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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 CBS-Q

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SH Methanethiol rCS 1.818 1.622 -0.196
C3H3NO Isoxazole rCH 1.075 1.430 0.355
C2H4O3 trioxolane124 rCN 1.303 2.158 0.854
C5H6 1,3-Cyclopentadiene rCC 1.340 3.313 1.973
C5H6 1,3-Cyclopentadiene rCC 1.460 1.077 -0.383
C5H6 1,3-Cyclopentadiene rCC 1.540 1.330 -0.210
C4H10O Methyl propyl ether rCC 1.530 1.089 -0.441
C4H10O Methyl propyl ether rCH 1.099 1.390 0.291
C4H6 1-Methylcyclopropene rCH 1.085 4.192 3.107
C4H6 1-Methylcyclopropene rCH 1.087 3.419 2.332
C4H6 1-Methylcyclopropene rCC 1.476 2.250 0.774
C4H6 1-Methylcyclopropene rCH 1.087 1.810 0.723
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.098 1.754 0.656
C4H6 1-Methylcyclopropene rCH 1.070 1.499 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.498 0.198
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.443
HCP+ Phosphaethyne cation rCP 1.601 1.077 -0.525
F2+ flourine diatomic cation rFF 1.322 1.216 -0.106
FNO Nitrosyl fluoride rNF 1.512 1.378 -0.134
FNO2 Nitryl fluoride rNF 1.467 1.337 -0.130
CaBr Calcium monobromide rCaBr 2.594 2.709 0.116
LiK Lithium Potassium rLiK 3.270 3.428 0.158
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
Ne2 Neon diatomic rNeNe 3.100 2.996 -0.104
NaLi lithium sodium rLiNa 2.889 2.999 0.110
NaO sodium monoxide rONa 2.052 1.927 -0.125
Ar2+ Argon diatomic cation rArAr 2.320 2.515 0.195
SeO3 selenium trioxide rSeO 1.688 1.564 -0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
HSSSH trisulfane rHS 1.344 2.061 0.718
CrH Chromium hydride rHCr 1.655 1.801 0.146
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
CaH Calcium monohydride rCaH 2.003 2.112 0.109
FOO Dioxygen monofluoride radical rFO 1.649 2.896 1.247
S4 Sulfur tetramer rSS 2.155 1.987 -0.168
CaS Calcium sulfide rSCa 2.318 2.509 0.191
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium diatomic rKK 3.905 4.163 0.258
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
45 molecules.