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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 HF/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.300 -107.200
Li2 Lithium diatomic rLiLi 2.673 7.007 4.334
HClO4 perchloric acid rHO 0.980 3.168 2.188
Be2 Beryllium diatomic rBeBe 2.460 4.619 2.159
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.461 1.929
H2SO4 Sulfuric acid rOH 0.970 2.829 1.859
C5H11N Piperidine rNH 1.015 2.778 1.763
C4H8S Thiophene, tetrahydro- rCC 1.532 3.292 1.760
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.506 1.391
C5H11N Piperidine rCN 1.472 2.842 1.370
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
FO2 Dioxygen monofluoride rFO 1.649 2.975 1.326
FO2 Dioxygen monofluoride rFO 1.649 2.975 1.326
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.407 1.290
C5H11N Piperidine rCC 1.531 2.550 1.019
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
CH3CH2SH ethanethiol rCH 1.095 1.929 0.834
Ar2 Argon dimer rArAr 3.758 4.527 0.769
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
ONNO NO dimer rNN 2.236 1.508 -0.728
ONNO NO dimer rNN 2.236 1.508 -0.728
ONNO NO dimer rNN 2.236 1.508 -0.728
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.169 0.723
C4H8S Thiophene, tetrahydro- rCH 1.117 1.831 0.714
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.171 0.679
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.081 -0.459
CH3CH2SH ethanethiol rCH 1.089 1.546 0.457
CH3CH2SH ethanethiol rCH 1.092 1.546 0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.084 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.464 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.081 -0.415
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
NH3NH3 Ammonia Dimer rCC 1.394 0.992 -0.402
CH3CH2SH ethanethiol rCC 1.528 1.929 0.401
NH3NH3 Ammonia Dimer rCC 1.389 0.997 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
C5H11N Piperidine rCH 1.105 1.494 0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
GaP Gallium monophosphide rPGa 2.450 2.128 -0.322
GaP Gallium monophosphide rPGa 2.450 2.128 -0.322
GaP Gallium monophosphide rPGa 2.450 2.128 -0.322
GaP Gallium monophosphide rPGa 2.450 2.128 -0.322
C4H8S Thiophene, tetrahydro- rCS 1.835 2.154 0.319
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
K2 Potassium dimer rKK 3.905 4.204 0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH3CH2SH ethanethiol rCS 1.820 1.546 -0.274
B2 Boron diatomic rBB 1.590 1.341 -0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
LiK Lithium Potassium rLiK 3.270 3.507 0.237
HClO4 perchloric acid rOCl 1.641 1.407 -0.234
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.033 0.209
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
HClO4 perchloric acid rOCl 1.414 1.600 0.186
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
C4H4N2O2 Uracil rHN 0.836 0.995 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
CaCl calcium monochloride rClCa 2.437 2.583 0.146
C4H4N2O2 Uracil rHC 0.931 1.070 0.139
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
B2 Boron diatomic rBB 1.590 1.459 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
VO Vanadium monoxide rVO 1.589 1.719 0.130
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
C3H3NO Oxazole rCN 1.395 1.268 -0.127
P2+ phosphorus dimer cation rPP 1.986 1.859 -0.127
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.123
GaP Gallium monophosphide rPGa 2.250 2.128 -0.122
GaP Gallium monophosphide rPGa 2.250 2.128 -0.122
GaP Gallium monophosphide rPGa 2.250 2.128 -0.122
GaP Gallium monophosphide rPGa 2.250 2.128 -0.122
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
C4H4N2O2 Uracil rHN 0.877 0.999 0.122
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
C4H4N2O2 Uracil rHC 0.957 1.073 0.116
C12H8 biphenylene rCC 1.524 1.410 -0.114
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
GaP Gallium monophosphide rPGa 2.240 2.128 -0.112
GaP Gallium monophosphide rPGa 2.240 2.128 -0.112
GaP Gallium monophosphide rPGa 2.240 2.128 -0.112
GaP Gallium monophosphide rPGa 2.240 2.128 -0.112
C12H8 biphenylene rCC 1.524 1.414 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
SiP Silicon monophosphide rSiP 2.078 1.968 -0.110
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
KCl Potassium Chloride rKCl 2.667 2.771 0.104
KCl Potassium Chloride rKCl 2.667 2.771 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
NaK Sodium Potassium rNaK 3.589 3.688 0.099
SiC silicon monocarbide rCSi 1.722 1.624 -0.098
SiC silicon monocarbide rCSi 1.722 1.624 -0.098
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
ClF3 Chlorine trifluoride rFCl 1.597 1.691 0.094
ClF3 Chlorine trifluoride rFCl 1.597 1.691 0.094
C5H8O Cyclopentanone rCH 1.095 1.189 0.094
CaOH Calcium monohydroxide rOCa 1.976 2.070 0.094
F2+ flourine diatomic cation rFF 1.322 1.232 -0.090
F2+ flourine diatomic cation rFF 1.322 1.232 -0.090
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
LiO lithium oxide rLiO 1.688 1.605 -0.083
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
TiH Titanium monohydride rHTi 1.785 1.866 0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
KH Potassium hydride rHK 2.243 2.322 0.080
KH Potassium hydride rHK 2.243 2.322 0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.323 -0.077
BrF3 Bromine trifluoride rFBr 1.721 1.797 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
O3 Ozone rOO 1.278 1.204 -0.074
O3 Ozone rOO 1.278 1.204 -0.074
O3 Ozone rOO 1.278 1.204 -0.074
TiCl Titanium Monochloride rClTi 2.265 2.338 0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
KBr Potassium Bromide rKBr 2.821 2.894 0.073
KBr Potassium Bromide rKBr 2.821 2.894 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
HNO3 Nitric acid rNO 1.406 1.334 -0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.896 0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.071
BO2 Boron dioxide rBO 1.265 1.194 -0.071
CH3NO3 Methyl nitrate rNO 1.402 1.331 -0.071
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
C3H7SH 1-Propanethiol rCS 1.820 1.753 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
CaF Calcium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
SiP Silicon monophosphide rSiP 2.078 2.139 0.062
HOF Hypofluorous acid rFO 1.442 1.380 -0.062
CH3CH2SH ethanethiol rSH 1.322 1.383 0.061
CH3CH2SH ethanethiol rSH 1.322 1.383 0.061
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
GaO Gallium monoxide rOGa 1.743 1.802 0.059
HNO Nitrosyl hydride rNH 1.090 1.032 -0.059
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
C3H8O2 1,3-Propanediol rCH 1.140 1.083 -0.057
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.348 -0.057
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
H2O3 Hydrogen trioxide rOO 1.428 1.373 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
C6H6 Fulvene rCH 1.130 1.076 -0.054
C6H6 Fulvene rCH 1.130 1.076 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
As2 Arsenic diatomic rAsAs 2.103 2.049 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
ScF Scandium monofluoride rFSc 1.788 1.841 0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
BH Boron monohydride rBH 1.232 1.180 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
C4H4N2O2 Uracil rCO 1.245 1.193 -0.052
HPO HPO rPO 1.512 1.461 -0.051
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
335 molecules.