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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 ROMP2/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CO+ carbon monoxide cation rCO 1.115 1.233 0.117
GaAs Gallium arsenide rGaAs 2.530 2.007 -0.523
OH- hydroxide anion rOH 0.964 1.094 0.130
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
KH Potassium hydride rKH 2.243 2.104 -0.139
N2 Nitrogen diatomic rNN 1.213 1.414 0.201
O2 Oxygen diatomic rOO 1.208 1.308 0.101
HN3 hydrogen azide rNH 0.975 1.083 0.108
OClO Chlorine dioxide rClO 1.470 1.790 0.321
NO2 Nitrogen dioxide rNO 1.193 1.308 0.115
Ne2+ Neon diatomic cation rNeNe 1.765 1.557 -0.208
LiS Lithium monosulfide rLiS 2.150 2.017 -0.133
NaO sodium monoxide rONa 2.052 1.865 -0.186
N3 azide radical rNN 1.181 1.286 0.105
GeH germylidene rGeH 1.588 1.474 -0.114
SO Sulfur monoxide rOS 1.500 1.667 0.167
GaF Gallium monofluoride rFGa 1.774 1.439 -0.335
NBr nitrogen monobromide rNBr 1.765 1.883 0.118
HNO Nitrosyl hydride rNO 1.209 1.322 0.113
MgH magnesium monohydride rMgH 1.730 1.600 -0.129
IO Iodine monoxide rIO 1.868 2.046 0.178
ClO Monochlorine monoxide rClO 1.596 1.752 0.156
SCl sulfur monochloride rSCl 1.975 2.082 0.107
CaCl calcium monochloride rClCa 2.437 2.586 0.149
BrO Bromine monoxide rOBr 1.718 1.844 0.126
GaCl Gallium monochloride rClGa 2.202 1.908 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.058 -0.342
AlP Aluminum monophosphide rAlP 2.260 2.058 -0.202
GeH2 germylene rGeH 1.588 1.478 -0.110
NaS Sodium sulfide rNaS 2.489 2.227 -0.262
30 molecules.