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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
KrF2 Krypton difluoride rFKr 1.875 12.241 10.366
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.467 2.380
Be2 Beryllium diatomic rBeBe 2.460 4.211 1.751
S4 Sulfur tetramer rSS 2.155 3.902 1.747
Mg2 Magnesium diatomic rMgMg 3.891 2.584 -1.306
Mg2 Magnesium diatomic rMgMg 3.891 2.584 -1.306
S4 Sulfur tetramer rSS 2.155 3.230 1.075
C2H4O3 trioxolane124 rCN 1.303 2.279 0.976
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.574 0.971
HSSSH trisulfane rHS 1.344 2.310 0.966
HSSSH trisulfane rHS 1.344 2.310 0.966
HSSSH trisulfane rHS 1.344 2.310 0.966
HSSSH trisulfane rHS 1.344 2.310 0.966
CH3CH2SH ethanethiol rCH 1.095 1.918 0.823
CH3CH2SH ethanethiol rCH 1.095 1.918 0.823
CH3CH2SH ethanethiol rCH 1.095 1.915 0.820
C4H6 1-Methylcyclopropene rCC 1.476 2.285 0.809
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
S4 Sulfur tetramer rSS 2.155 2.903 0.748
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
Be2 Beryllium diatomic rBeBe 2.460 1.818 -0.642
CH3SO2NH2 methanesulfonamide rCN 1.207 1.787 0.581
Al2 Aluminum diatomic rAlAl 2.701 3.251 0.550
S4 Sulfur tetramer rSS 1.898 2.403 0.505
S3 Sulfur trimer rSS 1.917 2.399 0.482
C4H6 1-Methylcyclopropene rCH 1.070 1.549 0.479
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
C2H4F2 1,2-difluoroethane rCH 1.093 1.528 0.435
C2H4F2 1,2-difluoroethane rCH 1.093 1.528 0.435
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
C2H4F2 1,2-difluoroethane rCH 1.093 1.519 0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.519 0.426
SOCl2 thionyl chloride rSCl 2.076 2.494 0.418
Be2 Beryllium diatomic rBeBe 2.460 2.042 -0.418
CH3CH2SH ethanethiol rCC 1.528 1.918 0.390
CH3CH2SH ethanethiol rCC 1.528 1.918 0.390
CH3CH2SH ethanethiol rCC 1.528 1.915 0.387
CH2CHCH2F Allyl Fluoride rHC 1.130 1.514 0.384
CH2CHCH2F Allyl Fluoride rHC 1.130 1.511 0.381
FSSF Difluorodisulfane rSS 1.890 2.266 0.376
C4H10O Methyl propyl ether rCH 1.099 1.467 0.368
Cl2+ chlorine diatomic cation rClCl 1.892 2.259 0.367
Cl2+ chlorine diatomic cation rClCl 1.892 2.259 0.367
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.402 0.362
C3H3NO Isoxazole rCH 1.075 1.435 0.360
S4 Sulfur tetramer rSS 1.898 2.244 0.346
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.374 0.344
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
S2 Sulfur diatomic rSS 1.889 2.215 0.326
Ar2 Argon diatomic rArAr 3.758 4.080 0.322
OPCl Phosphorus oxychloride rPCl 2.059 2.380 0.321
CaS Calcium sulfide rSCa 2.318 2.635 0.317
K2 Potassium diatomic rKK 3.905 4.221 0.316
S4 Sulfur tetramer rSS 1.898 2.212 0.314
ClSSCl Disulfur dichloride rSS 1.931 2.241 0.310
P4 Phosphorus tetramer rPP 2.210 2.516 0.306
SFCl Sulfur chloride fluoride rSCl 1.994 2.292 0.298
S2N2 Disulfur dinitride rNS 1.642 1.939 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
P2+ phosphorus diatomic cation rPP 1.986 2.278 0.292
C2H2+ acetylene cation rCH 1.077 1.361 0.285
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
O2 Oxygen diatomic rOO 1.208 1.487 0.279
Ar2+ Argon diatomic cation rArAr 2.320 2.598 0.278
ClS2 Sulfur chloride rSS 1.906 2.181 0.275
S2 Sulfur diatomic rSS 1.889 2.164 0.275
S2 Sulfur diatomic rSS 1.889 2.164 0.275
CaBr Calcium monobromide rCaBr 2.594 2.866 0.272
SCl2 Sulfur dichloride rSCl 2.013 2.283 0.270
SCl2 Sulfur dichloride rSCl 2.013 2.283 0.270
F2+ flourine diatomic cation rFF 1.322 1.592 0.270
F2+ flourine diatomic cation rFF 1.322 1.592 0.270
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.306 0.268
ClNO2 Nitryl chloride rNCl 1.840 2.107 0.267
CFCl chlorofluoromethylene rCCl 1.714 1.979 0.265
CaCl calcium monochloride rClCa 2.437 2.700 0.263
H2S2 Disulfane rSS 2.056 2.317 0.260
H2S2 Disulfane rSS 2.056 2.317 0.260
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.973 0.260
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.296 0.258
HClO4 perchloric acid rOCl 1.641 1.899 0.258
