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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
C4H6 1-Methylcyclopropene rCH 1.085 4.294 3.209
C4H6 1-Methylcyclopropene rCH 1.087 3.472 2.385
C5H6 1,3-Cyclopentadiene rCC 1.340 3.382 2.042
Be2 Beryllium diatomic rBeBe 2.460 4.285 1.825
C2H4O3 trioxolane124 rCN 1.303 2.209 0.906
C4H6 1-Methylcyclopropene rCC 1.476 2.293 0.817
C4H6 1-Methylcyclopropene rCH 1.087 1.855 0.768
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
HSSSH trisulfane rHS 1.344 2.088 0.744
HSSSH trisulfane rHS 1.344 2.088 0.744
HSSSH trisulfane rHS 1.344 2.087 0.744
HSSSH trisulfane rHS 1.344 2.087 0.744
S4 Sulfur tetramer rSS 2.155 2.889 0.734
C4H6 1-Methylcyclopropene rCH 1.098 1.801 0.703
C4H6 1-Methylcyclopropene rCH 1.098 1.784 0.686
S4 Sulfur tetramer rSS 2.155 2.717 0.562
S4 Sulfur tetramer rSS 2.155 2.717 0.562
Mg2 Magnesium diatomic rMgMg 3.891 4.440 0.550
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
C4H6 1-Methylcyclopropene rCH 1.070 1.537 0.467
C4H4N2 Succinonitrile rCC 1.561 1.102 -0.459
CH3CH2SH ethanethiol rCH 1.089 1.544 0.455
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
CH3CH2SH ethanethiol rCH 1.092 1.544 0.452
C2H4F2 1,2-difluoroethane rCH 1.093 1.536 0.443
C2H4F2 1,2-difluoroethane rCH 1.093 1.526 0.433
C4H4N2 Succinonitrile rCH 1.123 1.555 0.432
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H6 1-Methylcyclopropene rCC 1.515 1.102 -0.413
CH2CHCH2F Allyl Fluoride rHC 1.130 1.517 0.387
CH2CHCH2F Allyl Fluoride rHC 1.130 1.513 0.383
C4H4N2 Succinonitrile rCH 1.111 1.489 0.378
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
C5H6 1,3-Cyclopentadiene rCC 1.460 1.094 -0.366
C3H3NO Isoxazole rCH 1.075 1.438 0.363
C4H10O Methyl propyl ether rCH 1.099 1.430 0.331
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
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
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
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
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
C4H6 1-Methylcyclopropene rCC 1.300 1.545 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
C2H2+ acetylene cation rCH 1.077 1.318 0.241
ONNO NO dimer rNN 2.236 1.996 -0.240
S4 Sulfur tetramer rSS 1.898 2.138 0.240
HeH+ Helium hydride cation rHHe 0.790 0.590 -0.200
HeH+ Helium hydride cation rHHe 0.790 0.590 -0.200
Si2H2 disilyne rSiH 1.668 1.474 -0.194
Si2H2 disilyne rSiSi 2.215 2.022 -0.194
S3 Sulfur trimer rSS 1.917 2.110 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.542 0.183
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
Si2H2 disilyne rSiH 1.668 1.505 -0.163
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
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
N2 Nitrogen diatomic rNN 1.098 1.254 0.156
N2 Nitrogen diatomic rNN 1.098 1.254 0.156
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
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
AlN Aluminum nitride rNAl 1.786 1.647 -0.139
Li2+ lithium diatomic cation rLiLi 3.112 3.250 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
FSN Thiazyl fluoride rFS 1.643 1.762 0.119
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
C2H2+ acetylene cation rCC 1.253 1.352 0.099
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
HClO4 perchloric acid rOCl 1.641 1.736 0.095
BC boron monocarbide rBC 1.491 1.400 -0.091
C2F2 difluoroacetylene rCC 1.187 1.277 0.090
NaO sodium monoxide rONa 2.052 2.140 0.089
NaO sodium monoxide rONa 2.052 2.140 0.089
NaCl Sodium Chloride rNaCl 2.361 2.449 0.089
NaCl Sodium Chloride rNaCl 2.361 2.449 0.089
Si2H2 disilyne rSiH 1.668 1.755 0.087
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
BH3PH3 borane phosphine rBP 1.937 2.023 0.086
O2 Oxygen diatomic rOO 1.208 1.293 0.085
C4H8O2 Ethyl acetate rCO 1.448 1.533 0.085
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
Si2H2 disilyne rSiSi 2.215 2.135 -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
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
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
