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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
C2H4O3 trioxolane124 rCN 1.303 2.176 0.873
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.401 0.302
CaO Calcium monoxide rOCa 1.822 2.016 0.194
C4H6 1-Methylcyclopropene rCH 1.085 4.212 3.127
C4H6 1-Methylcyclopropene rCH 1.087 3.413 2.326
C4H6 1-Methylcyclopropene rCC 1.476 2.256 0.780
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.776 0.678
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.504 0.434
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.472
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
NaO sodium monoxide rONa 2.052 1.922 -0.130
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 0.729
CaH Calcium monohydride rCaH 2.003 2.113 0.110
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.