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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 B97D3/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.225 3.140
H2SO4 Sulfuric acid rOH 0.970 3.343 2.373
C4H6 1-Methylcyclopropene rCH 1.087 3.446 2.359
C4H8S Thiophene, tetrahydro- rCC 1.532 3.351 1.819
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.474 1.357
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
S4 Sulfur tetramer rSS 2.155 3.192 1.037
HSSSH trisulfane rHS 1.344 2.298 0.954
HSSSH trisulfane rHS 1.344 2.298 0.954
HSSSH trisulfane rHS 1.344 2.298 0.954
HSSSH trisulfane rHS 1.344 2.298 0.954
H2ONH3 Water Ammonia Dimer rNH 2.983 2.037 -0.946
CH2BrCl Methane, bromochloro- rCBr 1.928 1.088 -0.840
CH3CH2SH ethanethiol rCH 1.095 1.929 0.834
CH3CH2SH ethanethiol rCH 1.095 1.924 0.829
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
CH2BrCl Methane, bromochloro- rHC 1.115 1.900 0.785
C4H8S Thiophene, tetrahydro- rCH 1.117 1.896 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.846 0.759
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.186 0.740
Na2Cl2 Disodium dichloride rNaCl 2.584 3.301 0.717
C4H6 1-Methylcyclopropene rCH 1.098 1.792 0.694
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
CH2BrCl Methane, bromochloro- rCCl 1.755 1.088 -0.667
CH3SO2NH2 methanesulfonamide rCN 1.207 1.871 0.664
S4 Sulfur tetramer rSS 2.155 2.771 0.616
S4 Sulfur tetramer rSS 2.155 2.770 0.615
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
S4 Sulfur tetramer rSS 1.898 2.378 0.480
C4H6 1-Methylcyclopropene rCH 1.070 1.537 0.467
C4H4N2 Succinonitrile rCC 1.561 1.101 -0.460
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.501 0.453
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
S3 Sulfur trimer rSS 1.917 2.361 0.444
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
C2H4F2 1,2-difluoroethane rCH 1.093 1.533 0.440
C2H4F2 1,2-difluoroethane rCH 1.093 1.533 0.440
C4H4N2 Succinonitrile rCH 1.123 1.562 0.439
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.522 0.429
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
CH3CH2SH ethanethiol rCC 1.528 1.929 0.401
CH3CH2SH ethanethiol rCC 1.528 1.924 0.396
CH2CHCH2F Allyl Fluoride rHC 1.130 1.510 0.380
CH2CHCH2F Allyl Fluoride rHC 1.130 1.506 0.376
C4H10O Methyl propyl ether rCH 1.099 1.462 0.363
C3H3NO Isoxazole rCH 1.075 1.433 0.358
C4H4N2 Succinonitrile rCH 1.111 1.464 0.353
C4H8S Thiophene, tetrahydro- rCS 1.835 2.180 0.345
FSSF Difluorodisulfane rSS 1.890 2.228 0.338
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CaS Calcium sulfide rSCa 2.318 2.631 0.313
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.351 0.311
CaO Calcium monoxide rOCa 1.822 2.126 0.304
CaO Calcium monoxide rOCa 1.822 2.123 0.301
SFCl Sulfur chloride fluoride rSCl 1.994 2.295 0.301
C2H2+ acetylene cation rCH 1.077 1.375 0.298
Cl2+ chlorine diatomic cation rClCl 1.892 2.188 0.296
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.287
CaBr Calcium monobromide rCaBr 2.594 2.879 0.286
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
ClF3 Chlorine trifluoride rFCl 1.597 1.882 0.285
ClF3 Chlorine trifluoride rFCl 1.597 1.882 0.285
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
SeO3 selenium trioxide rSeO 1.688 1.971 0.283
CaCl calcium monochloride rClCa 2.437 2.719 0.282
Si2H2 disilyne rSiH 1.668 1.950 0.282
SSO Disulfur monoxide rSS 1.884 2.164 0.280
SSO Disulfur monoxide rSS 1.884 2.164 0.280
CFCl chlorofluoromethylene rCCl 1.714 1.986 0.272
OClO Chlorine dioxide rClO 1.470 1.731 0.261
OClO Chlorine dioxide rClO 1.470 1.730 0.261
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.298 0.260
Cl2 Chlorine diatomic rClCl 1.988 2.247 0.259
SCl sulfur monochloride rSCl 1.975 2.232 0.257
H2S2 Disulfane rSS 2.056 2.309 0.253
ZnS Zinc sulfide rSZn 2.046 2.299 0.253
I2 Iodine diatomic rII 2.665 2.914 0.248
CaOH Calcium monohydroxide rOCa 1.976 2.223 0.247
HSSSH trisulfane rSS 2.053 2.298 0.245
HSSSH trisulfane rSS 2.053 2.298 0.245
HSSSH trisulfane rSS 2.053 2.298 0.245
HSSSH trisulfane rSS 2.053 2.298 0.245
HSSSH trisulfane rSS 2.054 2.298 0.244
HSSSH trisulfane rSS 2.054 2.298 0.244
HSSSH trisulfane rSS 2.054 2.298 0.244
HSSSH trisulfane rSS 2.054 2.298 0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.839 0.242
ClF3 Chlorine trifluoride rFCl 1.597 1.839 0.242
ClF5 chlorinepentafluoride rFCl 1.650 1.890 0.240
C4H6 1-Methylcyclopropene rCC 1.300 1.538 0.238
S3 Sulfur trimer rSS 1.917 2.152 0.235
S3 Sulfur trimer rSS 1.917 2.152 0.235