HSSSH trisulfane rSS 2.053 2.310 0.257
HSSSH trisulfane rSS 2.053 2.310 0.257
HSSSH trisulfane rSS 2.053 2.310 0.257
HSSSH trisulfane rSS 2.053 2.310 0.257
HSSSH trisulfane rSS 2.054 2.310 0.256
HSSSH trisulfane rSS 2.054 2.310 0.256
S3 Sulfur trimer rSS 1.917 2.173 0.256
S3 Sulfur trimer rSS 1.917 2.173 0.256
HSSSH trisulfane rSS 2.054 2.310 0.256
HSSSH trisulfane rSS 2.054 2.310 0.256
Se2 Selenium diatomic rSeSe 2.166 2.421 0.255
C4H6 1-Methylcyclopropene rCC 1.300 1.553 0.253
I2 Iodine diatomic rII 2.665 2.918 0.253
I2 Iodine diatomic rII 2.665 2.918 0.253
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
ClSSCl Disulfur dichloride rSCl 2.057 2.306 0.249
S8 Octasulfur rSS 2.059 2.305 0.246
LiK Lithium Potassium rLiK 3.270 3.514 0.244
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
GaP Gallium monophosphide rPGa 2.110 2.348 0.238
PCl phosphorus chloride rPCl 2.018 2.255 0.238
BrCl Bromine monochloride rClBr 2.136 2.370 0.234
BrCl Bromine monochloride rClBr 2.136 2.370 0.234
PCl3 Phosphorus trichloride rPCl 2.043 2.275 0.232
As4 Arsenic tetramer rAsAs 2.435 2.665 0.230
SSO Disulfur monoxide rSS 1.884 2.108 0.224
SSO Disulfur monoxide rSS 1.884 2.108 0.224
PCl phosphorus chloride rPCl 2.018 2.241 0.223
ICl Iodine monochloride rClI 2.321 2.543 0.222
IBr Iodine monobromide rBrI 2.469 2.691 0.222
CH3COCl Acetyl Chloride rCCl 1.798 2.019 0.221
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
OClO Chlorine dioxide rClO 1.470 1.691 0.221
OClO Chlorine dioxide rClO 1.470 1.691 0.221
OClO Chlorine dioxide rClO 1.470 1.691 0.221
CaBr2 Calcium dibromide rCaBr 2.616 2.837 0.221
SO Sulfur monoxide rSO 1.481 1.700 0.219
SO Sulfur monoxide rSO 1.481 1.700 0.219
SO Sulfur monoxide rSO 1.481 1.700 0.219
SO Sulfur monoxide rSO 1.481 1.700 0.219
ClNO Nitrosyl chloride rNCl 1.975 2.193 0.218
SSO Disulfur monoxide rSO 1.456 1.672 0.215
SSO Disulfur monoxide rSO 1.456 1.672 0.215
PBr3 Phosphorus tribromide rPBr 2.220 2.435 0.214
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
NCl3 nitrogen trichloride rNCl 1.754 1.964 0.211
NCl3 nitrogen trichloride rNCl 1.754 1.964 0.211
Br2 Bromine diatomic rBrBr 2.281 2.489 0.208
Br2 Bromine diatomic rBrBr 2.281 2.489 0.208
SCl sulfur monochloride rSCl 1.975 2.183 0.207
SCl sulfur monochloride rSCl 1.975 2.183 0.207
SCl sulfur monochloride rSCl 1.975 2.183 0.207
CCl carbon monochloride rCCl 1.649 1.856 0.207
CCl carbon monochloride rCCl 1.649 1.856 0.207
Si2H2 disilyne rSiH 1.668 1.873 0.205
SeCl2 Selenium Dichloride rClSe 2.157 2.361 0.204
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO Sulfur monoxide rOS 1.500 1.700 0.200
Si2H2 disilyne rSiH 1.668 1.470 -0.198
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
HClO4 perchloric acid rOCl 1.404 1.600 0.196
SiBr Silicon monobromide rSiBr 2.209 2.404 0.195
B2 Boron diatomic rBB 1.590 1.396 -0.194
SiCl Clorosilylidyne rSiCl 2.061 2.255 0.193
SiCl Clorosilylidyne rSiCl 2.061 2.255 0.193
SeS Selenium monosulfide rSSe 2.037 2.229 0.192
HSiCl Chlorosilylene rSiCl 2.067 2.258 0.191
KBr Potassium Bromide rKBr 2.821 3.011 0.190
PS phosphorus sulfide rPS 1.900 2.090 0.190
PS phosphorus sulfide rPS 1.900 2.090 0.190
P2 Phosphorus diatomic rPP 1.893 2.081 0.188
P2 Phosphorus diatomic rPP 1.893 2.081 0.188
NS+ nitrogen sulfide cation rNS 1.440 1.626 0.186
HCCl Chloromethylene rCCl 1.696 1.881 0.185
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2 Oxygen diatomic rOO 1.208 1.392 0.184
CCl2 dichloromethylene rCCl 1.711 1.895 0.184
CaH Calcium monohydride rCaH 2.003 2.184 0.181
CaH Calcium monohydride rCaH 2.003 2.184 0.181
P2H4 Diphosphine rPP 2.219 2.400 0.181
N2 Nitrogen diatomic rNN 1.098 1.278 0.181
N2 Nitrogen diatomic rNN 1.098 1.278 0.181
HClO4 perchloric acid rOCl 1.414 1.594 0.180
NCl nitrogen monochloride rNCl 1.611 1.790 0.179
Si2H2 disilyne rSiSi 2.215 2.036 -0.179
As2 Arsenic diatomic rAsAs 2.103 2.281 0.179
KCl Potassium Chloride rKCl 2.667 2.844 0.177
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.177
