C6H10O cyclohexanone rCC 1.503 1.571 0.068
NH2 Amino radical rNH 1.024 1.092 0.068
NH2 Amino radical rNH 1.024 1.092 0.068
SiH2Cl2 dichlorosilane rSiCl 2.033 2.101 0.068
SiH2Cl2 dichlorosilane rSiCl 2.033 2.101 0.068
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.410 0.068
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.866 0.068
NH2 Amino radical rNH 1.024 1.092 0.068
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
DCl Hydrochloric acid-d rDCl 1.275 1.342 0.067
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.866 0.067
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
HOCl hypochlorous acid rOH 0.973 1.040 0.067
N2H2 (E)-diazene rNH 1.028 1.096 0.067
N2H2 (E)-diazene rNH 1.028 1.096 0.067
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.849 0.067
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.866 0.067
FCN Cyanogen fluoride rCF 1.262 1.329 0.067
S4 Sulfur tetramer rSS 1.898 1.965 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
Si2 Silicon diatomic rSiSi 2.246 2.179 -0.067
CF3Br Bromotrifluoromethane rCF 1.327 1.393 0.067
CF3Br Bromotrifluoromethane rCF 1.327 1.393 0.067
CH3COF Acetyl fluoride rCO 1.181 1.248 0.067
C2F4 Tetrafluoroethylene rCC 1.311 1.378 0.067
CH2CHOH ethenol rOH 0.960 1.027 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.067
HOCl hypochlorous acid rOH 0.973 1.040 0.067
FNO Nitrosyl fluoride rNF 1.512 1.445 -0.067
C4H5NO 3-Methylisoxazole rCN 1.310 1.377 0.067
HOCO+ Hydrocarboxyl cation rOH 0.977 1.043 0.067
CF3COOH trifluoroacetic acid rCO 1.353 1.419 0.066
FNO Nitrosyl fluoride rNF 1.512 1.446 -0.066
HClO4 perchloric acid rOH 0.980 1.046 0.066
SF Monosulfur monofluoride rSF 1.599 1.666 0.066
SF Monosulfur monofluoride rSF 1.599 1.666 0.066
C2H2N2O Furazan rCN 1.303 1.369 0.066
HCNO fulminic acid rCH 1.027 1.093 0.066
HCNO fulminic acid rCH 1.027 1.093 0.066
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.406 0.066
CH3CH(CH3)ONO Isopropyl nitrite rCO 1.432 1.498 0.066
H2NCH2COOH Glycine rCO 1.357 1.422 0.065
CO2 Carbon dioxide rCO 1.162 1.227 0.065
CO2 Carbon dioxide rCO 1.162 1.227 0.065
CO2 Carbon dioxide rCO 1.162 1.227 0.065
HOBr Hypobromous acid rBrO 1.834 1.899 0.065
HOBr Hypobromous acid rBrO 1.834 1.899 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.841 0.065
CI4 tetraiodomethane rCI 2.157 2.222 0.065
HNCS Isothiocyanic acid rHN 0.993 1.058 0.065
HNCO Isocyanic acid rNH 0.995 1.060 0.065
Si2H6 disilane rSiSi 2.320 2.255 -0.065
Si2H6 disilane rSiSi 2.320 2.255 -0.065
CH3COOH Acetic acid rCO 1.361 1.426 0.065
HFCO formyl fluoride rCO 1.181 1.246 0.065
NO3 Nitrogen trioxide rNO 1.238 1.302 0.065
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.877 0.064
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.484 0.064
HOCO+ Hydrocarboxyl cation rCO 1.140 1.204 0.064
N(CH3)3 Trimethylamine rCN 1.451 1.515 0.064
CH2CHCH2F Allyl Fluoride rCC 1.488 1.552 0.064