CaC Calcium monocarbide rCCa 2.302 2.530 0.229
BrCl Bromine monochloride rClBr 2.136 2.364 0.228
BrCl Bromine monochloride rClBr 2.136 2.363 0.227
IBr Iodine monobromide rBrI 2.469 2.692 0.223
ICl Iodine monochloride rClI 2.321 2.538 0.217
S2 Sulfur diatomic rSS 1.889 2.106 0.217
NCl nitrogen monochloride rNCl 1.611 1.826 0.215
CaBr2 Calcium dibromide rCaBr 2.616 2.830 0.214
B2F4 Diboron tetrafluoride rBB 1.720 1.508 -0.212
S2 Sulfur diatomic rSS 1.889 2.101 0.212
S2 Sulfur diatomic rSS 1.889 2.101 0.212
AsF5 Arsenic pentafluoride rAsF 1.711 1.920 0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
XeF2 Xenon difluoride rFXe 1.974 2.182 0.207
NaO sodium monoxide rONa 2.052 1.844 -0.207
K2 Potassium diatomic rKK 3.905 4.112 0.207
Br2 Bromine diatomic rBrBr 2.281 2.488 0.207
Br2 Bromine diatomic rBrBr 2.281 2.488 0.207
CaH Calcium monohydride rCaH 2.003 2.207 0.204
Si2H2 disilyne rSiSi 2.215 2.013 -0.202
S2N2 Disulfur dinitride rNS 1.642 1.843 0.201
S4 Sulfur tetramer rSS 1.898 2.095 0.197
S4 Sulfur tetramer rSS 1.898 2.095 0.197
Si2H2 disilyne rSiH 1.668 1.474 -0.194
SeCl2 Selenium Dichloride rClSe 2.157 2.350 0.193
H2SO4 Sulfuric acid rSO 1.574 1.765 0.191
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.927 0.191
CH3OCl methyl hypochlorite rOCl 1.674 1.863 0.189
HSiCl Chlorosilylene rSiCl 2.067 2.256 0.189
SiBr Silicon monobromide rSiBr 2.209 2.398 0.189
ClF3 Chlorine trifluoride rFCl 1.697 1.885 0.188
ClF3 Chlorine trifluoride rFCl 1.697 1.885 0.188
NCl3 nitrogen trichloride rNCl 1.754 1.940 0.187
ClF3 Chlorine trifluoride rFCl 1.697 1.882 0.185
ClF3 Chlorine trifluoride rFCl 1.697 1.882 0.185
SiCl Clorosilylidyne rSiCl 2.061 2.246 0.185
S2+ sulfur diatomic cation rSS 1.825 2.009 0.184
KrF2 Krypton difluoride rFKr 1.875 2.059 0.184
SiCl Clorosilylidyne rSiCl 2.061 2.245 0.183
NCl nitrogen monochloride rNCl 1.611 1.794 0.183
C2 Carbon diatomic rCC 1.243 1.424 0.182
C4H4N2O2 Uracil rNH 0.836 1.018 0.182
SO2F2 Sulfuryl fluoride rFS 1.530 1.711 0.181
AsF5 Arsenic pentafluoride rAsF 1.656 1.836 0.180
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
XeF4 Xenon tetrafluoride rFXe 1.935 2.112 0.177
HSiBr monobromosilylene rSiBr 2.237 2.414 0.177
NO3 Nitrogen trioxide rNO 1.238 1.413 0.176
SO3 Sulfur trioxide rSO 1.418 1.592 0.175
ClO Monochlorine monoxide rClO 1.596 1.771 0.175
SO3 Sulfur trioxide rSO 1.418 1.592 0.175
As4 Arsenic tetramer rAsAs 2.435 2.609 0.174
As4 Arsenic tetramer rAsAs 2.435 2.609 0.174
ClO Monochlorine monoxide rClO 1.596 1.770 0.174
NO3 Nitrogen trioxide rNO 1.238 1.411 0.173
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.970 0.171
Se2 Selenium diatomic rSeSe 2.166 2.337 0.171
NHCl2 dichloroamine rNCl 1.760 1.931 0.171
SO2 Sulfur dioxide rSO 1.432 1.603 0.170
SO2 Sulfur dioxide rSO 1.432 1.602 0.170
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.948 0.169
B2Cl4 Diboron tetrachloride rBB 1.702 1.533 -0.169
FSN Thiazyl fluoride rFS 1.643 1.812 0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.527 0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
C2H6O2S Dimethyl sulfone rSO 1.431 1.599 0.168
SiBr+ Silicon monobromide cation rSiBr 2.095 2.263 0.167
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.919 0.167
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.919 0.167
Se2 Selenium diatomic rSeSe 2.166 2.332 0.166
Se2 Selenium diatomic rSeSe 2.166 2.332 0.166
IO Iodine monoxide rIO 1.868 2.032 0.164
SSO Disulfur monoxide rSO 1.456 1.620 0.164
SSO Disulfur monoxide rSO 1.456 1.619 0.163
AlI Aluminum monoiodide rAlI 2.537 2.699 0.162
C10H8 Azulene rCC 1.414 1.575 0.161
SO Sulfur monoxide rSO 1.481 1.642 0.161
SO Sulfur monoxide rSO 1.481 1.642 0.161
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
SF4 Sulfur tetrafluoride rSF 1.545 1.705 0.160
AlN Aluminum nitride rNAl 1.786 1.946 0.160
SF4 Sulfur tetrafluoride rSF 1.545 1.705 0.160
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CF2Cl2 difluorodichloromethane rCCl 1.744 1.901 0.157
CF2Cl2 difluorodichloromethane rCCl 1.744 1.901 0.157
ClNO2 Nitryl chloride rNCl 1.840 1.997 0.157
ClCOClCO Oxalyl chloride rCCl 1.744 1.900 0.156
SO2F2 Sulfuryl fluoride rOS 1.405 1.561 0.156
H2SO4 Sulfuric acid rSO 1.422 1.578 0.156
HOCl hypochlorous acid rClO 1.697 1.853 0.155
CH3COCH3 Acetone rCO 1.214 1.369 0.155
HOCl hypochlorous acid rClO 1.697 1.852 0.155
NH2SH Thiohydroxylamine rNS 1.705 1.860 0.155
NH2SH Thiohydroxylamine rNS 1.705 1.860 0.155
SiH3Cl chlorosilane rSiCl 2.051 2.205 0.155
SiH3Cl chlorosilane rSiCl 2.051 2.205 0.154
GaAs Gallium arsenide rGaAs 2.530 2.683 0.153
