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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
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
C2H4O3 trioxolane124 rCN 1.303 2.279 0.976
C4H6 1-Methylcyclopropene rCC 1.476 2.285 0.809
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
S4 Sulfur tetramer rSS 2.155 2.871 0.716
HSSSH trisulfane rHS 1.344 2.056 0.713
HSSSH trisulfane rHS 1.344 2.056 0.713
HSSSH trisulfane rHS 1.344 2.055 0.712
HSSSH trisulfane rHS 1.344 2.055 0.712
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
S4 Sulfur tetramer rSS 2.155 2.807 0.652
S4 Sulfur tetramer rSS 2.155 2.806 0.651
C4H6 1-Methylcyclopropene rCH 1.070 1.549 0.479
CH3CH2SH ethanethiol rCH 1.089 1.548 0.459
CH3CH2SH ethanethiol rCH 1.089 1.545 0.456
CH3CH2SH ethanethiol rCH 1.092 1.548 0.456
CH3CH2SH ethanethiol rCH 1.092 1.545 0.453
CH3SO2NH2 methanesulfonamide rCN 1.207 1.649 0.443
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
Be2 Beryllium diatomic rBeBe 2.460 2.042 -0.418
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
CH2CHCH2F Allyl Fluoride rHC 1.130 1.514 0.384
CH2CHCH2F Allyl Fluoride rHC 1.130 1.511 0.381
C4H10O Methyl propyl ether rCH 1.099 1.467 0.368
C3H3NO Isoxazole rCH 1.075 1.435 0.360
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
C2H2+ acetylene cation rCH 1.077 1.361 0.285
O2 Oxygen diatomic rOO 1.208 1.487 0.279
CH3CH2SH ethanethiol rCS 1.820 1.545 -0.275
CH3CH2SH ethanethiol rCS 1.820 1.548 -0.272
F2+ flourine diatomic cation rFF 1.322 1.592 0.270
F2+ flourine diatomic cation rFF 1.322 1.592 0.270
CaS Calcium sulfide rSCa 2.318 2.578 0.260
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.443 -0.258
Al2 Aluminum diatomic rAlAl 2.701 2.443 -0.258
C4H6 1-Methylcyclopropene rCC 1.300 1.553 0.253
K2 Potassium diatomic rKK 3.905 4.156 0.251
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
Al2 Aluminum diatomic rAlAl 2.701 2.949 0.248
Si2H2 disilyne rSiSi 2.215 1.978 -0.237
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
S4 Sulfur tetramer rSS 1.898 2.126 0.228
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.400 2.181 -0.219
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
LiK Lithium Potassium rLiK 3.270 3.484 0.214
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.253 0.213
Si2H2 disilyne rSiH 1.668 1.462 -0.206
Ar2+ Argon diatomic cation rArAr 2.320 2.519 0.199
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
CaO Calcium monoxide rOCa 1.822 2.018 0.196
CaO Calcium monoxide rOCa 1.822 2.018 0.196
B2 Boron diatomic rBB 1.590 1.396 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CaCl calcium monochloride rClCa 2.437 2.629 0.193
CaH Calcium monohydride rCaH 2.003 2.190 0.187
CaH Calcium monohydride rCaH 2.003 2.190 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2 Oxygen diatomic rOO 1.208 1.392 0.184
Si2H2 disilyne rSiH 1.668 1.486 -0.182
N2 Nitrogen diatomic rNN 1.098 1.278 0.181
N2 Nitrogen diatomic rNN 1.098 1.278 0.181
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
ONNO NO dimer rNN 2.236 2.062 -0.174
FO Oxygen monofluoride rFO 1.354 1.526 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.071 -0.169
Mg2 Magnesium diatomic rMgMg 3.891 3.722 -0.169
Ar2 Argon diatomic rArAr 3.758 3.924 0.166
S3 Sulfur trimer rSS 1.917 2.080 0.163
CaC Calcium monocarbide rCCa 2.302 2.460 0.159
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.514 0.155
ClNO Nitrosyl chloride rNCl 1.975 2.128 0.153
C5H6 Propellane rCC 1.596 1.728 0.132
Si2H2 disilyne rSiSi 2.215 2.086 -0.129
AlN Aluminum nitride rNAl 1.786 1.657 -0.129
AsN Arsenic mononitride rNAs 1.618 1.745 0.127
SeO Selenium monoxide rSeO 1.639 1.766 0.126
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
KH Potassium hydride rKH 2.243 2.364 0.121
KH Potassium hydride rKH 2.243 2.364 0.121
CH2N2 diazirine rNN 1.228 1.349 0.121
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