ClOOCl Dichlorine dioxide rOCl 1.704 1.880 0.175
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.580 0.175
ONNO NO dimer rNN 2.236 2.062 -0.174
HSiBr monobromosilylene rSiBr 2.237 2.411 0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
CH3OCl methyl hypochlorite rOCl 1.674 1.847 0.173
NCl nitrogen monochloride rNCl 1.611 1.783 0.173
NCl nitrogen monochloride rNCl 1.611 1.783 0.173
CaC Calcium monocarbide rCCa 2.302 2.473 0.172
CHF2Cl difluorochloromethane rCCl 1.747 1.919 0.172
FO Oxygen monofluoride rFO 1.354 1.526 0.171
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.906 0.170
SiCl2 Dichlorosilylene rSiCl 2.076 2.246 0.170
AlI Aluminum monoiodide rAlI 2.537 2.706 0.169
Si2 Silicon diatomic rSiSi 2.246 2.414 0.168
ClCOClCO Oxalyl chloride rCCl 1.744 1.911 0.167
ClS2 Sulfur chloride rSCl 2.071 2.237 0.166
CaO Calcium monoxide rOCa 1.822 1.988 0.166
CaO Calcium monoxide rOCa 1.822 1.988 0.166
Si2H2 disilyne rSiH 1.668 1.502 -0.166
XeF4 Xenon tetrafluoride rFXe 1.935 2.100 0.165
NHCl2 dichloroamine rNCl 1.760 1.924 0.164
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
XeF2 Xenon difluoride rFXe 1.974 2.136 0.162
SiH3Cl chlorosilane rSiCl 2.051 2.213 0.162
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.162
AsCl3 Arsenous trichloride rClAs 2.166 2.326 0.161
CHFClBr fluorochlorobromomethane rCCl 1.745 1.906 0.161
CHFClBr fluorochlorobromomethane rCCl 1.745 1.905 0.160
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
SiBr+ Silicon monobromide cation rSiBr 2.095 2.255 0.159
NaO sodium monoxide rONa 2.052 1.893 -0.159
NaO sodium monoxide rONa 2.052 1.893 -0.159
CH2FCl fluorochloromethane rCCl 1.762 1.921 0.158
CCl2O Phosgene rCCl 1.737 1.895 0.158
Al2 Aluminum diatomic rAlAl 2.701 2.543 -0.158
Al2 Aluminum diatomic rAlAl 2.701 2.543 -0.158
PO- phosphorus monoxide anion rOP 1.540 1.698 0.158
AlCl Aluminum monochloride rAlCl 2.130 2.287 0.157
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.514 0.155
PN Phosphorus mononitride rPN 1.491 1.646 0.155
PN Phosphorus mononitride rPN 1.491 1.645 0.155
SiH3Br bromosilane rSiBr 2.210 2.364 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.187 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.187 0.154
Si2H2 disilyne rSiSi 2.215 2.369 0.154
Na2 Sodium diatomic rNaNa 3.079 3.232 0.153
Na2 Sodium diatomic rNaNa 3.079 3.231 0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
SiI4 silicon tetraiodide rSiI 2.432 2.584 0.152
SiP Silicon monophosphide rSiP 2.078 2.228 0.151
C2H6O2S Dimethyl sulfone rSO 1.431 1.580 0.149
SiHCl3 Trichlorosilane rSiCl 2.020 2.168 0.148
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.173 0.147
ClF5 chlorinepentafluoride rFCl 1.650 1.797 0.147
FSN Thiazyl fluoride rFS 1.643 1.788 0.145
HOCl hypochlorous acid rClO 1.697 1.842 0.145
HOCl hypochlorous acid rClO 1.697 1.842 0.144
AsN Arsenic mononitride rNAs 1.618 1.762 0.144
SeO Selenium monoxide rSeO 1.639 1.783 0.143
C2H4S Thiirane rCS 1.815 1.958 0.143
C2H4S Thiirane rCS 1.815 1.958 0.143
SbCl3 Antimony Trichloride rSbCl 2.333 2.476 0.143
CF2Cl2 difluorodichloromethane rCCl 1.744 1.886 0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.921 0.142
CH2BrCl Methane, bromochloro- rCCl 1.755 1.897 0.142
CBr Carbon monobromide rCBr 1.821 1.962 0.141
SO2F2 Sulfuryl fluoride rFS 1.530 1.670 0.140
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.844 0.140
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
SiBr4 Silicon tetrabromide rSiBr 2.183 2.322 0.139
KH Potassium hydride rKH 2.243 2.382 0.139
KH Potassium hydride rKH 2.243 2.382 0.139
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.891 0.139
GeCl Germanium monochloride rClGe 2.164 2.302 0.139
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.623 0.138
GaAs Gallium arsenide rGaAs 2.530 2.667 0.137
GaAs Gallium arsenide rGaAs 2.530 2.667 0.137
NaLi lithium sodium rLiNa 2.889 3.024 0.135
NaLi lithium sodium rLiNa 2.889 3.024 0.135
BH3PH3 borane phosphine rBP 1.937 2.071 0.134