CH2CHCH2F Allyl Fluoride rCC 1.488 1.552 0.064
C4H4N2 1,3-Diazine rCN 1.328 1.392 0.064
SiH2F2 difluorosilane rSiF 1.576 1.640 0.064
CH3COF Acetyl fluoride rCC 1.503 1.567 0.064
COBr2 Carbonic dibromide rCO 1.172 1.236 0.064
CuO Copper Monoxide rCuO 1.724 1.661 -0.063
HCO Formyl radical rCH 1.080 1.143 0.063
C2H5F fluoroethane rCC 1.505 1.568 0.063
HCO Formyl radical rCH 1.080 1.143 0.063
HCO Formyl radical rCH 1.080 1.143 0.063
CH2FI fluoroiodomethane rCI 2.140 2.203 0.063
NH2CN cyanamide rCN 1.347 1.410 0.063
CH3CH2Cl Ethyl chloride rCCl 1.789 1.852 0.063
C4H10O Ethoxy ethane rCO 1.411 1.474 0.063
CH3COCH2CH3 2-Butanone rCC 1.512 1.574 0.062
NH2F monofluoroamine rNH 1.023 1.085 0.062
Zn(CH3)2 dimethyl zinc rCH 1.100 1.162 0.062
FCO Carbonyl fluoride rCO 1.180 1.242 0.062
HNCO Isocyanic acid rCN 1.214 1.276 0.062
C4H5NO Isoxazole, 5-methyl- rCN 1.310 1.372 0.062
C4H10O2 Ethane, 1,2-dimethoxy- rCC 1.504 1.566 0.062
AsCl3 Arsenous trichloride rClAs 2.166 2.227 0.062
ClCOClCO Oxalyl chloride rCC 1.534 1.596 0.062
S2 Sulfur diatomic rSS 1.889 1.951 0.062
S2 Sulfur diatomic rSS 1.889 1.951 0.062
AsH Arsenic monohydride rAsH 1.535 1.473 -0.062
AsH Arsenic monohydride rAsH 1.535 1.473 -0.062
F3NO Nitrogen trifluoride oxide rNF 1.431 1.493 0.062
C2H5N Aziridine rCN 1.475 1.537 0.062
NH2OH hydroxylamine rNH 1.016 1.078 0.062
NH2OH hydroxylamine rNH 1.016 1.078 0.062
HSSSH trisulfane rSS 2.053 2.115 0.062
HSSSH trisulfane rSS 2.053 2.115 0.062
NH2OH hydroxylamine rNH 1.016 1.077 0.061
AsH Arsenic monohydride rAsH 1.535 1.473 -0.061
HSSSH trisulfane rSS 2.053 2.114 0.061
HSSSH trisulfane rSS 2.053 2.114 0.061
S8 Octasulfur rSS 2.059 2.120 0.061
C4H5NO 3-Methylisoxazole rCO 1.342 1.403 0.061
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.868 0.061
CH2CHCH2F Allyl Fluoride rCC 1.488 1.549 0.061
CH2CHCH2F Allyl Fluoride rCC 1.488 1.549 0.061
CuH Copper monohydride rCuH 1.463 1.402 -0.061
CuH Copper monohydride rCuH 1.463 1.402 -0.061
HSSSH trisulfane rSS 2.054 2.115 0.061
HSSSH trisulfane rSS 2.054 2.115 0.061
HSSSH trisulfane rSS 2.054 2.114 0.061
HSSSH trisulfane rSS 2.054 2.114 0.061
B4H10 Tetraborane(10) rHB 1.221 1.161 -0.060
VO Vanadium monoxide rVO 1.589 1.529 -0.060
HCONHCH3 N-methylformamide rCN 1.366 1.426 0.060
BeS beryllium sulfide rBeS 1.742 1.681 -0.060
OCS Carbonyl sulfide rCO 1.160 1.220 0.060
CH3COCH2CH3 2-Butanone rCC 1.507 1.567 0.060
OCS Carbonyl sulfide rCO 1.160 1.220 0.060
HNCNH diiminomethane rNH 1.007 1.067 0.060
HNCNH diiminomethane rNH 1.007 1.067 0.060
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.470 0.060
SiCl2 Dichlorosilylene rSiCl 2.076 2.136 0.060
CO Carbon monoxide rCO 1.128 1.188 0.060
CO Carbon monoxide rCO 1.128 1.188 0.060
NH2SH Thiohydroxylamine rHN 1.008 1.068 0.060
NH2SH Thiohydroxylamine rHN 1.008 1.068 0.060
NH2SH Thiohydroxylamine rHN 1.008 1.068 0.060
NH2SH Thiohydroxylamine rHN 1.008 1.068 0.060
PF phosphorus monofluoride rFP 1.593 1.652 0.059
