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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/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.930 4.470
Mg2 Magnesium diatomic rMgMg 3.891 7.494 3.604
C4H6 1-Methylcyclopropene rCH 1.085 4.233 3.148
C4H6 1-Methylcyclopropene rCH 1.087 3.450 2.363
C5H6 1,3-Cyclopentadiene rCC 1.340 3.343 2.003
C2H4O3 trioxolane124 rCN 1.303 2.169 0.866
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
HSSSH trisulfane rHS 1.344 2.075 0.732
HSSSH trisulfane rHS 1.344 2.075 0.732
HSSSH trisulfane rHS 1.344 2.075 0.731
HSSSH trisulfane rHS 1.344 2.075 0.731
ONNO NO dimer rNN 2.236 1.506 -0.730
S4 Sulfur tetramer rSS 2.155 2.876 0.721
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
C4H4N2 Succinonitrile rCC 1.561 1.086 -0.475
CH3SO2NH2 methanesulfonamide rCN 1.207 1.669 0.462
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
C4H6 1-Methylcyclopropene rCH 1.070 1.518 0.448
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C2H4F2 1,2-difluoroethane rCH 1.093 1.528 0.435
C2H4F2 1,2-difluoroethane rCH 1.093 1.521 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H4N2 Succinonitrile rCH 1.123 1.547 0.424
CH2CHCH2F Allyl Fluoride rHC 1.130 1.513 0.383
CH2CHCH2F Allyl Fluoride rHC 1.130 1.512 0.382
C5H6 1,3-Cyclopentadiene rCC 1.460 1.079 -0.381
C4H4N2 Succinonitrile rCH 1.111 1.490 0.379
C3H3NO Isoxazole rCH 1.075 1.445 0.370
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
S4 Sulfur tetramer rSS 2.155 2.502 0.347
Na2 Sodium diatomic rNaNa 3.079 3.418 0.339
Na2 Sodium diatomic rNaNa 3.079 3.418 0.339
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H10O Methyl propyl ether rCH 1.099 1.401 0.302
Al2 Aluminum diatomic rAlAl 2.701 3.001 0.300
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
N2O3 Dinitrogen trioxide rNN 1.864 1.581 -0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
AlP Aluminum monophosphide rAlP 2.400 2.127 -0.273
AlP Aluminum monophosphide rAlP 2.400 2.127 -0.273
AlP Aluminum monophosphide rAlP 2.400 2.127 -0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Si2H2 disilyne rSiSi 2.215 1.969 -0.246
C2H2+ acetylene cation rCH 1.077 1.321 0.244
C4H6 1-Methylcyclopropene rCC 1.300 1.521 0.221
S4 Sulfur tetramer rSS 1.898 2.112 0.214
Si2H2 disilyne rSiH 1.668 1.460 -0.208
HeH+ Helium hydride cation rHHe 0.790 0.587 -0.203
HeH+ Helium hydride cation rHHe 0.790 0.587 -0.203
B2 Boron diatomic rBB 1.590 1.393 -0.197
N2O4 Dinitrogen tetroxide rNN 1.782 1.586 -0.196
N2O4 Dinitrogen tetroxide rNN 1.782 1.586 -0.196
C5H6 1,3-Cyclopentadiene rCC 1.540 1.353 -0.187
Si2H2 disilyne rSiH 1.668 1.492 -0.176
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.533 0.174
Si2H2 disilyne rSiH 1.668 1.834 0.166
NaLi lithium sodium rLiNa 2.889 3.053 0.164
NaLi lithium sodium rLiNa 2.889 3.053 0.164
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
S3 Sulfur trimer rSS 1.917 2.079 0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
S4 Sulfur tetramer rSS 2.155 2.007 -0.148
BH3PH3 borane phosphine rBP 1.937 2.084 0.147
Li2+ lithium diatomic cation rLiLi 3.112 3.250 0.139
AlP Aluminum monophosphide rAlP 2.260 2.127 -0.133
AlP Aluminum monophosphide rAlP 2.260 2.127 -0.133
AlP Aluminum monophosphide rAlP 2.260 2.127 -0.133
BH3CO Borane carbonyl rBC 1.534 1.662 0.128
BH3CO Borane carbonyl rBC 1.534 1.662 0.128
FNO Nitrosyl fluoride rNF 1.512 1.388 -0.124
FNO Nitrosyl fluoride rNF 1.512 1.389 -0.123
B2 Boron diatomic rBB 1.590 1.709 0.119
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
AlP Aluminum monophosphide rAlP 2.400 2.282 -0.118
FNO2 Nitryl fluoride rNF 1.467 1.350 -0.117
N2 Nitrogen diatomic rNN 1.098 1.214 0.117
N2 Nitrogen diatomic rNN 1.098 1.214 0.117
LiF lithium fluoride rLiF 1.564 1.676 0.113
LiF lithium fluoride rLiF 1.564 1.676 0.113
ClNO Nitrosyl chloride rNCl 1.975 1.863 -0.112
FNO3 Fluorine nitrate rNO 1.507 1.395 -0.112
ClNO Nitrosyl chloride rNCl 1.975 1.863 -0.112
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
Si2H2 disilyne rSiSi 2.215 2.108 -0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
LiO lithium oxide rLiO 1.688 1.793 0.104
LiO lithium oxide rLiO 1.688 1.793 0.104
Si2H2 disilyne rSiSi 2.215 2.113 -0.103
AlP Aluminum monophosphide rAlP 2.220 2.127 -0.093