HOSH hydrogen thioperoxide rSO 1.662 1.795 0.134
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
C5H6 Propellane rCC 1.596 1.728 0.132
NS Mononitrogen monosulfide rNS 1.497 1.627 0.130
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
CH2ClI chloroiodomethane rCCl 1.774 1.903 0.129
CH2Cl chloromethyl radical rCCl 1.691 1.820 0.129
CH2Cl chloromethyl radical rCCl 1.691 1.820 0.129
AlBr Aluminum monobromide rAlBr 2.295 2.424 0.129
CH3CH2Cl Ethyl chloride rCCl 1.789 1.917 0.128
LiO lithium oxide rLiO 1.688 1.560 -0.128
LiO lithium oxide rLiO 1.688 1.560 -0.128
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.935 0.128
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
SiS silicon monosulfide rSiS 1.929 2.055 0.126
C2H3Cl Ethene, chloro- rCCl 1.726 1.852 0.126
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.924 0.126
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.924 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
SO Sulfur monoxide rSO 1.481 1.607 0.126
NaI Sodium Iodide rNaI 2.711 2.837 0.126
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.892 0.126
SiS silicon monosulfide rSiS 1.929 2.055 0.125
F2SO Thionyl Fluoride rFS 1.585 1.710 0.125
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.853 0.125
C2Cl2 dichloroacetylene rCCl 1.612 1.736 0.124
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.842 0.124
TiCl Titanium Monochloride rClTi 2.265 2.388 0.123
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.662 0.123
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.899 0.123
CH3Cl Methyl chloride rCCl 1.785 1.908 0.123
CH3Cl Methyl chloride rCCl 1.785 1.908 0.123
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.919 0.123
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.919 0.123
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.919 0.123
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.919 0.123
CH3Cl Methyl chloride rCCl 1.785 1.908 0.123
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
C6H5Cl chlorobenzene rCCl 1.725 1.848 0.123
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.904 0.122
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.864 0.122
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.912 0.122
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.912 0.122
SiSe Silicon Monoselenide rSiSe 2.058 2.180 0.122
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.857 0.122
NH2SH Thiohydroxylamine rNS 1.705 1.826 0.121
NH2SH Thiohydroxylamine rNS 1.705 1.826 0.121
F2SO Thionyl Fluoride rOS 1.413 1.533 0.121
CH2N2 diazirine rNN 1.228 1.349 0.121
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.529 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
AlCl3 Aluminum trichloride rAlCl 2.060 2.180 0.120
GaAs Gallium arsenide rGaAs 2.530 2.649 0.119
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.829 0.119
GaAs Gallium arsenide rGaAs 2.530 2.649 0.119
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.917 0.118
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.881 0.116
CaF Calcium monofluoride rFCa 1.967 2.083 0.116
OPCl Phosphorus oxychloride rPO 1.462 1.578 0.116
GeS Germanium monosulfide rSGe 2.012 2.128 0.116
HPO Hydrogen phosphorus oxide rPO 1.512 1.627 0.115
CH2Cl2 Methylene chloride rCCl 1.767 1.881 0.114
CH2Cl2 Methylene chloride rCCl 1.767 1.881 0.114
NBr nitrogen monobromide rNBr 1.765 1.879 0.114
MgCl magnesium monochloride rMgCl 2.199 2.312 0.113
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.842 0.113
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
BrNO Nitrosyl bromide rNBr 2.140 2.252 0.112
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.902 0.112
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.902 0.112
NaK Sodium Potassium rNaK 3.589 3.701 0.112
GeSe Germanium monoselenide rGeSe 2.135 2.246 0.112
O3 Ozone rOO 1.278 1.389 0.111
O3 Ozone rOO 1.278 1.389 0.111
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.828 0.111