C2H6O2S Dimethyl sulfone rCS 1.777 1.930 0.153
Si2H2 disilyne rSiH 1.668 1.515 -0.153
KBr Potassium Bromide rKBr 2.821 2.973 0.152
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.636 0.151
C2H4O3 trioxolane124 rCN 1.303 1.454 0.151
P2+ phosphorus diatomic cation rPP 1.986 2.137 0.151
PS phosphorus sulfide rPS 1.900 2.050 0.150
PS phosphorus sulfide rPS 1.900 2.050 0.150
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
ClFO3 Perchloryl fluoride rFCl 1.598 1.748 0.150
CuO Copper Monoxide rCuO 1.724 1.575 -0.149
HOSH hydrogen thioperoxide rSO 1.662 1.810 0.149
SiH2Cl2 dichlorosilane rSiCl 2.033 2.181 0.148
SiI4 silicon tetraiodide rSiI 2.432 2.580 0.148
N2 Nitrogen diatomic rNN 1.098 1.245 0.147
N2 Nitrogen diatomic rNN 1.098 1.245 0.147
SiH3Br bromosilane rSiBr 2.210 2.357 0.147
PO- phosphorus monoxide anion rOP 1.540 1.687 0.147
SbCl3 Antimony Trichloride rSbCl 2.333 2.480 0.147
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
KCl Potassium Chloride rKCl 2.667 2.810 0.144
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.942 0.144
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.848 0.143
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.941 0.143
Cu2 Copper diatomic rCuCu 2.220 2.076 -0.143
C4H4N2O2 Uracil rNH 0.877 1.020 0.143
SO Sulfur monoxide rOS 1.500 1.642 0.142
SO Sulfur monoxide rOS 1.500 1.642 0.142
CBr Carbon monobromide rCBr 1.821 1.962 0.142
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
CCl2O Phosgene rCCl 1.737 1.877 0.141
NH2SH Thiohydroxylamine rNS 1.719 1.860 0.141
NH2SH Thiohydroxylamine rNS 1.719 1.860 0.141
SO+ sulfur monoxide cation rOS 1.424 1.564 0.140
Na2 Sodium diatomic rNaNa 3.079 3.219 0.140
Na2 Sodium diatomic rNaNa 3.079 3.219 0.140
ClF Chlorine monofluoride rFCl 1.628 1.768 0.140
CH3CH2Cl Ethyl chloride rCCl 1.789 1.928 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C2H4S Thiirane rCS 1.815 1.953 0.138
NaLi lithium sodium rLiNa 2.889 3.027 0.138
Al2 Aluminum diatomic rAlAl 2.701 2.563 -0.138
SiBr4 Silicon tetrabromide rSiBr 2.183 2.320 0.137
CH3ONO Methyl nitrite rNO 1.398 1.535 0.137
NaLi lithium sodium rLiNa 2.889 3.026 0.137
ClNO Nitrosyl chloride rNCl 1.975 2.111 0.136
ClFO3 Perchloryl fluoride rClO 1.400 1.536 0.136
NBr nitrogen monobromide rNBr 1.765 1.901 0.136
C10H8 Azulene rCC 1.407 1.542 0.135
FOO Dioxygen monofluoride radical rOO 1.200 1.335 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.931 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.931 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.931 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.931 0.135
SF2 sulfur difluoride rSF 1.587 1.722 0.134
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.924 0.134
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.924 0.134
SF2 sulfur difluoride rSF 1.587 1.721 0.134
SeS Selenium monosulfide rSSe 2.037 2.171 0.134
ClNO Nitrosyl chloride rNCl 1.975 2.109 0.134
AlBr Aluminum monobromide rAlBr 2.295 2.428 0.133
SF6 Sulfur Hexafluoride rSF 1.561 1.693 0.132
BrO Bromine monoxide rOBr 1.718 1.850 0.132
GeCl Germanium monochloride rClGe 2.164 2.295 0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
PCl phosphorus chloride rPCl 2.018 2.149 0.131
CH2FI fluoroiodomethane rCI 2.140 2.271 0.131
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.913 0.131
SF6 Sulfur Hexafluoride rSF 1.561 1.692 0.131
GaAs Gallium arsenide rGaAs 2.530 2.660 0.130
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.926 0.130
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.926 0.130
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.926 0.130
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.926 0.130
BrO Bromine monoxide rOBr 1.718 1.847 0.130
C4H4N2O2 Uracil rCH 0.957 1.087 0.130
GeCl Germanium monochloride rClGe 2.164 2.293 0.129
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.167 0.129
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.904 0.128
CO Carbon monoxide rCO 1.128 1.257 0.128
CH2Cl chloromethyl radical rCCl 1.691 1.819 0.128
CH2Cl chloromethyl radical rCCl 1.691 1.819 0.128
CH2Cl chloromethyl radical rCCl 1.691 1.819 0.128
CH2Cl chloromethyl radical rCCl 1.691 1.819 0.128
Si2H2 disilyne rSiSi 2.215 2.343 0.127
B2F4 Diboron tetrafluoride rBF 1.317 1.444 0.127
CH2BrF Methane, bromofluoro- rCBr 1.915 2.042 0.127
ClS2 Sulfur chloride rSS 1.906 2.033 0.127
PCl phosphorus chloride rPCl 2.018 2.144 0.127
CH3Cl Methyl chloride rCCl 1.785 1.912 0.126
CH3Cl Methyl chloride rCCl 1.785 1.912 0.126
