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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 M06-2X/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.205 3.120
C4H6 1-Methylcyclopropene rCH 1.087 3.405 2.318
C4H6 1-Methylcyclopropene rCC 1.476 2.251 0.775
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
HSSSH trisulfane rHS 1.344 2.057 0.714
HSSSH trisulfane rHS 1.344 2.057 0.714
HSSSH trisulfane rHS 1.344 2.057 0.713
HSSSH trisulfane rHS 1.344 2.057 0.713
S4 Sulfur tetramer rSS 2.155 2.845 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
Ne2 Neon diatomic rNeNe 3.100 2.505 -0.595
ONNO NO dimer rNN 2.236 1.668 -0.569
CH3SO2NH2 methanesulfonamide rCN 1.207 1.659 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
C4H6 1-Methylcyclopropene rCH 1.070 1.500 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
CH2CHCH2F Allyl Fluoride rHC 1.130 1.495 0.365
CH2CHCH2F Allyl Fluoride rHC 1.130 1.495 0.365
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
C3H3NO Isoxazole rCH 1.075 1.422 0.347
S4 Sulfur tetramer rSS 2.155 2.481 0.326
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
C4H10O Methyl propyl ether rCH 1.099 1.398 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Be2 Beryllium diatomic rBeBe 2.460 2.731 0.271
Si2H2 disilyne rSiSi 2.215 1.956 -0.260
C2H2+ acetylene cation rCH 1.077 1.318 0.241
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Ar2 Argon diatomic rArAr 3.758 3.981 0.223
Si2H2 disilyne rSiH 1.668 1.458 -0.210
S4 Sulfur tetramer rSS 1.898 2.106 0.208
NaK Sodium Potassium rNaK 3.589 3.387 -0.202
C4H6 1-Methylcyclopropene rCC 1.300 1.499 0.199
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
Si2H2 disilyne rSiH 1.668 1.488 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.519 0.160
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
Ar2+ Argon diatomic cation rArAr 2.320 2.475 0.155
S3 Sulfur trimer rSS 1.917 2.070 0.153
Na2 Sodium diatomic rNaNa 3.079 2.926 -0.153
Na2 Sodium diatomic rNaNa 3.079 2.926 -0.153
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
Mg2 Magnesium diatomic rMgMg 3.891 3.749 -0.142
Si2H2 disilyne rSiSi 2.215 2.082 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
CaO Calcium monoxide rOCa 1.822 1.952 0.130
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
N2 Nitrogen diatomic rNN 1.213 1.092 -0.120
CaS Calcium sulfide rSCa 2.318 2.433 0.115
SeO3 selenium trioxide rSeO 1.688 1.574 -0.114
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
Si2H2 disilyne rSiSi 2.215 2.104 -0.112
ClF3 Chlorine trifluoride rFCl 1.597 1.706 0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.706 0.109
S4 Sulfur tetramer rSS 2.155 2.047 -0.108
PF3 Phosphorus trifluoride rFP 1.561 1.668 0.107
N2 Nitrogen diatomic rNN 1.098 1.201 0.103
N2 Nitrogen diatomic rNN 1.098 1.201 0.103
CaH Calcium monohydride rCaH 2.003 2.095 0.092
K2 Potassium diatomic rKK 3.905 3.815 -0.090
NF3 Nitrogen trifluoride rNF 1.365 1.454 0.089
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
FNO Nitrosyl fluoride rNF 1.512 1.427 -0.085
FNO Nitrosyl fluoride rNF 1.512 1.427 -0.085
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.267 0.076
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
FNO2 Nitryl fluoride rNF 1.467 1.396 -0.071
CaC Calcium monocarbide rCCa 2.302 2.371 0.070
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
B4H10 Tetraborane(10) rHB 1.484 1.415 -0.069
CO Carbon monoxide rCO 1.128 1.197 0.069
CaBr Calcium monobromide rCaBr 2.594 2.660 0.067
BN boron nitride rBN 1.325 1.260 -0.065
C4H8O2 Ethyl acetate rCO 1.448 1.512 0.064
B4H10 Tetraborane(10) rHB 1.315 1.251 -0.064
C2 Carbon diatomic rCC 1.243 1.305 0.063
NaLi lithium sodium rLiNa 2.889 2.827 -0.062
H2O2 Hydrogen peroxide rOO 1.475 1.413 -0.062
F2+ flourine diatomic cation rFF 1.322 1.261 -0.061
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
CH2O2 Dioxirane rOO 1.516 1.456 -0.060
B2 Boron diatomic rBB 1.590 1.649 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.476 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
C3H3NO Isoxazole rCC 1.356 1.303 -0.053
F2 Fluorine diatomic rFF 1.412 1.359 -0.053
O3 Ozone rOO 1.278 1.226 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CH3ONO Methyl nitrite rNO 1.398 1.346 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.478 -0.052
HOF Hypofluorous acid rFO 1.442 1.390 -0.052
C2H2+ acetylene cation rCC 1.253 1.305 0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.479 -0.051
KrF2 Krypton difluoride rFKr 1.875 1.825 -0.050
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
156 molecules.