NaLi lithium sodium rLiNa 2.889 3.008 0.119
NaLi lithium sodium rLiNa 2.889 3.008 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
KCl Potassium Chloride rKCl 2.667 2.783 0.116
ClOOCl Dichlorine dioxide rOO 1.426 1.542 0.116
Si2H2 disilyne rSiSi 2.215 2.103 -0.113
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
O3 Ozone rOO 1.278 1.389 0.111
CuCl Copper monochloride rCuCl 2.051 1.943 -0.109
NO- nitric oxide anion rNO 1.258 1.366 0.108
CH3NO nitrosomethane rNO 1.211 1.318 0.107
C2H2N2O Furazan rNO 1.373 1.480 0.107
CH3OCl methyl hypochlorite rCO 1.389 1.496 0.107
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
CrH Chromium hydride rHCr 1.655 1.761 0.106
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
BC boron monocarbide rBC 1.491 1.390 -0.101
S2N2 Disulfur dinitride rNS 1.642 1.742 0.100
CH2N2 diazirine rCN 1.482 1.582 0.100
SiP Silicon monophosphide rSiP 2.078 1.979 -0.098
H2O3 Hydrogen trioxide rOO 1.428 1.526 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
CH3CHNOH Acetaldoxime rNO 1.408 1.506 0.098
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
TiH Titanium monohydride rHTi 1.785 1.881 0.097
CFCl chlorofluoromethylene rCCl 1.714 1.811 0.097
CH3OCl methyl hypochlorite rOCl 1.674 1.769 0.095
VO Vanadium monoxide rVO 1.589 1.494 -0.095
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
NaF sodium fluoride rNaF 1.926 1.831 -0.095
CH2NOH formaldoxime rNO 1.408 1.502 0.094
SiP Silicon monophosphide rSiP 2.078 1.983 -0.094
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.500 0.093
NCl nitrogen monochloride rNCl 1.611 1.704 0.093
NCl nitrogen monochloride rNCl 1.611 1.704 0.093
CH2O2 Dioxirane rCO 1.388 1.481 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
ONNO NO dimer rNO 1.161 1.252 0.091
NCl3 nitrogen trichloride rNCl 1.754 1.844 0.091
NCl3 nitrogen trichloride rNCl 1.754 1.844 0.091
C2H2+ acetylene cation rCC 1.253 1.343 0.090
N2O Nitrous oxide rNN 1.128 1.216 0.088
N2O Nitrous oxide rNN 1.128 1.216 0.088
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ZnS Zinc sulfide rSZn 2.046 1.960 -0.086
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
OH- hydroxide anion rOH 0.964 1.049 0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
Ne2+ Neon diatomic cation rNeNe 1.765 1.681 -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
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
NO- nitric oxide anion rNO 1.258 1.339 0.081
NO- nitric oxide anion rNO 1.258 1.339 0.081
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
KOH Potassium hydroxide rOH 0.912 0.992 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.303 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
NaK Sodium Potassium rNaK 3.589 3.668 0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.181 -0.079
NBr nitrogen monobromide rNBr 1.765 1.843 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.680 0.077
ZnCN Zinc monocyanide rCZn 1.950 1.873 -0.077
ClOOCl Dichlorine dioxide rOCl 1.704 1.781 0.076
HO2 Hydroperoxy radical rOO 1.331 1.406 0.075
CaOH Calcium monohydroxide rOCa 1.976 2.051 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
HNO3 Nitric acid rNO 1.199 1.272 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
FNO2 Nitryl fluoride rNO 1.180 1.251 0.071
CaF Calcium monofluoride rFCa 1.967 2.038 0.071
FNO2 Nitryl fluoride rNF 1.467 1.538 0.071
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
N2H2 (E)-diazene rNN 1.252 1.322 0.070
N2H2 (E)-diazene rNN 1.252 1.322 0.070
SO+ sulfur monoxide cation rOS 1.424 1.494 0.070
SO+ sulfur monoxide cation rOS 1.424 1.494 0.070
OClO Chlorine dioxide rClO 1.470 1.540 0.070
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
CH2FI fluoroiodomethane rCI 2.140 2.208 0.069
HOCl hypochlorous acid rClO 1.697 1.766 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
BrO Bromine monoxide rOBr 1.718 1.786 0.068
BrO Bromine monoxide rOBr 1.718 1.786 0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