C3H6S Thietane rCS 1.847 1.958 0.111
HCCl Chloromethylene rCCl 1.696 1.807 0.111
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.926 0.110
GaCl Gallium monochloride rClGa 2.202 2.312 0.110
GaCl Gallium monochloride rClGa 2.202 2.312 0.110
CH3S thiomethoxy rCS 1.791 1.900 0.109
SF2 sulfur difluoride rSF 1.587 1.696 0.109
SF2 sulfur difluoride rSF 1.587 1.696 0.109
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
GaP Gallium monophosphide rPGa 2.240 2.348 0.108
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
NO- nitric oxide anion rNO 1.258 1.366 0.108
GeCl2 Germanium dichloride rClGe 2.186 2.294 0.108
NH2SH Thiohydroxylamine rNS 1.719 1.826 0.107
NH2SH Thiohydroxylamine rNS 1.719 1.826 0.107
SOCl2 thionyl chloride rSO 1.443 1.550 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
SO Sulfur monoxide rOS 1.500 1.607 0.107
CH3NO nitrosomethane rNO 1.211 1.318 0.107
C2H2N2O Furazan rNO 1.373 1.480 0.107
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.842 0.106
CHCl3 Chloroform rCCl 1.762 1.868 0.106
CHCl3 Chloroform rCCl 1.762 1.868 0.106
CrH Chromium hydride rHCr 1.655 1.761 0.106
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.912 0.105
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.909 0.105
CH2BrF Methane, bromofluoro- rCBr 1.915 2.019 0.104
HCCCl Chloroacetylene rCCl 1.637 1.741 0.104
IO Iodine monoxide rIO 1.868 1.971 0.103
SiO Silicon monoxide rSiO 1.510 1.613 0.103
CH3OCl methyl hypochlorite rCO 1.389 1.492 0.103
SiO Silicon monoxide rSiO 1.510 1.612 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.905 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.904 0.102
PF+ phosphorus monofluoride cation rFP 1.500 1.602 0.102
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.884 0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.901 0.102
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.905 0.101
CCl4 Carbon tetrachloride rCCl 1.767 1.868 0.101
BC boron monocarbide rBC 1.491 1.390 -0.101
C2H6O2S Dimethyl sulfone rCS 1.777 1.878 0.101
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.919 0.100
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.738 0.100
ClCN chlorocyanogen rCCl 1.629 1.729 0.100
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.910 0.100
CH2N2 diazirine rCN 1.482 1.582 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
LiS Lithium monosulfide rLiS 2.150 2.249 0.099
LiCl lithium chloride rLiCl 2.021 2.120 0.099
LiCl lithium chloride rLiCl 2.021 2.120 0.099
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
GaP Gallium monophosphide rPGa 2.250 2.348 0.098
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.804 0.098
H2O3 Hydrogen trioxide rOO 1.428 1.526 0.098
CH3CH2SH ethanethiol rCS 1.820 1.918 0.098
CH3CH2SH ethanethiol rCS 1.820 1.918 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
CH2O2 Dioxirane rOO 1.516 1.614 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
CH3CHNOH Acetaldoxime rNO 1.408 1.506 0.098
C3H7SH 1-Propanethiol rCS 1.820 1.918 0.098
SFCl Sulfur chloride fluoride rFS 1.606 1.704 0.098
BBr Boron monobromide rBBr 1.888 1.985 0.097
C3H6S3 1,3,5-Trithiane rCS 1.801 1.899 0.097
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
SF Monosulfur monofluoride rSF 1.599 1.696 0.097
BCl boron monochloride rBCl 1.719 1.816 0.097
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
TiH Titanium monohydride rHTi 1.785 1.881 0.097
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.907 0.096
SF5Cl sulfur chloropentafluoride rFS 1.576 1.672 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
AlP Aluminum monophosphide rAlP 2.220 2.316 0.096
GeBr4 Germanium tetrabromide rGeBr 2.272 2.368 0.096
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
VO Vanadium monoxide rVO 1.589 1.494 -0.095
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
CH3CH2SH ethanethiol rCS 1.820 1.915 0.095
AlO Aluminum monoxide rAlO 1.618 1.713 0.095
AlO Aluminum monoxide rAlO 1.618 1.713 0.095
CH3SH Methanethiol rCS 1.818 1.913 0.095