AlP Aluminum monophosphide rAlP 2.220 2.127 -0.093
AlP Aluminum monophosphide rAlP 2.220 2.127 -0.093
NaCl Sodium Chloride rNaCl 2.361 2.452 0.091
NaCl Sodium Chloride rNaCl 2.361 2.452 0.091
F2+ flourine diatomic cation rFF 1.322 1.231 -0.091
F2+ flourine diatomic cation rFF 1.322 1.231 -0.091
HNO2 Nitrous acid rNO 1.442 1.355 -0.087
PS phosphorus sulfide rPS 1.900 1.986 0.086
PS phosphorus sulfide rPS 1.900 1.986 0.086
LiCl lithium chloride rLiCl 2.021 2.106 0.085
LiCl lithium chloride rLiCl 2.021 2.106 0.085
ClSSCl Disulfur dichloride rSS 1.931 2.016 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
AlO Aluminum monoxide rAlO 1.618 1.703 0.085
SiP Silicon monophosphide rSiP 2.078 1.993 -0.084
NaS Sodium sulfide rNaS 2.489 2.572 0.083
CO Carbon monoxide rCO 1.128 1.211 0.083
CP Carbon monophosphide rCP 1.562 1.644 0.082
C2 Carbon diatomic rCC 1.243 1.324 0.082
C2 Carbon diatomic rCC 1.243 1.324 0.082
B2 Boron diatomic rBB 1.590 1.671 0.081
B2 Boron diatomic rBB 1.590 1.671 0.081
SiP Silicon monophosphide rSiP 2.078 2.159 0.081
C4H8O2 Ethyl acetate rCO 1.448 1.528 0.080
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
FSSF Difluorodisulfane rSS 1.890 1.969 0.079
ClNO2 Nitryl chloride rNCl 1.840 1.762 -0.078
NS Mononitrogen monosulfide rNS 1.497 1.573 0.076
F3NO Nitrogen trifluoride oxide rNF 1.431 1.356 -0.075
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
H2O2 Hydrogen peroxide rOO 1.475 1.401 -0.074
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.341 -0.073
NaO sodium monoxide rONa 2.052 2.123 0.072
NaO sodium monoxide rONa 2.052 2.123 0.072
BN boron nitride rBN 1.325 1.254 -0.071
BN boron nitride rBN 1.325 1.254 -0.071
F2 Fluorine diatomic rFF 1.412 1.343 -0.069
F2 Fluorine diatomic rFF 1.412 1.343 -0.069
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.340 -0.067
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
SiC silicon monocarbide rCSi 1.722 1.788 0.066
CH2O2 Dioxirane rOO 1.516 1.450 -0.066
H2O2 Hydrogen peroxide rOO 1.475 1.410 -0.065
HOF Hypofluorous acid rFO 1.442 1.378 -0.064
LiS Lithium monosulfide rLiS 2.150 2.213 0.064
HOF Hypofluorous acid rFO 1.442 1.378 -0.064
LiOH lithium hydroxide rLiO 1.582 1.645 0.063
LiOH lithium hydroxide rLiO 1.582 1.645 0.063
BO2 Boron dioxide rBO 1.265 1.202 -0.063
BO2 Boron dioxide rBO 1.265 1.202 -0.063
CH3ONO Methyl nitrite rNO 1.398 1.335 -0.063
NCl nitrogen monochloride rNCl 1.611 1.673 0.063
NCl nitrogen monochloride rNCl 1.611 1.673 0.063
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.337 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
C3H3NO Isoxazole rCC 1.356 1.294 -0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
AlP Aluminum monophosphide rAlP 2.220 2.282 0.062
H2COO Dioxymethyl radical rCO 1.272 1.211 -0.061
HNO3 Nitric acid rNO 1.406 1.345 -0.061
HNO3 Nitric acid rNO 1.406 1.345 -0.061
CH3NO3 Methyl nitrate rNO 1.402 1.341 -0.061
LiNH2 lithium amide rLiN 1.736 1.797 0.061
ClS2 Sulfur chloride rSS 1.906 1.965 0.059
O3 Ozone rOO 1.278 1.219 -0.059
O3 Ozone rOO 1.278 1.219 -0.059
C2H2+ acetylene cation rCC 1.253 1.312 0.059
B4H10 Tetraborane(10) rHB 1.315 1.257 -0.058
FNO3 Fluorine nitrate rFO 1.409 1.351 -0.058
B4H10 Tetraborane(10) rBB 1.856 1.913 0.057
ClOOCl Dichlorine dioxide rOO 1.426 1.369 -0.057
HNO Nitrosyl hydride rNH 1.090 1.034 -0.056
HNO Nitrosyl hydride rNH 1.090 1.034 -0.056
BH3NH3 borane ammonia rBN 1.645 1.701 0.056
BH3NH3 borane ammonia rBN 1.645 1.701 0.055
BH3NH3 borane ammonia rBN 1.645 1.701 0.055
HCF Fluoromethylene rCH 1.138 1.083 -0.055
F2O Difluorine monoxide rFO 1.405 1.350 -0.055
Si2H6 disilane rSiSi 2.320 2.374 0.054
Si2H6 disilane rSiSi 2.320 2.374 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.367 -0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.367 -0.054
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.022 -0.054
NaF sodium fluoride rNaF 1.926 1.980 0.054
NaF sodium fluoride rNaF 1.926 1.980 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
AlN Aluminum nitride rNAl 1.786 1.839 0.052
AlN Aluminum nitride rNAl 1.786 1.839 0.052
B4H10 Tetraborane(10) rBB 1.705 1.757 0.052
C2H3 vinyl rCC 1.316 1.367 0.051
C2H3 vinyl rCC 1.316 1.367 0.051
B4H10 Tetraborane(10) rHB 1.484 1.434 -0.050
C4H6O2 2,3-Butanedione rCC 1.507 1.557 0.050
218 molecules.