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
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
ClSSCl Disulfur dichloride rSS 1.931 2.000 0.069
S2N2 Disulfur dinitride rNS 1.642 1.710 0.068
LiOH lithium hydroxide rLiO 1.582 1.650 0.068
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
LiNH2 lithium amide rLiN 1.736 1.801 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
SO+ sulfur monoxide cation rOS 1.424 1.489 0.065
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
C3 carbon trimer rCC 1.277 1.342 0.065
SSO Disulfur monoxide rSO 1.456 1.520 0.064
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
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 diatomic 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
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
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
S4 Sulfur tetramer rSS 1.898 1.960 0.062
S4 Sulfur tetramer rSS 1.898 1.960 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
NO+ nitric oxide cation rNO 1.066 1.127 0.062
NO+ nitric oxide cation rNO 1.066 1.127 0.062
PF phosphorus monofluoride rFP 1.593 1.654 0.062
PN Phosphorus mononitride rPN 1.491 1.552 0.061
C4H6 1-Methylcyclopropene rCC 1.476 1.537 0.061
SiC2 Silicon dicarbide rCC 1.265 1.326 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
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
CH2ClCCCl 1,3-dichloropropyne rCC 1.201 1.260 0.059
SSO Disulfur monoxide rSS 1.884 1.943 0.059
PF2 Phosphorus difluoride rPF 1.579 1.638 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
Si2H2 disilyne rSiSi 2.215 2.157 -0.059
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
P2+ phosphorus diatomic 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
HN3 hydrogen azide rNH 0.975 1.033 0.058
B4H10 Tetraborane(10) rHB 1.484 1.426 -0.058
AlNC Aluminum isocyanide rNC 1.163 1.220 0.057
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
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
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
SO3 Sulfur trioxide rSO 1.418 1.473 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
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
C4H6O2 2,3-Butanedione rCC 1.507 1.562 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
C2H2 Acetylene rCC 1.203 1.257 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 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
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
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
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
N2 Nitrogen diatomic rNN 1.213 1.160 -0.053
HCO Formyl radical rCH 1.080 1.133 0.053
C4 Carbon tetramer rCC 1.304 1.357 0.052
F2CCCF2 tetrafluoroallene rCC 1.282 1.334 0.052
CH3CCH propyne rCC 1.207 1.260 0.052
CH3CCH propyne rCC 1.207 1.260 0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.664 0.052
ClOOCl Dichlorine dioxide rOCl 1.704 1.757 0.052
CH3CH(CH3)ONO Isopropyl 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 rCH 1.027 1.079 0.052
FNO2 Nitryl fluoride rNF 1.467 1.519 0.052
C12H8 biphenylene rCC 1.370 1.422 0.052
B4H10 Tetraborane(10) rHB 1.315 1.263 -0.052
HCNO fulminic acid rCH 1.027 1.079 0.052
C12H8 biphenylene rCC 1.370 1.422 0.052
OPCl Phosphorus oxychloride rPCl 2.059 2.110 0.052
S3 Sulfur trimer rSS 1.917 1.968 0.051
S3 Sulfur trimer rSS 1.917 1.968 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
PF phosphorus monofluoride rFP 1.593 1.644 0.051
HCCF Fluoroacetylene rCC 1.198 1.249 0.051
CH2N2 diazirine rNN 1.228 1.279 0.051
HCCF Fluoroacetylene rCC 1.198 1.249 0.051
C6H10 1-Butyne, 3,3-dimethyl- rCC 1.209 1.260 0.051
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
SFCl Sulfur chloride fluoride rFS 1.606 1.657 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
BH3CO Borane carbonyl rBC 1.534 1.584 0.050
BH3CO Borane carbonyl rBC 1.534 1.584 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
HN3 hydrogen azide rNN 1.133 1.183 0.050
C3O2 Carbon suboxide rCO 1.146 1.196 0.050
304 molecules.