return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 B3PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.220 3.135
C4H6 1-Methylcyclopropene rCH 1.087 3.419 2.332
Ar2 Argon diatomic rArAr 3.758 5.923 2.165
Ne2 Neon diatomic rNeNe 3.100 4.030 0.930
C2H4O3 trioxolane124 rCN 1.303 2.187 0.884
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.829 0.742
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
HSSSH trisulfane rHS 1.344 2.080 0.736
HSSSH trisulfane rHS 1.344 2.080 0.736
HSSSH trisulfane rHS 1.344 2.079 0.736
HSSSH trisulfane rHS 1.344 2.079 0.736
S4 Sulfur tetramer rSS 2.155 2.890 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
CH3SO2NH2 methanesulfonamide rCN 1.207 1.686 0.479
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
ONNO NO dimer rNN 2.236 1.808 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.518 0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.518 0.425
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
S4 Sulfur tetramer rSS 2.155 2.574 0.419
C2H4F2 1,2-difluoroethane rCH 1.093 1.504 0.411
C2H4F2 1,2-difluoroethane rCH 1.093 1.504 0.411
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
C3H3NO Isoxazole rCH 1.075 1.422 0.347
Al2 Aluminum diatomic rAlAl 2.701 3.032 0.331
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
C4H10O Methyl propyl ether rCH 1.099 1.407 0.308
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Ar2+ Argon diatomic cation rArAr 2.320 2.602 0.282
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Si2H2 disilyne rSiSi 2.215 1.973 -0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
S4 Sulfur tetramer rSS 1.898 2.138 0.240
C2H2+ acetylene cation rCH 1.077 1.315 0.238
CaO Calcium monoxide rOCa 1.822 2.040 0.218
CaO Calcium monoxide rOCa 1.822 2.040 0.218
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
Si2H2 disilyne rSiH 1.668 1.466 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
S3 Sulfur trimer rSS 1.917 2.095 0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
Si2H2 disilyne rSiH 1.668 1.496 -0.172
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.528 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
CaS Calcium sulfide rSCa 2.318 2.477 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
LiK Lithium Potassium rLiK 3.270 3.406 0.136
CaCl calcium monochloride rClCa 2.437 2.567 0.130
CaC Calcium monocarbide rCCa 2.302 2.431 0.130
CaOH Calcium monohydroxide rOCa 1.976 2.099 0.123
K2 Potassium diatomic rKK 3.905 4.023 0.118
Si2H2 disilyne rSiSi 2.215 2.100 -0.116
CaBr Calcium monobromide rCaBr 2.594 2.707 0.114
CaH Calcium monohydride rCaH 2.003 2.116 0.113
CaH Calcium monohydride rCaH 2.003 2.116 0.113
CaF Calcium monofluoride rFCa 1.967 2.080 0.113
N2 Nitrogen diatomic rNN 1.098 1.207 0.109
N2 Nitrogen diatomic rNN 1.098 1.207 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
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
Si2H2 disilyne rSiSi 2.215 2.113 -0.102
ClOOCl Dichlorine dioxide rOO 1.426 1.330 -0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
GaP Gallium monophosphide rPGa 2.110 2.206 0.096
SiP Silicon monophosphide rSiP 2.078 1.986 -0.091
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
NaO sodium monoxide rONa 2.052 1.967 -0.085
NaO sodium monoxide rONa 2.052 1.967 -0.085
SeO3 selenium trioxide rSeO 1.688 1.608 -0.080
CO Carbon monoxide rCO 1.128 1.208 0.080
ClOOCl Dichlorine dioxide rOCl 1.704 1.784 0.079
KF Potassium Fluoride rKF 2.171 2.247 0.076
SiC silicon monocarbide rCSi 1.722 1.646 -0.075
SiC silicon monocarbide rCSi 1.722 1.646 -0.075
KCl Potassium Chloride rKCl 2.667 2.740 0.074
B4H10 Tetraborane(10) rHB 1.484 1.411 -0.073
Ne2+ Neon diatomic cation rNeNe 1.765 1.838 0.073
BC boron monocarbide rBC 1.491 1.423 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
Si2H2 disilyne rSiH 1.668 1.734 0.066
LiO lithium oxide rLiO 1.688 1.623 -0.065
LiO lithium oxide rLiO 1.688 1.623 -0.065
C4H8O2 Ethyl acetate rCO 1.448 1.513 0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
He2+ helium diatomic cation rHeHe 1.081 1.141 0.060
He2+ helium diatomic cation rHeHe 1.081 1.141 0.060
FSN Thiazyl fluoride rFS 1.643 1.702 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
KBr Potassium Bromide rKBr 2.821 2.877 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
KOH Potassium hydroxide rOK 2.212 2.266 0.054
B4H10 Tetraborane(10) rHB 1.315 1.261 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
CaBr2 Calcium dibromide rCaBr 2.616 2.669 0.053
HClO4 perchloric acid rOCl 1.404 1.457 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.591 0.052
C2H2+ acetylene cation rCC 1.253 1.304 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
178 molecules.