SeO2 Selenium dioxide rSeO 1.607 1.675 0.068
SeO2 Selenium dioxide rSeO 1.607 1.675 0.068
SOCl2 thionyl chloride rSCl 2.076 2.144 0.068
LiCl lithium chloride rLiCl 2.021 2.088 0.067
C3H2O3 vinylene carbonate rCO 1.364 1.431 0.067
GeO Germanium monoxide rOGe 1.625 1.691 0.066
GeO Germanium monoxide rOGe 1.625 1.691 0.066
N2 Nitrogen diatomic rNN 1.213 1.278 0.066
N2 Nitrogen diatomic rNN 1.213 1.278 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
LiS Lithium monosulfide rLiS 2.150 2.215 0.065
ClO Monochlorine monoxide rClO 1.596 1.661 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
CH2CHCH2F Allyl Fluoride rCF 1.370 1.435 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.204 0.064
SSO Disulfur monoxide rSO 1.456 1.520 0.064
LiI Lithium Iodide rLiI 2.392 2.456 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
PO- phosphorus monoxide anion rOP 1.540 1.603 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
CH3OC2H5 Ethane, methoxy- rCO 1.407 1.470 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
C4H8O2 1,3-Dioxane rCO 1.393 1.456 0.063
CH3I methyl iodide rCI 2.136 2.198 0.062
CH3I methyl iodide rCI 2.136 2.198 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
ClF Chlorine monofluoride rFCl 1.628 1.690 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
HN3 hydrogen azide rNH 0.975 1.036 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
PN Phosphorus mononitride rPN 1.491 1.551 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
CH2ClI chloroiodomethane rCI 2.137 2.196 0.059
CH3NO nitrosomethane rCN 1.482 1.541 0.059
NH2F monofluoroamine rNF 1.433 1.491 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
LiH Lithium Hydride rLiH 1.595 1.652 0.057
C3F8 perfluoropropane rCF 1.330 1.387 0.057
B4H10 Tetraborane(10) rHB 1.315 1.258 -0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 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
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
HOI Hypoiodous acid rOI 1.994 2.051 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
NHCl2 dichloroamine rNCl 1.760 1.816 0.056
CI4 tetraiodomethane rCI 2.157 2.212 0.055
BrNO Nitrosyl bromide rNO 1.146 1.201 0.055
CH3OCH3 Dimethyl ether rCO 1.411 1.466 0.055
CH2I2 Diiodomethane rCI 2.135 2.190 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
NeH+ neon hydrogen cation rNeH 0.991 1.046 0.055
C4H4O Furan rCO 1.362 1.417 0.055
CHOOCHO diformyl ether rCO 1.364 1.419 0.055
CF Fluoromethylidyne rCF 1.276 1.331 0.054
HCO Formyl radical rCH 1.080 1.134 0.054
KBr Potassium Bromide rKBr 2.821 2.875 0.054
CCl2 dichloromethylene rCCl 1.711 1.765 0.054
MgF2 Magnesium fluoride rFMg 1.770 1.716 -0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.054
NSe Nitrogen monoselenide rNSe 1.652 1.706 0.054
As2 Arsenic diatomic rAsAs 2.103 2.156 0.054
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CH2CHCH2F Allyl Fluoride rCF 1.382 1.435 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
ClNO Nitrosyl chloride rNO 1.139 1.192 0.053
ICl Iodine monochloride rClI 2.321 2.373 0.052
NaO sodium monoxide rONa 2.052 1.999 -0.052
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.831 0.052
NCl nitrogen monochloride rNCl 1.611 1.663 0.052
CBr Carbon monobromide rCBr 1.821 1.873 0.052
ICN Cyanogen iodide rCI 1.992 2.044 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
CH3OC2H5 Ethane, methoxy- rCO 1.415 1.467 0.052
TiCl Titanium Monochloride rClTi 2.265 2.316 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
TeO Tellurium monoxide rOTe 1.825 1.876 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.457 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
BrF3 Bromine trifluoride rFBr 1.721 1.772 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
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.395 0.050
B4H10 Tetraborane(10) rHB 1.484 1.434 -0.050
373 molecules.