CH2NOH formaldoxime rNO 1.408 1.502 0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.500 0.093
SF6 Sulfur Hexafluoride rSF 1.561 1.654 0.093
SF6 Sulfur Hexafluoride rSF 1.561 1.654 0.093
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
CH2O2 Dioxirane rCO 1.388 1.481 0.093
COBr2 Carbonic dibromide rCBr 1.917 2.009 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
ONNO NO dimer rNO 1.161 1.252 0.091
C2H2+ acetylene cation rCC 1.253 1.343 0.090
N2F2 (Z)-Difluorodiazene rNF 1.384 1.474 0.090
BrF5 bromine pentafluoride rFBr 1.689 1.779 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.811 0.090
F2O Difluorine monoxide rFO 1.405 1.495 0.090
CI4 tetraiodomethane rCI 2.157 2.246 0.089
HNO2 Nitrous acid rNO 1.169 1.258 0.089
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.685 0.089
GaBr Gallium monobromide rGaBr 2.352 2.441 0.089
HOI Hypoiodous acid rOI 1.994 2.083 0.089
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
N2O Nitrous oxide rNN 1.128 1.216 0.088
N2O Nitrous oxide rNN 1.128 1.216 0.088
N2O Nitrous oxide rNN 1.128 1.216 0.088
FSSF Difluorodisulfane rFS 1.635 1.723 0.088
NaS Sodium sulfide rNaS 2.489 2.576 0.088
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.911 0.088
HNCS Isothiocyanic acid rCS 1.567 1.654 0.087
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
C3H6O Propylene oxide rCO 1.436 1.523 0.087
LiI Lithium Iodide rLiI 2.392 2.478 0.087
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
SeO2 Selenium dioxide rSeO 1.607 1.693 0.086
SeO2 Selenium dioxide rSeO 1.607 1.693 0.086
AlN Aluminum nitride rNAl 1.786 1.872 0.086
AlN Aluminum nitride rNAl 1.786 1.872 0.086
CH2FI fluoroiodomethane rCI 2.140 2.225 0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
SF Monosulfur monofluoride rSF 1.599 1.684 0.085
KF Potassium Fluoride rKF 2.171 2.256 0.085
Si2H2 disilyne rSiSi 2.215 2.131 -0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
Ne2+ Neon diatomic cation rNeNe 1.765 1.681 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
AlP Aluminum monophosphide rAlP 2.400 2.316 -0.084
BrO Bromine monoxide rOBr 1.718 1.802 0.084
BrO Bromine monoxide rOBr 1.718 1.802 0.084
N2O3 Dinitrogen trioxide rNO 1.202 1.286 0.084
BC boron monocarbide rBC 1.491 1.575 0.084
He2+ helium diatomic cation rHeHe 1.081 1.164 0.084
He2+ helium diatomic cation rHeHe 1.081 1.164 0.084
C4H8O2 Ethyl acetate rCO 1.448 1.531 0.083
MgS magnesium sulfide rMgS 2.143 2.225 0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
HNCS Isothiocyanic acid rCS 1.567 1.648 0.082
ClOOCl Dichlorine dioxide rOO 1.426 1.508 0.082
NO- nitric oxide anion rNO 1.258 1.339 0.081
NO- nitric oxide anion rNO 1.258 1.339 0.081
AlC Aluminum carbide rCAl 1.955 2.036 0.081
HOBr Hypobromous acid rBrO 1.834 1.915 0.081
HOBr Hypobromous acid rBrO 1.834 1.915 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.261 0.081
SiC2 Silicon dicarbide rCSi 1.836 1.916 0.080
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
NaBr Sodium Bromide rNaBr 2.502 2.582 0.080
NSe Nitrogen monoselenide rNSe 1.652 1.731 0.079
CH3NO2 Methane, nitro- rNO 1.224 1.303 0.079
CH3NO2 Methane, nitro- rNO 1.224 1.303 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
NH2SH Thiohydroxylamine rNS 1.705 1.784 0.079
NH2SH Thiohydroxylamine rNS 1.705 1.784 0.079
CS carbon monosulfide rCS 1.535 1.614 0.079
KOH Potassium hydroxide rOH 0.912 0.990 0.078
PF phosphorus monofluoride rFP 1.593 1.671 0.078
SiC silicon monocarbide rCSi 1.722 1.800 0.078
SiC silicon monocarbide rCSi 1.722 1.800 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NF nitrogen fluoride rNF 1.317 1.394 0.077
NF nitrogen fluoride rNF 1.317 1.394 0.077
PF2 Phosphorus difluoride rPF 1.579 1.656 0.077
ZnCN Zinc monocyanide rCZn 1.950 1.873 -0.077
BrF Bromine monofluoride rFBr 1.759 1.835 0.076
BrF Bromine monofluoride rFBr 1.759 1.835 0.076
IF Iodine monofluoride rFI 1.910 1.986 0.076
HO2 Hydroperoxy radical rOO 1.331 1.406 0.075
