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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-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.331 -107.169
C5H6 1,3-Cyclopentadiene rCC 1.340 3.353 2.013
H2ONH3 Water Ammonia Dimer rNH 2.983 1.973 -1.010
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
Be2 Beryllium diatomic rBeBe 2.460 2.955 0.495
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH2SH ethanethiol rCH 1.089 1.535 0.446
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.535 0.443
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.539 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
Mg2 Magnesium diatomic rMgMg 3.891 4.294 0.404
Mg2 Magnesium diatomic rMgMg 3.891 4.294 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.512 0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
C5H6 1,3-Cyclopentadiene rCC 1.460 1.087 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.429 0.342
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
C3H3NO Oxazole rCH 1.075 1.399 0.324
C4H8O2 Ethyl acetate rCO 1.203 1.518 0.315
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
CH3CH2SH ethanethiol rCS 1.820 1.535 -0.285
Al2 Aluminum diatomic rAlAl 2.701 2.985 0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
B2 Boron diatomic rBB 1.590 1.392 -0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
C5H6 1,3-Cyclopentadiene rCC 1.540 1.365 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
NO3 Nitrogen trioxide rNO 1.238 1.402 0.164
FO Oxygen monofluoride rFO 1.354 1.509 0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
Si2 Silicon diatomic rSiSi 2.246 2.095 -0.151
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlN Aluminum nitride rNAl 1.786 1.645 -0.141
C5H8O Cyclopentanone rCH 1.095 1.231 0.136
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.723 0.120
CH3CH2O Ethoxy radical rCC 1.521 1.403 -0.118
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
BC boron monocarbide rBC 1.491 1.390 -0.101
C12H8 biphenylene rCC 1.524 1.431 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C2 Carbon diatomic rCC 1.243 1.335 0.092
C2 Carbon diatomic rCC 1.243 1.335 0.092
HClO4 perchloric acid rOCl 1.641 1.731 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
C12H8 biphenylene rCC 1.432 1.518 0.086
C12H8 biphenylene rCC 1.432 1.518 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
NaLi lithium sodium rLiNa 2.889 2.974 0.085
C3H3NO Oxazole rCN 1.395 1.311 -0.084
O2 Oxygen diatomic rOO 1.208 1.289 0.082
SO Sulfur monoxide rSO 1.481 1.562 0.081
SO Sulfur monoxide rSO 1.481 1.562 0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.792 0.079
CH3ONO Methyl nitrite rNO 1.398 1.475 0.077
SO2F2 Sulfuryl fluoride rFS 1.530 1.604 0.074
CH3ONO Methyl nitrite rCO 1.437 1.511 0.074
F2SO Thionyl Fluoride rFS 1.585 1.657 0.071
F2+ flourine diatomic cation rFF 1.322 1.393 0.071
HClO4 perchloric acid rOCl 1.404 1.473 0.069
P2 Phosphorus diatomic rPP 1.893 1.961 0.068
P2 Phosphorus diatomic rPP 1.893 1.961 0.068
N2O4 Dinitrogen tetroxide rNN 1.782 1.850 0.068
OClO Chlorine dioxide rClO 1.470 1.537 0.067
OClO Chlorine dioxide rClO 1.470 1.537 0.067
H2SO4 Sulfuric acid rSO 1.574 1.640 0.066
SiP Silicon monophosphide rSiP 2.078 2.143 0.066
S2 Sulfur diatomic rSS 1.889 1.954 0.065
SO+ sulfur monoxide cation rOS 1.424 1.488 0.064
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
PO Phosphorus monoxide rPO 1.476 1.539 0.063
PF phosphorus monofluoride rFP 1.593 1.655 0.063
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.602 0.063
S2Cl2 Disulfur dichloride rSS 1.931 1.993 0.062
SSO Disulfur monoxide rSO 1.456 1.519 0.062
SO Sulfur monoxide rOS 1.500 1.562 0.062
SO Sulfur monoxide rOS 1.500 1.562 0.062
PS phosphorus sulfide rPS 1.900 1.838 -0.062
PS phosphorus sulfide rPS 1.900 1.838 -0.062
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
S2+ sulfur dimer cation rSS 1.825 1.886 0.061
FNO3 Fluorine nitrate rNO 1.507 1.566 0.059
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
LiCl- lithium chloride anion rLiCl 2.180 2.121 -0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
CH3OCl methyl hypochlorite rCO 1.389 1.448 0.059
SiP Silicon monophosphide rSiP 2.078 2.019 -0.058
PO- phosphorus monoxide anion rOP 1.540 1.598 0.058
PF+ phosphorus monofluoride cation rFP 1.500 1.558 0.058
ClNO2 Nitryl chloride rNCl 1.840 1.897 0.057
CH3OCl methyl hypochlorite rOCl 1.674 1.731 0.057
FNO2 Nitryl fluoride rNF 1.467 1.523 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
ClNO Nitrosyl chloride rNCl 1.975 2.031 0.056
C4N2 2-Butynedinitrile rCN 1.140 1.196 0.056
N2O Nitrous oxide rNN 1.128 1.184 0.056
N2O Nitrous oxide rNN 1.128 1.184 0.056
SO3 Sulfur trioxide rSO 1.418 1.473 0.055
F3PO Phosphoryl fluoride rFP 1.524 1.579 0.055
SSO Disulfur monoxide rSS 1.884 1.939 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.485 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
NS+ nitrogen sulfide cation rNS 1.440 1.494 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
P2+ phosphorus dimer cation rPP 1.986 2.040 0.054
FNO Nitrosyl fluoride rNF 1.512 1.566 0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.650 0.054
SF4 Sulfur tetrafluoride rSF 1.545 1.598 0.053
SF2 sulfur difluoride rSF 1.587 1.641 0.053
N2O3 Dinitrogen trioxide rNN 1.864 1.917 0.053
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
PF phosphorus monofluoride rFP 1.593 1.645 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SiF silicon monofluoride rSiF 1.604 1.656 0.052
SiF silicon monofluoride rSiF 1.604 1.656 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
SiF3 Silicon trifluoride radical rFSi 1.565 1.616 0.051
C2Cl2 dichloroacetylene rCCl 1.612 1.663 0.051
O2 Oxygen diatomic rOO 1.208 1.259 0.051
O2 Oxygen diatomic rOO 1.208 1.259 0.051
SF4 Sulfur tetrafluoride rSF 1.646 1.697 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.529 -0.051
SiF2 Silicon difluoride rFSi 1.590 1.641 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
166 molecules.