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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 MP3/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.209 3.124
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
H2SO4 Sulfuric acid rOH 0.970 2.860 1.890
C4H8S Thiophene, tetrahydro- rCC 1.532 3.291 1.759
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.072 -0.911
C4H6 1-Methylcyclopropene rCC 1.476 2.259 0.783
S4 Sulfur tetramer rSS 2.155 2.891 0.736
HSSSH trisulfane rHS 1.344 2.077 0.733
HSSSH trisulfane rHS 1.344 2.077 0.733
C4H6 1-Methylcyclopropene rCH 1.087 1.819 0.732
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
HSSSH trisulfane rHS 1.344 2.071 0.728
HSSSH trisulfane rHS 1.344 2.071 0.728
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
Na2Cl2 Disodium dichloride rNaCl 2.584 3.259 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
ONNO NO dimer rNN 2.236 1.753 -0.483
C4H4N2 Succinonitrile rCC 1.561 1.088 -0.473
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
S4 Sulfur tetramer rSS 2.155 2.615 0.460
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.253 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.515 0.422
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H4N2 Succinonitrile rCH 1.123 1.539 0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
C2H4F2 1,2-difluoroethane rCH 1.093 1.505 0.412
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.499 0.369
CaO Calcium monoxide rOCa 1.822 2.188 0.366
C4H4N2 Succinonitrile rCH 1.111 1.471 0.360
C3H3NO Isoxazole rCH 1.075 1.428 0.353
AlP Aluminum monophosphide rAlP 2.400 2.068 -0.332
AlP Aluminum monophosphide rAlP 2.400 2.068 -0.332
AlP Aluminum monophosphide rAlP 2.400 2.068 -0.332
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Ar2 Argon diatomic rArAr 3.758 4.068 0.310
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
SiP Silicon monophosphide rSiP 2.078 1.828 -0.249
S4 Sulfur tetramer rSS 1.898 2.136 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
C2H2+ acetylene cation rCH 1.077 1.301 0.224
B2 Boron diatomic rBB 1.590 1.375 -0.215
C4H6 1-Methylcyclopropene rCC 1.300 1.513 0.213
AsF5 Arsenic pentafluoride rAsF 1.711 1.923 0.212
CaS Calcium sulfide rSCa 2.318 2.518 0.200
AlP Aluminum monophosphide rAlP 2.260 2.068 -0.192
AlP Aluminum monophosphide rAlP 2.260 2.068 -0.192
AlP Aluminum monophosphide rAlP 2.260 2.068 -0.192
Ar2+ Argon diatomic cation rArAr 2.320 2.510 0.190
NaO sodium monoxide rONa 2.052 1.862 -0.190
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Al2 Aluminum diatomic rAlAl 2.701 2.888 0.187
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
S3 Sulfur trimer rSS 1.917 2.099 0.182
AsF5 Arsenic pentafluoride rAsF 1.656 1.834 0.178
K2 Potassium diatomic rKK 3.905 4.075 0.170
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.156
AlP Aluminum monophosphide rAlP 2.220 2.068 -0.152
AlP Aluminum monophosphide rAlP 2.220 2.068 -0.152
AlP Aluminum monophosphide rAlP 2.220 2.068 -0.152
B2Cl4 Diboron tetrachloride rBB 1.702 1.550 -0.152
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
B2 Boron diatomic rBB 1.590 1.443 -0.147
C4H4N2O2 Uracil rCH 0.931 1.076 0.145
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaBr Calcium monobromide rCaBr 2.594 2.730 0.137
C4H4N2O2 Uracil rNH 0.877 1.007 0.130
CaC Calcium monocarbide rCCa 2.302 2.430 0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
ClOOCl Dichlorine dioxide rOCl 1.704 1.578 -0.127
NO3 Nitrogen trioxide rNO 1.238 1.362 0.124
C4H4N2O2 Uracil rCH 0.957 1.080 0.123
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CP Carbon monophosphide rCP 1.562 1.680 0.117
PF3 Phosphorus trifluoride rFP 1.561 1.675 0.114
Ne2 Neon diatomic rNeNe 3.100 2.987 -0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
GaP Gallium monophosphide rPGa 2.110 2.223 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2H4O3 trioxolane124 rCN 1.303 1.414 0.111
N2 Nitrogen diatomic rNN 1.213 1.105 -0.107
N2 Nitrogen diatomic rNN 1.213 1.105 -0.107
N2 Nitrogen diatomic rNN 1.213 1.105 -0.107
N2 Nitrogen diatomic rNN 1.213 1.105 -0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
N2O4 Dinitrogen tetroxide rNN 1.782 1.676 -0.106
CaH Calcium monohydride rCaH 2.003 2.108 0.106
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.462 0.097
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
CaOH Calcium monohydroxide rOCa 1.976 2.071 0.095
Cu2 Copper diatomic rCuCu 2.220 2.128 -0.092
SeO3 selenium trioxide rSeO 1.688 1.596 -0.091
NaLi lithium sodium rLiNa 2.889 2.980 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
FNO Nitrosyl fluoride rNF 1.512 1.426 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
CrH Chromium hydride rHCr 1.655 1.571 -0.084
KCl Potassium Chloride rKCl 2.667 2.751 0.084
AlN Aluminum nitride rNAl 1.786 1.704 -0.082
Na2 Sodium diatomic rNaNa 3.079 3.161 0.082
BC boron monocarbide rBC 1.491 1.410 -0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
B4H10 Tetraborane(10) rHB 1.484 1.406 -0.078
FOO Dioxygen monofluoride radical rFO 1.649 1.573 -0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CaBr2 Calcium dibromide rCaBr 2.616 2.691 0.075
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
LiK Lithium Potassium rLiK 3.270 3.344 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
C2 Carbon diatomic rCC 1.243 1.313 0.071
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.423 -0.069
B4H10 Tetraborane(10) rHB 1.315 1.246 -0.069
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.389 0.068
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.389 0.068
KOH Potassium hydroxide rOK 2.212 2.279 0.068
N2O3 Dinitrogen trioxide rNN 1.864 1.796 -0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
C4H8O2 Ethyl acetate rCO 1.448 1.514 0.066
FSSF Difluorodisulfane rSS 1.890 1.954 0.064
BH3NH3 borane ammonia rNH 1.010 0.947 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
AlO Aluminum monoxide rAlO 1.618 1.679 0.061
VO Vanadium monoxide rVO 1.589 1.528 -0.061
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
ClFO3 Perchloryl fluoride rFCl 1.598 1.658 0.060
Br2 Bromine diatomic rBrBr 2.281 2.341 0.060
CuF Copper monofluoride rCuF 1.745 1.685 -0.060
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
GaO Gallium monoxide rOGa 1.743 1.801 0.058
HNO2 Nitrous acid rNO 1.442 1.384 -0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
C2H2+ acetylene cation rCC 1.253 1.310 0.057
Se2 Selenium diatomic rSeSe 2.166 2.222 0.056
HCF Fluoromethylene rCH 1.138 1.082 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
KBr Potassium Bromide rKBr 2.821 2.877 0.056
KH Potassium hydride rKH 2.243 2.297 0.054
KH Potassium hydride rKH 2.243 2.297 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
FSN Thiazyl fluoride rFS 1.643 1.696 0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BrCl Bromine monochloride rClBr 2.136 2.188 0.052
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
BO2 Boron dioxide rBO 1.265 1.214 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
BrO Bromine monoxide rOBr 1.718 1.769 0.051
SiP Silicon monophosphide rSiP 2.078 2.128 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
GeF4 Germanium tetrafluoride rFGe 1.670 1.720 0.050
216 molecules.