CH2ClI chloroiodomethane rCCl 1.774 1.900 0.126
C2H3Cl Ethene, chloro- rCCl 1.726 1.848 0.122
CH2Cl chloromethyl radical rCCl 1.691 1.813 0.122
CH2Cl chloromethyl radical rCCl 1.691 1.813 0.122
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.864 0.122
CH2Cl chloromethyl radical rCCl 1.691 1.812 0.121
CH2Cl chloromethyl radical rCCl 1.691 1.812 0.121
SF Monosulfur monofluoride rSF 1.599 1.721 0.121
HNO3 Nitric acid rNO 1.406 1.527 0.121
NaI Sodium Iodide rNaI 2.711 2.833 0.121
SF Monosulfur monofluoride rSF 1.599 1.720 0.121
HNO3 Nitric acid rNO 1.406 1.526 0.120
CF3I trifluoroiodomethane rCI 2.144 2.264 0.120
PF+ phosphorus monofluoride cation rFP 1.500 1.620 0.120
ClOOCl Dichlorine dioxide rOCl 1.704 1.586 -0.119
SF4 Sulfur tetrafluoride rSF 1.646 1.765 0.119
PO Phosphorus monoxide rPO 1.476 1.594 0.118
SF4 Sulfur tetrafluoride rSF 1.646 1.764 0.118
FSN Thiazyl fluoride rNS 1.448 1.566 0.118
LiK Lithium Potassium rLiK 3.270 3.388 0.118
SCl2 Sulfur dichloride rSCl 2.013 2.131 0.118
HOI Hypoiodous acid rOI 1.994 2.112 0.118
CCl carbon monochloride rCCl 1.649 1.767 0.118
O2 Oxygen diatomic rOO 1.208 1.325 0.117
O2 Oxygen diatomic rOO 1.208 1.325 0.117
CHF2Cl difluorochloromethane rCCl 1.747 1.863 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.905 0.115
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.905 0.115
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.115
BrO+ Bromine monoxide cation rOBr 1.635 1.749 0.114
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
GaAs Gallium arsenide rGaAs 2.530 2.416 -0.114
FSSF Difluorodisulfane rFS 1.635 1.749 0.114
CH2Cl2 Methylene chloride rCCl 1.767 1.880 0.113
SFCl Sulfur chloride fluoride rFS 1.606 1.719 0.113
CH2Cl2 Methylene chloride rCCl 1.767 1.880 0.113
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
SiS silicon monosulfide rSiS 1.929 2.042 0.113
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
SiS silicon monosulfide rSiS 1.929 2.042 0.112
O2 Oxygen diatomic rOO 1.208 1.319 0.112
O2 Oxygen diatomic rOO 1.208 1.319 0.111
ZnCN Zinc monocyanide rCZn 1.950 1.838 -0.111
IF Iodine monofluoride rFI 1.910 2.021 0.111
TeO Tellurium monoxide rOTe 1.825 1.936 0.111
C10H8 Azulene rCC 1.405 1.294 -0.110
ClS2 Sulfur chloride rSCl 2.071 2.181 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
C3H6S Thietane rCS 1.847 1.956 0.109
BH3PH3 borane phosphine rBP 1.937 2.046 0.109
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.908 0.109
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.908 0.109
C2H2N2O Furazan rNO 1.373 1.481 0.108
C10H8 Azulene rCC 1.398 1.290 -0.108
SiSe Silicon Monoselenide rSiSe 2.058 2.165 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
PF3 Phosphorus trifluoride rFP 1.561 1.668 0.107
Cl3PO Phosphoryl chloride rPCl 1.989 2.096 0.107
PF2 Phosphorus difluoride rPF 1.579 1.686 0.106
CCl2 dichloromethylene rCCl 1.711 1.818 0.106
GeCl2 Germanium dichloride rClGe 2.186 2.292 0.106
NO- nitric oxide anion rNO 1.258 1.364 0.106
GeCl2 Germanium dichloride rClGe 2.186 2.292 0.106
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
CH3SCH3 Dimethyl sulfide rCS 1.802 1.907 0.105
O2+ diatomic oxygen cation rOO 1.116 1.221 0.105
CH3SCH3 Dimethyl sulfide rCS 1.802 1.907 0.105
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.834 0.105
NO- nitric oxide anion rNO 1.258 1.363 0.105
GaCl Gallium monochloride rClGa 2.202 2.306 0.105
OPCl Phosphorus oxychloride rPO 1.462 1.566 0.104
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.432 0.104
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
CHCl3 Chloroform rCCl 1.762 1.865 0.103
SiC2 Silicon dicarbide rCSi 1.836 1.939 0.103
CHCl3 Chloroform rCCl 1.762 1.865 0.103
SiHCl3 Trichlorosilane rSiCl 2.020 2.123 0.103
CI4 tetraiodomethane rCI 2.157 2.259 0.102
HCCl Chloromethylene rCCl 1.696 1.799 0.102
OH- hydroxide anion rOH 0.964 1.065 0.101
BrF Bromine monofluoride rFBr 1.759 1.859 0.101
CH3SH Methanethiol rCS 1.818 1.918 0.100
CH3SH Methanethiol rCS 1.818 1.918 0.100
AlP Aluminum monophosphide rAlP 2.220 2.320 0.100
AlP Aluminum monophosphide rAlP 2.220 2.320 0.100
AlP Aluminum monophosphide rAlP 2.220 2.320 0.100
PF5 Phosphorus pentafluoride rPF 1.534 1.634 0.100
SiF2 Silicon difluoride rFSi 1.590 1.690 0.100
PCl5 Phosphorus pentachloride rPCl 2.124 2.224 0.100
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.881 0.099
PF5 Phosphorus pentafluoride rPF 1.534 1.633 0.099
SiCl2 Dichlorosilylene rSiCl 2.076 2.175 0.099
GeSe Germanium monoselenide rGeSe 2.135 2.233 0.099
C3H6S3 1,3,5-Trithiane rCS 1.801 1.899 0.098