HO2 Hydroperoxy radical rOO 1.331 1.406 0.075
PF3 Phosphorus trifluoride rFP 1.561 1.636 0.075
SiF+ silicon monofluoride cation rFSi 1.527 1.602 0.075
SiF+ silicon monofluoride cation rFSi 1.527 1.602 0.075
PF phosphorus monofluoride rFP 1.593 1.668 0.075
HNO2 Nitrous acid rNO 1.442 1.517 0.075
CHSNH2 thioformamide rCS 1.626 1.701 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
NHF2 difluoramine rNF 1.400 1.474 0.074
CH3CH2O Ethoxy radical rCO 1.388 1.462 0.074
NO+ nitric oxide cation rNO 1.066 1.140 0.074
NO+ nitric oxide cation rNO 1.066 1.140 0.074
CH3Br methyl bromide rCBr 1.934 2.007 0.073
CH3Br methyl bromide rCBr 1.934 2.007 0.073
HNO3 Nitric acid rNO 1.199 1.272 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
HNO3 Nitric acid rNO 1.199 1.272 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
NaOH sodium hydroxide rNaO 1.950 1.877 -0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
PF5 Phosphorus pentafluoride rPF 1.534 1.607 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
LiBr Lithium Bromide rLiBr 2.170 2.243 0.072
LiBr Lithium Bromide rLiBr 2.170 2.243 0.072
CHBr3 bromoform rCBr 1.924 1.996 0.072
PO Phosphorus monoxide rPO 1.476 1.548 0.072
PO Phosphorus monoxide rPO 1.476 1.548 0.072
SF4 Sulfur tetrafluoride rSF 1.646 1.718 0.072
SF4 Sulfur tetrafluoride rSF 1.646 1.718 0.072
CF3Br Bromotrifluoromethane rCBr 1.923 1.995 0.072
CF3Br Bromotrifluoromethane rCBr 1.923 1.995 0.072
FNO2 Nitryl fluoride rNO 1.180 1.251 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
FNO2 Nitryl fluoride rNF 1.467 1.538 0.071
CH2Br2 dibromomethane rCBr 1.925 1.996 0.071
CH2Br2 dibromomethane rCBr 1.925 1.996 0.071
Si2H6 disilane rSiSi 2.320 2.390 0.070
Si2H6 disilane rSiSi 2.320 2.390 0.070
N2H2 (E)-diazene rNN 1.252 1.322 0.070
N2H2 (E)-diazene rNN 1.252 1.322 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CH3CHS Thioacetaldehyde rCS 1.610 1.679 0.069
CH3CHS Thioacetaldehyde rCS 1.610 1.679 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
HCP Phosphaethyne rCP 1.542 1.611 0.069
CSe Carbon monoselenide rCSe 1.676 1.745 0.069
CSe Carbon monoselenide rCSe 1.676 1.745 0.069
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.917 0.068
CH3PH2 Methyl phosphine rCP 1.858 1.926 0.068
CH2CS Thioketene rCS 1.554 1.622 0.068
CuH Copper monohydride rCuH 1.463 1.395 -0.068
CuH Copper monohydride rCuH 1.463 1.395 -0.068
NF nitrogen fluoride rNF 1.317 1.385 0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
CBr4 Carbon tetrabromide rCBr 1.942 2.009 0.067
CBr4 Carbon tetrabromide rCBr 1.942 2.009 0.067
CH3I methyl iodide rCI 2.136 2.203 0.067
CH3I methyl iodide rCI 2.136 2.203 0.067
C3H2O3 vinylene carbonate rCO 1.364 1.431 0.067
HCCBr bromoacetylene rCBr 1.792 1.858 0.067
FSN Thiazyl fluoride rNS 1.448 1.515 0.067
BeCl beryllium monochloride rBeCl 1.797 1.863 0.066
BeCl beryllium monochloride rBeCl 1.797 1.863 0.066
C2H5N Aziridine rCN 1.475 1.541 0.066
H2CS Thioformaldehyde rCS 1.611 1.677 0.066
H2CS Thioformaldehyde rCS 1.611 1.677 0.066
N2 Nitrogen diatomic rNN 1.213 1.278 0.066
N2 Nitrogen diatomic rNN 1.213 1.278 0.066
Si2H2 disilyne rSiH 1.668 1.734 0.066
CH2I2 Diiodomethane rCI 2.135 2.200 0.065
NH2SH Thiohydroxylamine rNS 1.719 1.784 0.065
NH2SH Thiohydroxylamine rNS 1.719 1.784 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
CH3CSNH2 Ethanethioamide rCS 1.647 1.712 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
OCS Carbonyl sulfide rCS 1.560 1.625 0.065
C2H3Br vinyl bromide rCBr 1.884 1.949 0.065
OCS Carbonyl sulfide rCS 1.560 1.624 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
N2 Nitrogen diatomic rNN 1.213 1.149 -0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.493 0.063
BrNO Nitrosyl bromide rNO 1.146 1.209 0.063
GaF Gallium monofluoride rFGa 1.774 1.711 -0.063
GaF Gallium monofluoride rFGa 1.774 1.711 -0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.470 0.063
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.177 -0.063
C4H8O2 1,3-Dioxane rCO 1.393 1.456 0.063
