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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 G2

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SSCH3 Disulfide, dimethyl rCH 1.097 4.688 3.591
CH3CH2CHO Propanal rCH 1.105 3.823 2.718
CH3ONO Methyl nitrite rNO 1.398 3.633 2.235
Be2 Beryllium diatomic rBeBe 2.460 4.616 2.156
CH3CH2CHO Propanal rCH 1.115 2.803 1.688
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
CH3CH2CHO Propanal rCH 1.096 2.505 1.409
CH3CH2CHO Propanal rCH 1.103 2.505 1.402
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
CH3CH2NH2 Ethylamine rCH 1.107 2.471 1.364
C5H10S 2H-Thiopyran, tetrahydro- rCC 1.528 2.782 1.254
CH3ONO Methyl nitrite rCH 1.102 2.274 1.172
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.822 1.011
CH3SSCH3 Disulfide, dimethyl rSS 2.038 1.080 -0.958
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
VO Vanadium monoxide rVO 1.589 0.795 -0.795
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.083 -0.727
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
CH3ONO Methyl nitrite rNO 1.182 1.768 0.586
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.081 -0.459
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 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.081 -0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
NH3NH3 Ammonia Dimer rCC 1.394 0.997 -0.397
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
CH3CH2NH2 Ethylamine rCN 1.475 1.086 -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 1.004 -0.385
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.510 0.285
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
C4H8O2 Ethyl acetate rCO 1.203 1.486 0.283
CH3ONO Methyl nitrite rCO 1.437 1.156 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
K2 Potassium dimer rKK 3.905 4.163 0.258
CH3ONO Methyl nitrite rCH 1.090 1.339 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
B2 Boron diatomic rBB 1.590 1.342 -0.248
CH3CH2CHO Propanal rCC 1.509 1.747 0.238
CH3CH2CHO Propanal rCC 1.523 1.759 0.236
CH3CH2NH2 Ethylamine rCC 1.531 1.764 0.233
Be2 Beryllium diatomic rBeBe 2.460 2.241 -0.219
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Be2 Beryllium diatomic rBeBe 2.460 2.656 0.196
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
LiK Lithium Potassium rLiK 3.270 3.428 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
CaCl calcium monochloride rClCa 2.437 2.583 0.146
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
C3H3NO Oxazole rCN 1.395 1.265 -0.130
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
CH3CH2CHO Propanal rCO 1.210 1.083 -0.127
PCl5 Phosphorus pentachloride rPCl 2.020 2.146 0.126
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
B2 Boron diatomic rBB 1.590 1.476 -0.114
C12H8 biphenylene rCC 1.524 1.410 -0.114
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
SiP Silicon monophosphide rSiP 2.078 1.968 -0.110
Ne2 Neon dimer rNeNe 3.100 2.992 -0.108
KCl Potassium Chloride rKCl 2.667 2.771 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
PCl5 Phosphorus pentachloride rPCl 2.124 2.026 -0.098
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
Li2 Lithium diatomic rLiLi 2.673 2.767 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
AsN Arsenic mononitride rNAs 1.618 1.531 -0.087
C2H2O4 Oxalic Acid rCC 1.544 1.458 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.083
LiO lithium oxide rLiO 1.688 1.605 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.760 -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
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
As2 Arsenic diatomic rAsAs 2.103 2.026 -0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
KBr Potassium Bromide rKBr 2.821 2.895 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
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
HNO3 Nitric acid rNO 1.406 1.334 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.694 -0.071
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
B2 Boron diatomic rBB 1.590 1.658 0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
CO Carbon monoxide rCO 1.128 1.196 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 1.376 -0.067
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
BC boron monocarbide rBC 1.491 1.425 -0.066
CaF Calcium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
ClOOCl Dichlorine dioxide rOO 1.426 1.363 -0.062
NaK Sodium Potassium rNaK 3.589 3.650 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
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
GaO Gallium monoxide rOGa 1.743 1.801 0.058
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -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 1.075 -0.055
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
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
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
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
Ar2 Argon dimer rArAr 3.758 3.809 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
H2O3 Hydrogen trioxide rOO 1.428 1.378 -0.050
171 molecules.