SiH2 silicon dihydride rSiH 1.514 1.455 -0.059
CH3OCH3 Dimethyl ether rCO 1.411 1.470 0.059
KrH+ Protonated Krypton rHKr 1.421 1.481 0.059
CH3OCH3 Dimethyl ether rCO 1.411 1.470 0.059
C2H5N Aziridine rNH 1.016 1.075 0.059
HNCO Isocyanic acid rCO 1.164 1.223 0.059
HCONHCH3 N-methylformamide rCN 1.366 1.425 0.059
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.489 0.059
SeO3 selenium trioxide rSeO 1.688 1.747 0.059
SeO3 selenium trioxide rSeO 1.688 1.747 0.059
C2H6N2O2 Dimethylnitroamine rCN 1.460 1.519 0.059
SiI4 silicon tetraiodide rSiI 2.432 2.491 0.059
CHOOCHO diformyl ether rCO 1.184 1.243 0.059
AlH2 aluminum dihydride rAlH 1.590 1.531 -0.059
AlH2 aluminum dihydride rAlH 1.590 1.531 -0.059
CH2BrF Methane, bromofluoro- rCBr 1.915 1.973 0.058
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.848 0.058
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.848 0.058
C4H10O Propane, 2-methoxy- rCO 1.422 1.480 0.058
C2F4 Tetrafluoroethylene rCF 1.319 1.377 0.058
HCOOH Formic acid rOH 0.972 1.030 0.058
HCOOH Formic acid rOH 0.972 1.030 0.058
SiH3Cl chlorosilane rSiCl 2.051 2.109 0.058
H2S2 Disulfane rSS 2.056 2.114 0.058
HCOOH Formic acid rOH 0.972 1.030 0.058
LiO lithium oxide rLiO 1.688 1.630 -0.058
LiO lithium oxide rLiO 1.688 1.630 -0.058
CH3CHO Acetaldehyde rCC 1.501 1.558 0.058
F2CCCF2 tetrafluoroallene rCF 1.320 1.378 0.058
TiH Titanium monohydride rHTi 1.785 1.727 -0.058
CH3CH2OH Ethanol rOH 0.971 1.029 0.058
CH Methylidyne rCH 1.120 1.178 0.058
CH Methylidyne rCH 1.120 1.178 0.058
CH3CH2OH Ethanol rOH 0.971 1.029 0.058
C3H3NO Oxazole rCN 1.292 1.349 0.058
C2HF3 Trifluoroethylene rCF 1.316 1.373 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
CH3CHO Acetaldehyde rCC 1.501 1.558 0.057
HCNO fulminic acid rCN 1.168 1.225 0.057
NH2CONH2 Urea rCN 1.378 1.435 0.057
CH2CO Ketene rCO 1.162 1.219 0.057
CF3COOH trifluoroacetic acid rCO 1.192 1.249 0.057
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.382 0.057
NSe Nitrogen monoselenide rNSe 1.652 1.709 0.057
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.382 0.057
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.473 0.057
SiH3Cl chlorosilane rSiCl 2.051 2.108 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.278 0.057
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.851 0.057
SiP Silicon monophosphide rSiP 2.078 2.020 -0.057
SiP Silicon monophosphide rSiP 2.078 2.020 -0.057
CH2CO Ketene rCO 1.162 1.219 0.057
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.850 0.057
HF+ hydrogen fluoride cation rHF 1.014 1.071 0.057
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.406 0.057
HF+ hydrogen fluoride cation rHF 1.014 1.071 0.057
CH3CH2CHO Propanal rCC 1.509 1.566 0.057
NH2SH Thiohydroxylamine rHN 1.008 1.065 0.057
NH2SH Thiohydroxylamine rHN 1.008 1.065 0.057
NH2SH Thiohydroxylamine rHN 1.008 1.065 0.057
NH2SH Thiohydroxylamine rHN 1.008 1.065 0.057
Br2 Bromine diatomic rBrBr 2.281 2.338 0.057
