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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 B1B95/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.415 0.340
C2H4O3 trioxolane124 rCN 1.303 2.164 0.861
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
C4H10O Methyl propyl ether rCH 1.099 1.398 0.299
C4H6 1-Methylcyclopropene rCH 1.085 4.201 3.116
C4H6 1-Methylcyclopropene rCH 1.087 3.405 2.318
C4H6 1-Methylcyclopropene rCC 1.476 2.250 0.774
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.752 0.654
C4H6 1-Methylcyclopropene rCH 1.070 1.501 0.431
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.498 0.198
CH3SO2NH2 methanesulfonamide rCN 1.207 1.670 0.464
He2+ helium diatomic cation rHeHe 1.081 1.186 0.105
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
Ne2 Neon diatomic rNeNe 3.100 2.922 -0.178
ClOOCl Dichlorine dioxide rOO 1.426 1.315 -0.111
Ar2 Argon diatomic rArAr 3.758 4.038 0.280
Ar2+ Argon diatomic cation rArAr 2.320 2.582 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
HSSSH trisulfane rHS 1.344 2.074 0.731
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.220 2.068 -0.152
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
27 molecules.