SCSe Carbon sulfide selenide rCS 1.553 1.615 0.062
BClF2 Chlorodifluoroborane rBCl 1.728 1.790 0.062
ICN Cyanogen iodide rCI 1.992 2.054 0.062
ZnS Zinc sulfide rSZn 2.046 2.108 0.062
SiH2F2 difluorosilane rSiF 1.576 1.638 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
CHFClBr fluorochlorobromomethane rCBr 1.928 1.990 0.062
CHFClBr fluorochlorobromomethane rCBr 1.928 1.990 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
AlS Aluminum sulfide rAlS 2.029 2.091 0.062
SiH3F monofluorosilane rSiF 1.595 1.656 0.061
SiH3F monofluorosilane rSiF 1.595 1.656 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
C2H5Br Ethyl bromide rCBr 1.950 2.011 0.061
C2H5Br Ethyl bromide rCBr 1.950 2.011 0.061
CH2CHCH2F Allyl Fluoride rCF 1.370 1.431 0.061
CH2CHCH2F Allyl Fluoride rCF 1.370 1.431 0.061
N2O3 Dinitrogen trioxide rNO 1.217 1.278 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.929 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
C2H5I Ethyl iodide rCI 2.151 2.211 0.060
CH3SiH3 methyl silane rSiC 1.869 1.929 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
CH3NO nitrosomethane rCN 1.482 1.541 0.059
CS2 Carbon disulfide rCS 1.554 1.613 0.059
CS2 Carbon disulfide rCS 1.554 1.612 0.058
MgO magnesium oxide rMgO 1.749 1.691 -0.058
BrCN Cyanogen bromide rCBr 1.789 1.847 0.058
BrCN Cyanogen bromide rCBr 1.789 1.847 0.058
NH2F monofluoroamine rNF 1.433 1.491 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 1.990 0.058
SiHF3 trifluorosilane rSiF 1.563 1.620 0.057
C3F8 perfluoropropane rCF 1.330 1.387 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
B4H10 Tetraborane(10) rHB 1.315 1.258 -0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.057
HOF Hypofluorous acid rFO 1.442 1.499 0.057
FCO Carbonyl fluoride rCF 1.326 1.383 0.057
HOF Hypofluorous acid rFO 1.442 1.499 0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.056
NaH sodium hydride rNaH 1.887 1.943 0.056
NaH sodium hydride rNaH 1.887 1.943 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
AlP Aluminum monophosphide rAlP 2.260 2.316 0.056
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
CH2BrCl Methane, bromochloro- rCBr 1.928 1.983 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
Si(CH3)4 tetramethylsilane rSiC 1.875 1.930 0.055
NeH+ neon hydrogen cation rNeH 0.991 1.046 0.055
CH3OCHO methyl formate rCO 1.437 1.492 0.055
C4H4O Furan rCO 1.362 1.417 0.055
CHOOCHO diformyl ether rCO 1.364 1.419 0.055
HCO Formyl radical rCH 1.080 1.134 0.054
ClNO Nitrosyl chloride rNO 1.139 1.193 0.054
SiF silicon monofluoride rSiF 1.604 1.659 0.054
SiF silicon monofluoride rSiF 1.604 1.659 0.054
CF Fluoromethylidyne rCF 1.276 1.330 0.054
CF Fluoromethylidyne rCF 1.276 1.330 0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
C4H4Se selenophene rCSe 1.855 1.908 0.053
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
CH3O Methoxy radical rCO 1.405 1.458 0.053
PF5 Phosphorus pentafluoride rFP 1.577 1.630 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
HCF Fluoromethylene rCF 1.305 1.358 0.053
GeO Germanium monoxide rOGe 1.625 1.677 0.052
GeO Germanium monoxide rOGe 1.625 1.677 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
CH3COF Acetyl fluoride rCF 1.348 1.400 0.052
BeS beryllium sulfide rBeS 1.742 1.794 0.052
TiCl4 Titanium tetrachloride rTiCl 2.170 2.222 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
CH3OC2H5 Ethane, methoxy- rCO 1.415 1.467 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
CH3CH2SH ethanethiol rSH 1.322 1.374 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.457 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
TeO2 Tellurium Dioxide rOTe 1.830 1.881 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 0.051
CH2PH Phosphaethene rCP 1.673 1.724 0.051
CH2PH Phosphaethene rCP 1.673 1.724 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.395 0.050
CH3OCHO methyl formate rCO 1.334 1.384 0.050
B4H10 Tetraborane(10) rHB 1.484 1.434 -0.050
818 molecules.