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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 B97D3/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.218 3.133
C4H6 1-Methylcyclopropene rCH 1.087 3.415 2.328
H2SO4 Sulfuric acid rOH 0.970 2.841 1.871
C4H8S Thiophene, tetrahydro- rCC 1.532 3.309 1.777
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.437 1.320
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.064 -0.919
CH2BrCl Methane, bromochloro- rCBr 1.928 1.086 -0.842
C4H6 1-Methylcyclopropene rCC 1.476 2.260 0.784
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
S4 Sulfur tetramer rSS 2.155 2.903 0.748
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
HSSSH trisulfane rHS 1.344 2.086 0.743
HSSSH trisulfane rHS 1.344 2.086 0.743
HSSSH trisulfane rHS 1.344 2.085 0.741
HSSSH trisulfane rHS 1.344 2.085 0.741
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.178 0.732
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C4H6 1-Methylcyclopropene rCH 1.098 1.781 0.683
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
CH2BrCl Methane, bromochloro- rCCl 1.755 1.086 -0.669
CH2BrCl Methane, bromochloro- rHC 1.115 1.780 0.665
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
CH3SO2NH2 methanesulfonamide rCN 1.207 1.704 0.498
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
C4H4N2 Succinonitrile rCC 1.561 1.094 -0.467
S4 Sulfur tetramer rSS 2.155 2.611 0.456
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.481 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C4H4N2 Succinonitrile rCH 1.123 1.551 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.508 0.415
C2H4F2 1,2-difluoroethane rCH 1.093 1.508 0.415
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
C4H4N2 Succinonitrile rCH 1.111 1.460 0.349
C3H3NO Isoxazole rCH 1.075 1.422 0.347
C4H8S Thiophene, tetrahydro- rCS 1.835 2.163 0.328
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
SeO3 selenium trioxide rSeO 1.688 1.974 0.287
ZnS Zinc sulfide rSZn 2.046 2.316 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.300 0.260
S4 Sulfur tetramer rSS 1.898 2.148 0.250
AlP Aluminum monophosphide rAlP 2.220 2.468 0.248
AlP Aluminum monophosphide rAlP 2.220 2.468 0.248
AlP Aluminum monophosphide rAlP 2.220 2.468 0.248
C2H2+ acetylene cation rCH 1.077 1.322 0.245
Si2H2 disilyne rSiSi 2.215 1.982 -0.234
ONNO NO dimer rNN 2.236 2.014 -0.222
B2F4 Diboron tetrafluoride rBB 1.720 1.505 -0.215
AsF5 Arsenic pentafluoride rAsF 1.711 1.919 0.208
AlP Aluminum monophosphide rAlP 2.260 2.468 0.208
AlP Aluminum monophosphide rAlP 2.260 2.468 0.208
AlP Aluminum monophosphide rAlP 2.260 2.468 0.208
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
Si2H2 disilyne rSiH 1.668 1.467 -0.201
Ar2 Argon diatomic rArAr 3.758 3.946 0.188
NaO sodium monoxide rONa 2.052 1.864 -0.187
N2 Nitrogen diatomic rNN 1.098 1.284 0.187
N2 Nitrogen diatomic rNN 1.098 1.284 0.187
S3 Sulfur trimer rSS 1.917 2.102 0.185
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
AsF5 Arsenic pentafluoride rAsF 1.656 1.836 0.180
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.536 0.177
Al2 Aluminum diatomic rAlAl 2.701 2.526 -0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
ClF5 chlorinepentafluoride rFCl 1.650 1.823 0.173
C4H4N2O2 Uracil rNH 0.836 1.009 0.173
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
Si2H2 disilyne rSiH 1.668 1.502 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
AlP Aluminum monophosphide rAlP 2.400 2.240 -0.160
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.544 -0.158
C2 Carbon diatomic rCC 1.243 1.398 0.155
C10H8 Azulene rCC 1.414 1.564 0.150
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.097 -0.143
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H4N2O2 Uracil rNH 0.877 1.012 0.135
ClOOCl Dichlorine dioxide rOCl 1.704 1.571 -0.133
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
C10H8 Azulene rCC 1.407 1.536 0.129
C4H4N2O2 Uracil rCH 0.957 1.085 0.128
B2F4 Diboron tetrafluoride rBF 1.317 1.441 0.124
AlN Aluminum nitride rNAl 1.786 1.906 0.119
N2O4 Dinitrogen tetroxide rNN 1.782 1.898 0.116
N2O4 Dinitrogen tetroxide rNN 1.782 1.898 0.116