GeBr4 Germanium tetrabromide rGeBr 2.272 2.370 0.098
F2+ flourine diatomic cation rFF 1.322 1.420 0.098
BrF Bromine monofluoride rFBr 1.759 1.857 0.098
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.878 0.098
ClSSCl Disulfur dichloride rSCl 2.057 2.154 0.097
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.127 0.097
CCl4 Carbon tetrachloride rCCl 1.767 1.863 0.096
CCl4 Carbon tetrachloride rCCl 1.767 1.863 0.096
CF3Br Bromotrifluoromethane rCBr 1.923 2.020 0.096
KH Potassium hydride rKH 2.243 2.339 0.096
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.886 0.096
CF3Br Bromotrifluoromethane rCBr 1.923 2.019 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
Ne2 Neon diatomic rNeNe 3.100 3.005 -0.095
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.121 0.095
O2- oxygen diatomic anion rOO 1.350 1.445 0.095
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.145 -0.095
SiF+ silicon monofluoride cation rFSi 1.527 1.621 0.094
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.860 0.094
MgCl magnesium monochloride rMgCl 2.199 2.292 0.093
LiCl lithium chloride rLiCl 2.021 2.114 0.093
Li2 Lithium diatomic rLiLi 2.673 2.766 0.093
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.856 0.092
C2H5I Ethyl iodide rCI 2.151 2.243 0.092
LiCl lithium chloride rLiCl 2.021 2.113 0.092
NS+ nitrogen sulfide cation rNS 1.440 1.532 0.092
NHF2 difluoramine rNF 1.400 1.492 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.819 0.091
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.913 0.090
Si2H2 disilyne rSiH 1.668 1.758 0.090
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
LiI Lithium Iodide rLiI 2.392 2.482 0.090
N2O4 Dinitrogen tetroxide rNN 1.782 1.872 0.090
C3H4O Cyclopropanone rCO 1.191 1.281 0.090
F2SO Thionyl Fluoride rOS 1.413 1.502 0.090
PBr3 Phosphorus tribromide rPBr 2.220 2.310 0.090
SeO Selenium monoxide rSeO 1.639 1.729 0.090
CH3I methyl iodide rCI 2.136 2.225 0.090
N2 Nitrogen diatomic rNN 1.213 1.123 -0.089
N2 Nitrogen diatomic rNN 1.213 1.123 -0.089
N2 Nitrogen diatomic rNN 1.213 1.123 -0.089
N2 Nitrogen diatomic rNN 1.213 1.123 -0.089
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.902 0.089
SeO Selenium monoxide rSeO 1.639 1.728 0.089
SeO Selenium monoxide rSeO 1.639 1.728 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.088
HClO4 perchloric acid rOCl 1.404 1.492 0.088
N2O4 Dinitrogen tetroxide rNN 1.782 1.870 0.088
GaBr Gallium monobromide rGaBr 2.352 2.440 0.088
P2H4 Diphosphine rPP 2.219 2.306 0.087
AlCl3 Aluminum trichloride rAlCl 2.060 2.146 0.086
F3PO Phosphoryl fluoride rFP 1.524 1.610 0.086
C3H3N3 1,3,5-Triazine rCN 1.338 1.424 0.086
NH2OH hydroxylamine rNO 1.453 1.539 0.086
NH2OH hydroxylamine rNO 1.453 1.539 0.086
Cl2O Dichlorine monoxide rClO 1.696 1.781 0.086
C2H4O Ethylene oxide rCO 1.425 1.511 0.085
C2H4O Ethylene oxide rCO 1.425 1.510 0.085
C4H10O Ethoxy ethane rCO 1.411 1.496 0.085
AlC Aluminum carbide rCAl 1.955 2.040 0.085
LiS Lithium monosulfide rLiS 2.150 2.235 0.085
HOBr Hypobromous acid rBrO 1.834 1.919 0.085
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.879 0.085
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.499 0.085
KOH Potassium hydroxide rOH 0.912 0.996 0.084
C6H5Cl chlorobenzene rCCl 1.725 1.808 0.083
SeF4 Selenium tetrafluoride rFSe 1.682 1.765 0.083
CHBr3 bromoform rCBr 1.924 2.007 0.083
COBr2 Carbonic dibromide rCBr 1.917 2.000 0.083
NSe Nitrogen monoselenide rNSe 1.652 1.735 0.083
C5H6 Propellane rCC 1.596 1.679 0.083
FNO3 Fluorine nitrate rNO 1.507 1.589 0.082
CH2N2 diazirine rCN 1.482 1.564 0.082
SiO Silicon monoxide rSiO 1.510 1.592 0.082
SiO Silicon monoxide rSiO 1.510 1.592 0.082
CH2O2 Dioxirane rCO 1.388 1.470 0.082
NH2SH Thiohydroxylamine rNS 1.705 1.787 0.082
NH2SH Thiohydroxylamine rNS 1.705 1.787 0.082
SeO2 Selenium dioxide rSeO 1.607 1.688 0.081
F3PO Phosphoryl fluoride rPO 1.436 1.517 0.081
C2Cl2 dichloroacetylene rCCl 1.612 1.693 0.081
S8 Octasulfur rSS 2.059 1.978 -0.081
C4H8O2 Ethyl acetate rCO 1.448 1.529 0.081
SiF2 Silicon difluoride rFSi 1.590 1.671 0.081
CH2I2 Diiodomethane rCI 2.135 2.215 0.080
C10H8 Azulene rCC 1.377 1.297 -0.080
AlP Aluminum monophosphide rAlP 2.400 2.320 -0.080
AlP Aluminum monophosphide rAlP 2.400 2.320 -0.080
AlP Aluminum monophosphide rAlP 2.400 2.320 -0.080
CH3Br methyl bromide rCBr 1.934 2.014 0.080
SiH2F2 difluorosilane rSiF 1.576 1.656 0.080
As2 Arsenic diatomic rAsAs 2.103 2.183 0.080
SiF2 Silicon difluoride rFSi 1.590 1.670 0.080
CH3Br methyl bromide rCBr 1.934 2.014 0.080