Br2 Bromine diatomic rBrBr 2.281 2.338 0.057
N2H4 Hydrazine rNH 1.016 1.073 0.057
N2H4 Hydrazine rNH 1.016 1.073 0.057
CH3CH2CHO Propanal rCC 1.509 1.566 0.057
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.479 0.057
GeCl Germanium monochloride rClGe 2.164 2.107 -0.057
CHOOCHO diformyl ether rCO 1.389 1.445 0.057
GeCl Germanium monochloride rClGe 2.164 2.107 -0.057
CH2CF2 Ethene, 1,1-difluoro- rCF 1.315 1.372 0.057
C4H2O3 Maleic Anhydride rCO 1.192 1.249 0.057
CH2CHCHO Acrolein rCC 1.468 1.525 0.057
CH2CHCHO Acrolein rCC 1.468 1.525 0.057
S4 Sulfur tetramer rSS 1.898 1.954 0.056
CH2NH Methanimine rNH 1.023 1.079 0.056
CH2NH Methanimine rNH 1.023 1.079 0.056
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.852 0.056
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.852 0.056
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.852 0.056
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.852 0.056
CH2N2 diazirine rCN 1.482 1.538 0.056
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.838 0.056
HPO Hydrogen phosphorus oxide rPO 1.512 1.568 0.056
H2NCH2COOH Glycine rOH 0.974 1.030 0.056
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.462 0.056
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.854 0.056
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.566 0.056
C3H6O3 1,3,5-Trioxane rCO 1.421 1.476 0.056
C3H6O3 1,3,5-Trioxane rCO 1.421 1.476 0.056
BH Boron monohydride rBH 1.232 1.177 -0.056
PF phosphorus monofluoride rFP 1.593 1.648 0.055
B4H10 Tetraborane(10) rHB 1.315 1.260 -0.055
CH(CN)3 tricyanomethane rCC 1.460 1.515 0.055
BH3CO Borane carbonyl rCO 1.135 1.190 0.055
BH3CO Borane carbonyl rCO 1.135 1.190 0.055
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.851 0.055
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.851 0.055
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.851 0.055
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.851 0.055
OCSe Carbonyl selenide rCO 1.159 1.214 0.055
OCSe Carbonyl selenide rCO 1.159 1.214 0.055
CH2F2 Methane, difluoro- rCF 1.351 1.406 0.055
CH2F2 Methane, difluoro- rCF 1.351 1.406 0.055
NH2CONH2 Urea rNH 0.998 1.053 0.055
NH2CONH2 Urea rNH 0.998 1.053 0.055
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.403 0.055
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.403 0.055
CH3CHNOH Acetaldoxime rCN 1.276 1.331 0.055
C3H8O2 Propylene glycol rCC 1.540 1.595 0.055
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.475 0.055
HCOOH Formic acid rOH 0.972 1.027 0.055
HNCS Isothiocyanic acid rCN 1.207 1.262 0.055
C5H10 2-Pentene, (E)- rCC 1.484 1.539 0.055
C4H9N Pyrrolidine rCN 1.469 1.524 0.055
Li2O dilithium oxide rLiO 1.606 1.552 -0.054
Li2O dilithium oxide rLiO 1.606 1.552 -0.054
CH3O Methoxy radical rCO 1.405 1.459 0.054
C4H6O Cyclobutanone rCC 1.527 1.581 0.054
CH3CHNOH Acetaldoxime rCN 1.276 1.330 0.054
FCO Carbonyl fluoride rCF 1.326 1.380 0.054
