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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 MP2=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.204 3.119
C4H6 1-Methylcyclopropene rCH 1.087 3.407 2.320
Mg2 Magnesium diatomic rMgMg 3.891 6.038 2.148
H2SO4 Sulfuric acid rOH 0.970 2.801 1.831
C4H6 1-Methylcyclopropene rCC 1.476 2.251 0.775
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
S4 Sulfur tetramer rSS 2.155 2.875 0.720
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
S4 Sulfur tetramer rSS 2.155 2.709 0.554
S4 Sulfur tetramer rSS 2.155 2.708 0.553
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.483
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
Ar2 Argon diatomic rArAr 3.758 4.172 0.414
C2H4F2 1,2-difluoroethane rCH 1.093 1.500 0.407
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
GaP Gallium monophosphide rPGa 2.450 2.053 -0.397
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
AlP Aluminum monophosphide rAlP 2.400 2.059 -0.341
C3H3NO Isoxazole rCH 1.075 1.411 0.336
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CaS Calcium sulfide rSCa 2.318 2.588 0.270
CaO Calcium monoxide rOCa 1.822 2.071 0.249
K2 Potassium diatomic rKK 3.905 4.146 0.241
S4 Sulfur tetramer rSS 1.898 2.134 0.236
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
C2H2+ acetylene cation rCH 1.077 1.303 0.226
Si2H2 disilyne rSiSi 2.215 1.991 -0.224
Si2H2 disilyne rSiH 1.668 1.454 -0.214
C4H6 1-Methylcyclopropene rCC 1.300 1.509 0.209
CaBr Calcium monobromide rCaBr 2.594 2.798 0.204
ONNO NO dimer rNN 2.236 2.032 -0.204
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.059 -0.201
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
GaP Gallium monophosphide rPGa 2.250 2.053 -0.197
LiK Lithium Potassium rLiK 3.270 3.461 0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
S3 Sulfur trimer rSS 1.917 2.106 0.189
CaC Calcium monocarbide rCCa 2.302 2.488 0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
GaP Gallium monophosphide rPGa 2.240 2.053 -0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
Si2H2 disilyne rSiH 1.668 1.484 -0.184
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.521 0.162
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CaH Calcium monohydride rCaH 2.003 2.155 0.153
Ar2+ Argon diatomic cation rArAr 2.320 2.469 0.149
CaBr2 Calcium dibromide rCaBr 2.616 2.754 0.138
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.694 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
N2 Nitrogen diatomic rNN 1.098 1.219 0.121
N2 Nitrogen diatomic rNN 1.098 1.219 0.121
KH Potassium hydride rKH 2.243 2.363 0.120
KOH Potassium hydroxide rOK 2.212 2.322 0.110
FSN Thiazyl fluoride rFS 1.643 1.753 0.110
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
Si2H2 disilyne rSiSi 2.215 2.110 -0.105
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
N2 Nitrogen diatomic rNN 1.213 1.115 -0.098
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.699 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
NaLi lithium sodium rLiNa 2.889 2.974 0.085
NaK Sodium Potassium rNaK 3.589 3.673 0.084
VO Vanadium monoxide rVO 1.589 1.507 -0.082
Si2H2 disilyne rSiSi 2.215 2.134 -0.082
SeO3 selenium trioxide rSeO 1.688 1.607 -0.081
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.791 0.078
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
B4H10 Tetraborane(10) rHB 1.484 1.410 -0.074
C2 Carbon diatomic rCC 1.243 1.314 0.071
SO Sulfur monoxide rSO 1.481 1.552 0.071
SO Sulfur monoxide rSO 1.481 1.552 0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
FNO2 Nitryl fluoride rNF 1.467 1.537 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
B4H10 Tetraborane(10) rHB 1.315 1.250 -0.065
FNO Nitrosyl fluoride rNF 1.512 1.576 0.064
C2H2+ acetylene cation rCC 1.253 1.317 0.064
HClO4 perchloric acid rOCl 1.641 1.704 0.063
C4H8O2 Ethyl acetate rCO 1.448 1.508 0.060
ClNO Nitrosyl chloride rNCl 1.975 2.034 0.059
SiP Silicon monophosphide rSiP 2.078 2.137 0.059
KrF2 Krypton difluoride rFKr 1.875 1.934 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
GaP Gallium monophosphide rPGa 2.110 2.053 -0.057
HCF Fluoromethylene rCH 1.138 1.081 -0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
S4 Sulfur tetramer rSS 1.898 1.952 0.054
S4 Sulfur tetramer rSS 1.898 1.952 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.053
F2SO Thionyl Fluoride rFS 1.585 1.639 0.053
F2+ flourine diatomic cation rFF 1.322 1.375 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
S2N2 Disulfur dinitride rNS 1.642 1.694 0.053
OClO Chlorine dioxide rClO 1.470 1.522 0.052
SO Sulfur monoxide rOS 1.500 1.552 0.052
SO Sulfur monoxide rOS 1.500 1.552 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.050
169 molecules.