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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/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.334 -107.166
C5H6 1,3-Cyclopentadiene rCC 1.340 3.382 2.042
Be2 Beryllium diatomic rBeBe 2.460 4.285 1.825
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.514 0.554
Mg2 Magnesium diatomic rMgMg 3.891 4.440 0.550
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.548 0.457
CH3CH2SH ethanethiol rCH 1.089 1.544 0.455
CH3CH2SH ethanethiol rCH 1.089 1.544 0.455
CH3CH2SH ethanethiol rCH 1.092 1.544 0.452
CH3CH2SH ethanethiol rCH 1.092 1.544 0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.562 0.448
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.538 0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.520 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
C5H6 1,3-Cyclopentadiene rCC 1.460 1.094 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.430 0.343
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 1,3-Dioxane rCH 1.095 1.422 0.327
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
C4H8O2 Ethyl acetate rCO 1.203 1.527 0.324
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.541 0.316
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
CH3CH2SH ethanethiol rCS 1.820 1.544 -0.276
CH3CH2SH ethanethiol rCS 1.820 1.544 -0.276
Li2 Lithium diatomic rLiLi 2.673 2.938 0.265
Li2 Lithium diatomic rLiLi 2.673 2.937 0.264
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.536 -0.260
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.538 -0.258
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
NO3 Nitrogen trioxide rNO 1.238 1.405 0.167
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
C5H6 1,3-Cyclopentadiene rCC 1.540 1.383 -0.157
FO Oxygen monofluoride rFO 1.354 1.508 0.154
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
NaLi lithium sodium rLiNa 2.889 3.037 0.148
ClFO3 Perchloryl fluoride rFCl 1.598 1.745 0.147
B2 Boron diatomic rBB 1.590 1.446 -0.144
C5H8O Cyclopentanone rCH 1.095 1.238 0.143
AlN Aluminum nitride rNAl 1.786 1.647 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
LiF lithium fluoride rLiF 1.564 1.701 0.137
LiF lithium fluoride rLiF 1.564 1.701 0.137
Si2 Silicon diatomic rSiSi 2.246 2.113 -0.133
LiO lithium oxide rLiO 1.688 1.816 0.128
LiO lithium oxide rLiO 1.688 1.816 0.128
C2 Carbon diatomic rCC 1.243 1.361 0.119
C2 Carbon diatomic rCC 1.243 1.361 0.119
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.720 0.117
CH3CH2O Ethoxy radical rCC 1.521 1.406 -0.115
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
C12H8 biphenylene rCC 1.432 1.527 0.095
C12H8 biphenylene rCC 1.432 1.527 0.095
HClO4 perchloric acid rOCl 1.641 1.736 0.095
CHCCH2CH3 1-Butyne rCC 1.457 1.550 0.093
BC boron monocarbide rBC 1.491 1.400 -0.091
C2F2 difluoroacetylene rCC 1.187 1.277 0.090
NaCl Sodium Chloride rNaCl 2.361 2.449 0.089
NaCl Sodium Chloride rNaCl 2.361 2.449 0.089
LiCl lithium chloride rLiCl 2.021 2.108 0.087
LiCl lithium chloride rLiCl 2.021 2.108 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
B2 Boron diatomic rBB 1.590 1.676 0.086
O2 Oxygen diatomic rOO 1.208 1.293 0.085
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
C12H8 biphenylene rCC 1.524 1.443 -0.081
C12H8 biphenylene rCC 1.524 1.444 -0.080
P2 Phosphorus diatomic rPP 1.893 1.973 0.079
P2 Phosphorus diatomic rPP 1.893 1.973 0.079
C4N2 2-Butynedinitrile rCC 1.190 1.269 0.079
C3H3NO Oxazole rCN 1.395 1.317 -0.078
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.791 0.078
NaS Sodium sulfide rNaS 2.489 2.567 0.078
SO2F2 Sulfuryl fluoride rFS 1.530 1.606 0.076
NaF sodium fluoride rNaF 1.926 1.999 0.073
NaF sodium fluoride rNaF 1.926 1.999 0.073
F2+ flourine diatomic cation rFF 1.322 1.394 0.072
