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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 mPW1PW91/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.419 0.344
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.400 0.301
CaO Calcium monoxide rOCa 1.822 2.016 0.194
C4H6 1-Methylcyclopropene rCH 1.085 4.214 3.129
C4H6 1-Methylcyclopropene rCH 1.087 3.416 2.329
C4H6 1-Methylcyclopropene rCC 1.476 2.257 0.781
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.504 0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C4H6 1-Methylcyclopropene rCC 1.300 1.500 0.200
CH3SO2NH2 methanesulfonamide rCN 1.207 1.681 0.475
He2+ helium diatomic cation rHeHe 1.081 1.208 0.128
LiK Lithium Potassium rLiK 3.270 3.402 0.132
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Ne2 Neon diatomic rNeNe 3.100 2.578 -0.522
Ar2 Argon diatomic rArAr 3.758 4.078 0.320
Ar2+ Argon diatomic cation rArAr 2.320 2.593 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
HSSSH trisulfane rHS 1.344 2.072 0.728
CaH Calcium monohydride rCaH 2.003 2.115 0.112
FOO Dioxygen monofluoride radical rFO 1.649 1.543 -0.106
CaCl calcium monochloride rClCa 2.437 2.555 0.118
CaS Calcium sulfide rSCa 2.318 2.468 0.150
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
K2 Potassium diatomic rKK 3.905 4.026 0.121
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
CaC Calcium monocarbide rCCa 2.302 2.406 0.104
33 molecules.