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.844 0.079
BrF3 Bromine trifluoride rFBr 1.721 1.800 0.079
ClSSCl Disulfur dichloride rSS 1.931 2.010 0.079
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.789 0.079
PF5 Phosphorus pentafluoride rFP 1.577 1.656 0.079
PF5 Phosphorus pentafluoride rFP 1.577 1.656 0.079
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.872 0.079
Si2H2 disilyne rSiSi 2.215 2.137 -0.079
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.895 0.079
Cl3PO Phosphoryl chloride rPO 1.455 1.533 0.078
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.813 0.078
He2+ helium diatomic cation rHeHe 1.081 1.159 0.078
SiH3F monofluorosilane rSiF 1.595 1.672 0.078
SiH3F monofluorosilane rSiF 1.595 1.672 0.078
SOCl2 thionyl chloride rSCl 2.076 2.154 0.078
C2H2+ acetylene cation rCC 1.253 1.330 0.077
HCCCl Chloroacetylene rCCl 1.637 1.714 0.077
CH2O2 Dioxirane rOO 1.516 1.593 0.077
PN Phosphorus mononitride rPN 1.491 1.568 0.077
PN Phosphorus mononitride rPN 1.491 1.568 0.077
MgH magnesium monohydride rMgH 1.730 1.807 0.077
PF phosphorus monofluoride rFP 1.593 1.669 0.077
SiHF3 trifluorosilane rSiF 1.563 1.639 0.076
F2SO Thionyl Fluoride rFS 1.585 1.662 0.076
KOH Potassium hydroxide rOK 2.212 2.288 0.076
C2H3NO Nitrosoethylene rNO 1.220 1.296 0.076
NH2F monofluoroamine rNF 1.433 1.509 0.076
C3H7SH 1-Propanethiol rCS 1.820 1.896 0.076
MgH magnesium monohydride rMgH 1.730 1.805 0.075
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.394 0.074
CF2 Difluoromethylene rCF 1.297 1.371 0.074
CH3S thiomethoxy rCS 1.791 1.865 0.074
CF2 Difluoromethylene rCF 1.297 1.371 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
C2H5Br Ethyl bromide rCBr 1.950 2.023 0.073
NO2 Nitrogen dioxide rNO 1.193 1.267 0.073
CHSNH2 thioformamide rCS 1.626 1.699 0.073
BC boron monocarbide rBC 1.491 1.418 -0.073
NO2 Nitrogen dioxide rNO 1.193 1.267 0.073
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.507 -0.073
CH2Br2 dibromomethane rCBr 1.925 1.998 0.073
C2H5Br Ethyl bromide rCBr 1.950 2.023 0.073
CH2Br2 dibromomethane rCBr 1.925 1.998 0.073
H2O2 Hydrogen peroxide rOO 1.475 1.548 0.073
CHClCCl2 Trichloroethylene rCCl 1.712 1.785 0.073
H2O2 Hydrogen peroxide rOO 1.475 1.548 0.073
FNO2 Nitryl fluoride rNF 1.467 1.539 0.072
P4 Phosphorus tetramer rPP 2.210 2.282 0.072
CuF Copper monofluoride rCuF 1.745 1.817 0.072
PCl5 Phosphorus pentachloride rPCl 2.020 2.092 0.072
CF2 Difluoromethylene rCF 1.297 1.369 0.072
H2O2 Hydrogen peroxide rOO 1.475 1.547 0.072
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.891 0.072
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.071
PF phosphorus monofluoride rFP 1.593 1.664 0.071
LiBr Lithium Bromide rLiBr 2.170 2.242 0.071
LiBr Lithium Bromide rLiBr 2.170 2.241 0.071
HNCS Isothiocyanic acid rCS 1.567 1.638 0.071
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.015 0.071
CHFClBr fluorochlorobromomethane rCBr 1.928 1.999 0.071
CHFClBr fluorochlorobromomethane rCBr 1.928 1.999 0.071
C4H4S Thiophene rCS 1.714 1.785 0.071
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.708 0.070
PF phosphorus monofluoride rFP 1.593 1.663 0.070
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.788 0.070
NH2SH Thiohydroxylamine rSH 1.344 1.414 0.070
NH2SH Thiohydroxylamine rSH 1.344 1.414 0.070
CHClCCl2 Trichloroethylene rCCl 1.714 1.784 0.070
AlS Aluminum sulfide rAlS 2.029 2.099 0.070
PO2 Phosphorus dioxide rPO 1.467 1.537 0.070
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 2.002 0.070
CF Fluoromethylidyne rCF 1.276 1.346 0.070
C3H8O2 Methane, dimethoxy- rCO 1.382 1.452 0.070
HCF Fluoromethylene rCF 1.305 1.375 0.070
NaBr Sodium Bromide rNaBr 2.502 2.571 0.069
F3NO Nitrogen trifluoride oxide rNF 1.431 1.500 0.069
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.786 0.069
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.879 0.068
FO Oxygen monofluoride rFO 1.354 1.422 0.068
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.878 0.068
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
NH2SH Thiohydroxylamine rNS 1.719 1.787 0.068
NH2SH Thiohydroxylamine rNS 1.719 1.787 0.068
C3H2O3 vinylene carbonate rCO 1.364 1.432 0.068
HClO4 perchloric acid rOCl 1.414 1.482 0.068
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.803 0.067
C5H6S Thiophene, 3-methyl- rCS 1.714 1.781 0.067
CBr4 Carbon tetrabromide rCBr 1.942 2.009 0.067
CSe Carbon monoselenide rCSe 1.676 1.743 0.067
CSe Carbon monoselenide rCSe 1.676 1.743 0.067
SiN Silicon nitride rSiN 1.575 1.642 0.067
C2H3Br vinyl bromide rCBr 1.884 1.950 0.066