F2SO Thionyl Fluoride rFS 1.585 1.658 0.072
N2O Nitrous oxide rNN 1.128 1.200 0.072
N2O Nitrous oxide rNN 1.128 1.200 0.072
HClO4 perchloric acid rOCl 1.404 1.475 0.071
OClO Chlorine dioxide rClO 1.470 1.540 0.071
OClO Chlorine dioxide rClO 1.470 1.540 0.071
H2SO4 Sulfuric acid rSO 1.574 1.644 0.070
C4N2 2-Butynedinitrile rCN 1.140 1.209 0.069
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
LiOH lithium hydroxide rLiO 1.582 1.650 0.068
MgF Magnesium monofluoride rMgF 1.750 1.818 0.068
LiS Lithium monosulfide rLiS 2.150 2.217 0.067
SiP Silicon monophosphide rSiP 2.078 2.145 0.067
ClFO3 Perchloryl fluoride rClO 1.400 1.467 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.066
SO+ sulfur monoxide cation rOS 1.424 1.489 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
SSO Disulfur monoxide rSO 1.456 1.520 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
SO Sulfur monoxide rOS 1.500 1.563 0.063
SO Sulfur monoxide rOS 1.500 1.563 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.602 0.063
S2+ sulfur dimer cation rSS 1.825 1.887 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
NO+ nitric oxide cation rNO 1.066 1.127 0.062
PF phosphorus monofluoride rFP 1.593 1.654 0.062
C4H6 1-Methylcyclopropene rCC 1.476 1.537 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
CH3OCl methyl hypochlorite rCO 1.389 1.449 0.060
C2- carbon diatomic anion rCC 1.268 1.328 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
C4H2 Diacetylene rCC 1.205 1.264 0.059
C4H2 Diacetylene rCC 1.205 1.264 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
P2+ phosphorus dimer cation rPP 1.986 2.044 0.058
CH3OCl methyl hypochlorite rOCl 1.674 1.732 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
Li2O dilithium oxide rLiO 1.606 1.663 0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 0.057
FNO3 Fluorine nitrate rNO 1.507 1.564 0.057
PO- phosphorus monoxide anion rOP 1.540 1.597 0.057
O2 Oxygen diatomic rOO 1.208 1.264 0.056
O2 Oxygen diatomic rOO 1.208 1.264 0.056
HCCCN Cyanoacetylene rCC 1.206 1.262 0.056
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.207 1.263 0.056
PS phosphorus sulfide rPS 1.900 1.845 -0.055
PS phosphorus sulfide rPS 1.900 1.845 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
SO3 Sulfur trioxide rSO 1.418 1.473 0.055
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.651 0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
F3PO Phosphoryl fluoride rFP 1.524 1.578 0.054
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCC 1.317 1.372 0.054
N2O4 Dinitrogen tetroxide rNN 1.782 1.836 0.054
C2H2 Acetylene rCC 1.203 1.257 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
HCCCl Chloroacetylene rCC 1.203 1.257 0.054
SF2 sulfur difluoride rSF 1.587 1.641 0.054
C6H5CCH phenylacetylene rCC 1.208 1.262 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
PF+ phosphorus monofluoride cation rFP 1.500 1.553 0.053
CH3CCH propyne rCC 1.207 1.260 0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.664 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.222 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
FNO2 Nitryl fluoride rNF 1.467 1.519 0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
PF phosphorus monofluoride rFP 1.593 1.644 0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.356 0.051
HCCF Fluoroacetylene rCC 1.198 1.249 0.051
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
SiF3 Silicon trifluoride radical rFSi 1.565 1.616 0.051
HClO4 perchloric acid rOCl 1.414 1.464 0.050
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
HN3 hydrogen azide rNN 1.133 1.183 0.050
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
C5H6 Cyclopropylacetylene rCC 1.211 1.261 0.050
C3O2 Carbon suboxide rCO 1.146 1.196 0.050
203 molecules.