C10H8 Azulene rCC 1.405 1.289 -0.116
C2H4O3 trioxolane124 rCN 1.303 1.418 0.115
N2 Nitrogen diatomic rNN 1.213 1.099 -0.113
N2 Nitrogen diatomic rNN 1.213 1.099 -0.113
N2 Nitrogen diatomic rNN 1.213 1.099 -0.113
N2 Nitrogen diatomic rNN 1.213 1.099 -0.113
C10H8 Azulene rCC 1.398 1.286 -0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.345 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
NO3 Nitrogen trioxide rNO 1.238 1.342 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
Ne2 Neon diatomic rNeNe 3.100 3.000 -0.100
Si2H2 disilyne rSiSi 2.215 2.116 -0.100
CH3COCH3 Acetone rCO 1.214 1.313 0.099
HCCl Chloromethylene rCCl 1.696 1.597 -0.099
S4 Sulfur tetramer rSS 2.155 2.253 0.098
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
NaLi lithium sodium rLiNa 2.889 2.984 0.095
B2 Boron diatomic rBB 1.590 1.496 -0.094
NaLi lithium sodium rLiNa 2.889 2.982 0.093
ClNO2 Nitryl chloride rNCl 1.840 1.931 0.091
ClFO3 Perchloryl fluoride rFCl 1.598 1.687 0.089
CO Carbon monoxide rCO 1.128 1.217 0.089
BC boron monocarbide rBC 1.491 1.402 -0.089
S8 Octasulfur rSS 2.059 1.973 -0.086
Si2H2 disilyne rSiSi 2.215 2.130 -0.086
C10H8 Azulene rCC 1.377 1.294 -0.084
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
GaAs Gallium arsenide rGaAs 2.530 2.611 0.081
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
GaAs Gallium arsenide rGaAs 2.530 2.610 0.080
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
He2+ helium diatomic cation rHeHe 1.081 1.159 0.078
C2H Ethynyl radical rCC 1.217 1.293 0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
GaAs Gallium arsenide rGaAs 2.530 2.605 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.075
SeO3 selenium trioxide rSeO 1.688 1.614 -0.074
CFCl chlorofluoromethylene rCCl 1.714 1.787 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
N2 Nitrogen diatomic rNN 1.213 1.284 0.072
N2 Nitrogen diatomic rNN 1.213 1.284 0.072
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
C2 Carbon diatomic rCC 1.243 1.311 0.069
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.388 0.068
AlP Aluminum monophosphide rAlP 2.400 2.468 0.068
AlP Aluminum monophosphide rAlP 2.400 2.468 0.068
AlP Aluminum monophosphide rAlP 2.400 2.468 0.068
C4H8O2 Ethyl acetate rCO 1.448 1.515 0.067
Si2H2 disilyne rSiH 1.668 1.734 0.066
ClNO Nitrosyl chloride rNCl 1.975 2.039 0.064
C4H10O Ethoxy ethane rCO 1.411 1.475 0.064
FSN Thiazyl fluoride rFS 1.643 1.707 0.064
ClNO Nitrosyl chloride rNCl 1.975 2.038 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
PCl3 Phosphorus trichloride rPCl 2.043 1.982 -0.061
CH2BrF Methane, bromofluoro- rCBr 1.915 1.976 0.061
SiC silicon monocarbide rCSi 1.722 1.783 0.061
CH3ONO Methyl nitrite rNO 1.398 1.458 0.060
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.839 0.060
OPCl Phosphorus oxychloride rPCl 2.059 2.118 0.059
AlBr Aluminum monobromide rAlBr 2.295 2.354 0.059
SiBr Silicon monobromide rSiBr 2.209 2.267 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
GaBr Gallium monobromide rGaBr 2.352 2.411 0.058
NH3BF3 Amminetrifluoroboron rBN 1.673 1.731 0.058
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
C2Cl4 Tetrachloroethylene rCC 1.354 1.412 0.058
C2H2+ acetylene cation rCC 1.253 1.311 0.058
C4H6O2 2,3-Butanedione rCC 1.507 1.564 0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
NCl3 nitrogen trichloride rNCl 1.754 1.809 0.056
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
FNO2 Nitryl fluoride rNF 1.467 1.522 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.275 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.834 0.053
ZnCN Zinc monocyanide rCZn 1.950 2.003 0.053
PF+ phosphorus monofluoride cation rFP 1.500 1.554 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
CH3OCl methyl hypochlorite rOCl 1.674 1.727 0.053
C4H6O2 2,3-Butanedione rCC 1.507 1.560 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
HCCl Chloromethylene rCH 1.119 1.066 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
ScF Scandium monofluoride rFSc 1.788 1.839 0.051
HCO Formyl radical rCH 1.080 1.131 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.051
HCO Formyl radical rCH 1.080 1.130 0.050
209 molecules.