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.142 0.066
CH3CHS Thioacetaldehyde rCS 1.610 1.676 0.066
HN3 hydrogen azide rNH 0.975 1.041 0.066
HN3 hydrogen azide rNH 0.975 1.041 0.066
CBr4 Carbon tetrabromide rCBr 1.942 2.008 0.066
H2O3 Hydrogen trioxide rOO 1.428 1.494 0.066
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH3CSNH2 Ethanethioamide rCS 1.647 1.712 0.065
HNCS Isothiocyanic acid rCS 1.567 1.632 0.065
CHClCCl2 Trichloroethylene rCCl 1.720 1.785 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.205 0.065
CH2ClI chloroiodomethane rCI 2.137 2.201 0.064
GaO Gallium monoxide rOGa 1.743 1.679 -0.064
CH3NO2 Methane, nitro- rNO 1.224 1.288 0.064
HNO Nitrosyl hydride rNO 1.209 1.273 0.064
HNO Nitrosyl hydride rNO 1.209 1.273 0.064
C3H8O2 1,3-Propanediol rCO 1.410 1.474 0.064
FNO3 Fluorine nitrate rFO 1.409 1.473 0.064
AlH+ aluminum monohydride cation rAlH 1.602 1.665 0.064
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
AlN Aluminum nitride rNAl 1.786 1.850 0.063
HOF Hypofluorous acid rFO 1.442 1.505 0.063
HOF Hypofluorous acid rFO 1.442 1.505 0.063
OH+ hydoxyl cation rOH 1.029 1.092 0.063
NH2SH Thiohydroxylamine rHS 1.351 1.414 0.063
NH2SH Thiohydroxylamine rHS 1.351 1.414 0.063
BClF2 Chlorodifluoroborane rBCl 1.728 1.791 0.063
MgS magnesium sulfide rMgS 2.143 2.206 0.063
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
CH2N2 diazirine rNN 1.228 1.291 0.063
HPO Hydrogen phosphorus oxide rPH 1.433 1.496 0.063
HF+ hydrogen fluoride cation rHF 1.014 1.077 0.063
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.861 0.063
BCl boron monochloride rBCl 1.719 1.782 0.063
HF+ hydrogen fluoride cation rHF 1.014 1.077 0.062
HNO3 Nitric acid rNO 1.211 1.273 0.062
HNO3 Nitric acid rNO 1.211 1.273 0.062
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.869 0.062
FNO Nitrosyl fluoride rNO 1.136 1.198 0.062
SO2Cl2 Sulfuryl chloride rSO 1.443 1.505 0.062
FNO Nitrosyl fluoride rNO 1.136 1.198 0.062
OH+ hydoxyl cation rOH 1.029 1.090 0.062
OH+ hydoxyl cation rOH 1.029 1.090 0.062
CH3SiH3 methyl silane rSiC 1.869 1.930 0.061
LiH Lithium Hydride rLiH 1.595 1.656 0.061
TeH Telluryl radical rHTe 1.656 1.717 0.061
GaH Gallium monohydride rGaH 1.663 1.724 0.061
CH2CS Thioketene rCS 1.554 1.615 0.061
N2O4 Dinitrogen tetroxide rNO 1.190 1.251 0.061
C4H6 1-Methylcyclopropene rCC 1.476 1.537 0.061
GaH Gallium monohydride rGaH 1.663 1.724 0.061
N2O4 Dinitrogen tetroxide rNO 1.190 1.251 0.061
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
C3H8O2 Methane, dimethoxy- rCO 1.382 1.442 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
BrF3 Bromine trifluoride rFBr 1.810 1.870 0.060
CHOOCHO diformyl ether rCO 1.364 1.424 0.060
AlP Aluminum monophosphide rAlP 2.260 2.320 0.060
AlP Aluminum monophosphide rAlP 2.260 2.320 0.060
AlP Aluminum monophosphide rAlP 2.260 2.320 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
CH3CH2SH ethanethiol rSH 1.322 1.382 0.060
CH3CH2SH ethanethiol rSH 1.322 1.382 0.060
BF Boron monofluoride rBF 1.267 1.326 0.059
AsN Arsenic mononitride rNAs 1.618 1.678 0.059
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
CH3CH2SH ethanethiol rSH 1.322 1.381 0.059
XeH+ Xenon, protonated rXeH 1.603 1.662 0.059
C3H8O2 1,3-Propanediol rCO 1.410 1.469 0.059
CH3OCHO methyl formate rCO 1.437 1.496 0.059
HO2 Hydroperoxy radical rOO 1.331 1.389 0.059
CH2CHCH2F Allyl Fluoride rCF 1.370 1.428 0.058
CH2CHCH2F Allyl Fluoride rCF 1.370 1.428 0.058
BeCl beryllium monochloride rBeCl 1.797 1.855 0.058
H2Te Hydrogen Telluride rHTe 1.651 1.710 0.058
BBr Boron monobromide rBBr 1.888 1.946 0.058
SbH3 Stibine rSbH 1.700 1.758 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
KrH+ Protonated Krypton rHKr 1.421 1.479 0.058
SiH Silylidyne rSiH 1.520 1.578 0.057
NO Nitric oxide rNO 1.154 1.211 0.057
SiH Silylidyne rSiH 1.520 1.577 0.057
HI Hydrogen iodide rHI 1.609 1.666 0.057
CH2 Methylene rCH 1.085 1.142 0.057
CH2 Methylene rCH 1.085 1.142 0.057
NF nitrogen fluoride rNF 1.317 1.374 0.057
CH3ONO Methyl nitrite rNO 1.182 1.239 0.057
H2O2 Hydrogen peroxide rOH 0.950 1.007 0.057
H2O2 Hydrogen peroxide rOH 0.950 1.007 0.057
AlH aluminum monohydride rAlH 1.648 1.704 0.057
H2O2 Hydrogen peroxide rOH 0.950 1.007 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.056
H2CS Thioformaldehyde rCS 1.611 1.667 0.056
OCS Carbonyl sulfide rCS 1.560 1.616 0.056
H2CS Thioformaldehyde rCS 1.611 1.667 0.056
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.924 0.056
OCS Carbonyl sulfide rCS 1.560 1.616 0.056