CH3OC2H5 Ethane, methoxy- rCO 1.415 1.469 0.054
C5H12O Butane, 1-methoxy- rCO 1.415 1.469 0.054
NH2CONH2 Urea rNH 0.998 1.052 0.054
SiH3F monofluorosilane rSiF 1.595 1.648 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
C3H3N3 1,3,5-Triazine rCN 1.338 1.392 0.054
SiH3F monofluorosilane rSiF 1.595 1.648 0.054
CH3NHCH3 Dimethylamine rCN 1.462 1.516 0.054
SbF3 Antimony Trifluoride rFSb 1.880 1.934 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
CH3CHNOH Acetaldoxime rNO 1.408 1.462 0.054
C4H8O2 Ethyl acetate rCC 1.508 1.562 0.054
C4H4N2 Pyrazine rCN 1.338 1.391 0.053
AsF5 Arsenic pentafluoride rAsF 1.711 1.764 0.053
H2S2 Disulfane rSS 2.056 2.110 0.053
AlH aluminum monohydride rAlH 1.648 1.595 -0.053
CHF3 Methane, trifluoro- rCH 1.091 1.144 0.053
C2H4O Ethylene oxide rCO 1.425 1.478 0.053
CHF3 Methane, trifluoro- rCH 1.091 1.144 0.053
KOH Potassium hydroxide rOK 2.212 2.159 -0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
CH2CHCHO Acrolein rCC 1.468 1.521 0.053
C2H4O Ethylene oxide rCO 1.425 1.478 0.053
HBr+ hydrogen bromide cation rHBr 1.448 1.501 0.053
HBr+ hydrogen bromide cation rHBr 1.448 1.501 0.053
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 1.984 0.052
HO2 Hydroperoxy radical rOO 1.331 1.383 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
CH3CHNOH Acetaldoxime rNO 1.408 1.460 0.052
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.842 0.052
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.842 0.052
CH3CHFCH3 2-Fluoropropane rCC 1.521 1.573 0.052
SiH4 Silane rSiH 1.480 1.428 -0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
C3H3NO Oxazole rCO 1.357 1.409 0.052
C3H4N2 1H-Pyrazole rCN 1.332 1.384 0.052
C3H4O Cyclopropanone rCO 1.191 1.243 0.052
C3H4O Cyclopropanone rCO 1.191 1.243 0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
C4H10O Propane, 2-methoxy- rCC 1.519 1.571 0.052
C4H4N2 Pyridazine rCN 1.341 1.392 0.051
CH2ClCHO chloroacetaldehyde rCC 1.521 1.572 0.051
C3H7N Cyclopropylamine rNH 1.011 1.062 0.051
SbCl3 Antimony Trichloride rSbCl 2.333 2.384 0.051
CH3Cl Methyl chloride rCCl 1.785 1.837 0.051
CH3Cl Methyl chloride rCCl 1.785 1.837 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 0.051
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
HNCNH diiminomethane rCN 1.224 1.275 0.051
HNCNH diiminomethane rCN 1.224 1.275 0.051
CH3Cl Methyl chloride rCCl 1.785 1.836 0.051
CH2NOH formaldoxime rCN 1.276 1.327 0.051
CF2CCl2 difluorodichloroethylene rCF 1.315 1.366 0.051
AlNC Aluminum isocyanide rNC 1.163 1.213 0.051
HNC hydrogen isocyanide rNH 0.986 1.037 0.051
C5H5N Pyridine rCN 1.340 1.391 0.051
XeH+ Xenon, protonated rXeH 1.603 1.653 0.050
ClCOClCO Oxalyl chloride rCO 1.182 1.232 0.050
C4F6 perfluorobutadiene rCF 1.323 1.373 0.050
C5H11N Piperidine rCN 1.472 1.522 0.050
SiBr4 Silicon tetrabromide rSiBr 2.183 2.233 0.050
NH3 Ammonia rNH 1.012 1.062 0.050
NH3 Ammonia rNH 1.012 1.062 0.050
1081 molecules.