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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 TPSSh/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.216 3.131
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
H2SO4 Sulfuric acid rOH 0.970 2.845 1.875
C4H8S Thiophene, tetrahydro- rCC 1.532 3.307 1.775
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.431 1.314
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.062 -0.921
C4H6 1-Methylcyclopropene rCC 1.476 2.260 0.784
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.180 0.734
HSSSH trisulfane rHS 1.344 2.066 0.722
HSSSH trisulfane rHS 1.344 2.066 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
S4 Sulfur tetramer rSS 2.155 2.859 0.704
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
Na2Cl2 Disodium dichloride rNaCl 2.584 3.236 0.652
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 3.155 0.482
CH3SO2NH2 methanesulfonamide rCN 1.207 1.680 0.473
C4H4N2 Succinonitrile rCC 1.561 1.094 -0.467
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C2H4F2 1,2-difluoroethane rCH 1.093 1.524 0.431
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C4H4N2 Succinonitrile rCH 1.123 1.550 0.427
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
S4 Sulfur tetramer rSS 2.155 2.543 0.388
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
CH2CHCH2F Allyl Fluoride rHC 1.130 1.498 0.368
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
C4H4N2 Succinonitrile rCH 1.111 1.462 0.351
C3H3NO Isoxazole rCH 1.075 1.421 0.346
ONNO NO dimer rNN 2.236 1.902 -0.334
C4H8S Thiophene, tetrahydro- rCS 1.835 2.165 0.330
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
ZnS Zinc sulfide rSZn 2.046 2.341 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
SeO3 selenium trioxide rSeO 1.688 1.978 0.290
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
Ar2 Argon diatomic rArAr 3.758 4.045 0.287
Si2H2 disilyne rSiSi 2.215 1.967 -0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
C2H2+ acetylene cation rCH 1.077 1.320 0.244
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
S4 Sulfur tetramer rSS 1.898 2.120 0.222
B2F4 Diboron tetrafluoride rBB 1.720 1.499 -0.221
Ar2+ Argon diatomic cation rArAr 2.320 2.534 0.214
AsF5 Arsenic pentafluoride rAsF 1.711 1.920 0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
Si2H2 disilyne rSiH 1.668 1.461 -0.207
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
NaO sodium monoxide rONa 2.052 1.848 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Al2 Aluminum diatomic rAlAl 2.701 2.512 -0.189
K2 Potassium diatomic rKK 3.905 4.092 0.187
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AsF5 Arsenic pentafluoride rAsF 1.656 1.835 0.179
SiP Silicon monophosphide rSiP 2.078 1.898 -0.179
Si2H2 disilyne rSiH 1.668 1.490 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.531 0.172
C4H4N2O2 Uracil rNH 0.836 1.007 0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
Li2+ lithium diatomic cation rLiLi 3.112 2.941 -0.170
S3 Sulfur trimer rSS 1.917 2.084 0.167
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
Cu2 Copper diatomic rCuCu 2.220 2.061 -0.158
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Ne2 Neon diatomic rNeNe 3.100 2.951 -0.149
C4H4N2O2 Uracil rCH 0.931 1.079 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaO Calcium monoxide rOCa 1.822 1.955 0.133
C4H4N2O2 Uracil rNH 0.877 1.010 0.133
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.131
HOCO+ Hydrocarboxyl cation rCO 1.209 1.339 0.131
C4H4N2O2 Uracil rCH 0.957 1.084 0.127
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
Si2H2 disilyne rSiSi 2.215 2.096 -0.119
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
N2 Nitrogen diatomic rNN 1.098 1.210 0.112
N2 Nitrogen diatomic rNN 1.098 1.210 0.112
C2H4O3 trioxolane124 rCN 1.303 1.415 0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.102 -0.111
N2 Nitrogen diatomic rNN 1.213 1.102 -0.111
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
LiK Lithium Potassium rLiK 3.270 3.379 0.109
CaO Calcium monoxide rOCa 1.822 1.930 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
CaC Calcium monocarbide rCCa 2.302 2.407 0.105
Si2H2 disilyne rSiSi 2.215 2.111 -0.104
CaS Calcium sulfide rSCa 2.318 2.422 0.104
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
NF3 Nitrogen trifluoride rNF 1.365 1.466 0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.427 0.099
HCCl Chloromethylene rCCl 1.696 1.600 -0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
AlN Aluminum nitride rNAl 1.786 1.691 -0.095
SiP Silicon monophosphide rSiP 2.078 1.983 -0.095
SeO3 selenium trioxide rSeO 1.688 1.595 -0.093
Si2 Silicon diatomic rSiSi 2.246 2.153 -0.093
CuO Copper Monoxide rCuO 1.724 1.632 -0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
NaLi lithium sodium rLiNa 2.889 2.979 0.090
Na2 Sodium diatomic rNaNa 3.079 3.167 0.088
BC boron monocarbide rBC 1.491 1.404 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
CuF Copper monofluoride rCuF 1.745 1.662 -0.083
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CuCl Copper monochloride rCuCl 2.051 1.970 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
CaH Calcium monohydride rCaH 2.003 2.082 0.079
FNO Nitrosyl fluoride rNF 1.512 1.435 -0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
He2+ helium diatomic cation rHeHe 1.081 1.156 0.075
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.075
ZnCN Zinc monocyanide rCZn 1.950 1.877 -0.073
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
C4H8O2 Ethyl acetate rCO 1.448 1.517 0.069
HOCO+ Hydrocarboxyl cation rCO 1.140 1.209 0.069
NaLi lithium sodium rLiNa 2.889 2.957 0.068
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.389 0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
CFCl chlorofluoromethylene rCCl 1.714 1.781 0.067
LiCl- lithium chloride anion rLiCl 2.180 2.113 -0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
As4 Arsenic tetramer rAsAs 2.435 2.369 -0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
As4 Arsenic tetramer rAsAs 2.435 2.370 -0.065
BH3NH3 borane ammonia rNH 1.010 0.947 -0.063
CaBr Calcium monobromide rCaBr 2.594 2.656 0.063
FOO Dioxygen monofluoride radical rFO 1.649 1.587 -0.062
C2H2+ acetylene cation rCC 1.253 1.313 0.060
C4H10O Ethoxy ethane rCO 1.411 1.471 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
CaCl calcium monochloride rClCa 2.437 2.494 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
GaAs Gallium arsenide rGaAs 2.530 2.473 -0.057
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.474 -0.056
CO Carbon monoxide rCO 1.128 1.183 0.055
ZnS Zinc sulfide rSZn 2.046 1.993 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
FSSF Difluorodisulfane rSS 1.890 1.942 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
Si2H2 disilyne rSiH 1.668 1.720 0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.206 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
HCCl Chloromethylene rCH 1.119 1.067 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
C2Cl4 Tetrachloroethylene rCC 1.354 1.405 0.051
As2 Arsenic diatomic rAsAs 2.103 2.052 -0.051
NCl nitrogen monochloride rNCl 1.611 1.661 0.050
214 molecules.