HCCl Chloromethylene rCH 1.119 1.063 -0.056
NaCl Sodium Chloride rNaCl 2.361 2.416 0.056
GeH germylidene rGeH 1.588 1.644 0.056
NeH+ neon hydrogen cation rNeH 0.991 1.047 0.055
CH3PH2 Methyl phosphine rCP 1.858 1.913 0.055
PH phosphorus monohydride rPH 1.418 1.473 0.055
ClCN chlorocyanogen rCCl 1.629 1.684 0.055
MgCl2 Magnesium dichloride rMgCl 2.180 2.235 0.055
BH3NH3 borane ammonia rBN 1.645 1.700 0.055
MgH+ magnesium monohydride cation rMgH 1.652 1.707 0.055
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.458 0.055
CP Carbon monophosphide rCP 1.562 1.617 0.055
GeH germylidene rGeH 1.588 1.643 0.055
FNO Nitrosyl fluoride rNF 1.512 1.567 0.055
C3F8 perfluoropropane rCF 1.330 1.385 0.055
ICN Cyanogen iodide rCI 1.992 2.047 0.055
FNO Nitrosyl fluoride rNF 1.512 1.567 0.055
FOO Dioxygen monofluoride radical rFO 1.649 1.595 -0.054
PH phosphorus monohydride rPH 1.418 1.472 0.054
PH phosphorus monohydride rPH 1.418 1.472 0.054
PH phosphorus monohydride rPH 1.418 1.472 0.054
CH3SeCH3 dimethylselenide rCSe 1.943 1.997 0.054
HOF Hypofluorous acid rOH 0.960 1.014 0.054
CH3CH(CH3)ONO Isopropyl nitrite rNO 1.170 1.224 0.054
ClOOCl Dichlorine dioxide rOO 1.426 1.372 -0.054
HCS+ Thioformyl cation rCS 1.478 1.532 0.054
HF Hydrogen fluoride rHF 0.917 0.971 0.054
CH3CH(CH3)ONO Isopropyl nitrite rCO 1.432 1.486 0.054
HF Hydrogen fluoride rHF 0.917 0.971 0.054
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.407 0.054
HNO2 Nitrous acid rNO 1.169 1.223 0.054
TeO2 Tellurium Dioxide rOTe 1.830 1.884 0.054
NaH sodium hydride rNaH 1.887 1.940 0.054
C4H5NO 3-Methylisoxazole rNO 1.403 1.457 0.054
HNO3 Nitric acid rNO 1.199 1.253 0.054
HOF Hypofluorous acid rOH 0.960 1.014 0.054
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.276 0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
OH Hydroxyl radical rOH 0.970 1.023 0.053
C2H4O4 Formic acid dimer rCO 1.217 1.270 0.053
PH phosphorus monohydride rPH 1.420 1.473 0.053
C4H4N2O2 Uracil rCN 1.371 1.424 0.053
Si2H6 disilane rSiSi 2.320 2.373 0.053
HNO3 Nitric acid rNO 1.199 1.252 0.053
C4H6O2 2,3-Butanedione rCC 1.507 1.560 0.053
CrH Chromium hydride rHCr 1.655 1.708 0.053
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.072 0.053
F2O Difluorine monoxide rFO 1.405 1.458 0.053
F2 Fluorine diatomic rFF 1.412 1.465 0.053
C6H5NO2 Nitrobenzene rNO 1.223 1.276 0.053
C4H4Se selenophene rCSe 1.855 1.907 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.473 0.053
F2 Fluorine diatomic rFF 1.412 1.464 0.053
C2F6 hexafluoroethane rCF 1.320 1.373 0.053
CH3OCH3 Dimethyl ether rCO 1.411 1.463 0.052
PH phosphorus monohydride rPH 1.420 1.472 0.052
PH phosphorus monohydride rPH 1.420 1.472 0.052
HFCO formyl fluoride rCF 1.338 1.390 0.052
PH phosphorus monohydride rPH 1.420 1.472 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
CH3OCH3 Dimethyl ether rCO 1.411 1.463 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
CH3SH Methanethiol rSH 1.329 1.381 0.052
C3O2 Carbon suboxide rCO 1.146 1.198 0.052
C3O2 Carbon suboxide rCO 1.146 1.198 0.052
C3O2 Carbon suboxide rCO 1.146 1.198 0.052
CH3OCHO methyl formate rCO 1.334 1.386 0.052
TiH Titanium monohydride rHTi 1.785 1.836 0.052
CHF3 Methane, trifluoro- rCF 1.328 1.380 0.052
SCSe Carbon sulfide selenide rCS 1.553 1.604 0.051
C4H6O2 2,3-Butanedione rCO 1.214 1.265 0.051
C4H4O Furan rCO 1.362 1.413 0.051
C4H4O Furan rCO 1.362 1.413 0.051
CH2F2 Methane, difluoro- rCF 1.351 1.402 0.051
LiCl- lithium chloride anion rLiCl 2.180 2.231 0.051
CHF3 Methane, trifluoro- rCF 1.328 1.380 0.051
CaOH Calcium monohydroxide rOH 0.930 0.981 0.051
CH3SH Methanethiol rSH 1.329 1.380 0.051
CF2O Carbonic difluoride rCF 1.312 1.363 0.051
CH2F2 Methane, difluoro- rCF 1.351 1.402 0.051
HSiBr monobromosilylene rSiH 1.518 1.569 0.051
SOCl2 thionyl chloride rSO 1.443 1.494 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.396 0.051
PH phosphorus monohydride rPH 1.422 1.473 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
CF2O Carbonic difluoride rCF 1.312 1.363 0.051
CS carbon monosulfide rCS 1.535 1.586 0.051
C3H6O Propylene oxide rCO 1.436 1.487 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.399 0.051
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.348 1.399 0.051
CuH Copper monohydride rCuH 1.463 1.412 -0.051
GaF Gallium monofluoride rFGa 1.774 1.724 -0.050
HCOOH Formic acid rCO 1.343 1.393 0.050
HCCl Chloromethylene rCCl 1.696 1.746 0.050
N2O Nitrous oxide rNO 1.184 1.234 0.050
HOSH hydrogen thioperoxide rSH 1.342 1.392 0.050
N2O Nitrous oxide rNO 1.184 1.234 0.050
787 molecules.