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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 MP4/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.723 -0.866
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
Mg2 Magnesium diatomic rMgMg 3.891 4.498 0.608
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.106 -0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
Ar2 Argon dimer rArAr 3.758 4.148 0.390
C3H3NO Oxazole rCH 1.075 1.405 0.330
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.517 0.314
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
ClF3 Chlorine trifluoride rFCl 1.597 1.821 0.225
ClF3 Chlorine trifluoride rFCl 1.597 1.821 0.225
BeO beryllium oxide rBeO 1.331 1.528 0.197
Be2 Beryllium diatomic rBeBe 2.460 2.635 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
ClF3 Chlorine trifluoride rFCl 1.697 1.821 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.821 0.125
Na2 Sodium diatomic rNaNa 3.079 3.199 0.120
ScO Scandium monoxide rOSc 1.668 1.775 0.107
C2 Carbon diatomic rCC 1.243 1.344 0.102
AsN Arsenic mononitride rNAs 1.618 1.709 0.091
C3H3NO Oxazole rCN 1.395 1.310 -0.086
NaLi lithium sodium rLiNa 2.889 2.974 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
SO2 Sulfur dioxide rSO 1.432 1.512 0.080
F2SO Thionyl Fluoride rFS 1.585 1.664 0.079
PO Phosphorus monoxide rPO 1.476 1.555 0.079
B2 Boron diatomic rBB 1.590 1.664 0.074
SiF3 Silicon trifluoride radical rFSi 1.565 1.639 0.074
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
SiP Silicon monophosphide rSiP 2.078 2.146 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.066
PS phosphorus sulfide rPS 1.900 1.965 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
LiCl lithium chloride rLiCl 2.021 2.083 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SF Monosulfur monofluoride rSF 1.599 1.659 0.059
LiS Lithium monosulfide rLiS 2.150 2.207 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
BrO Bromine monoxide rOBr 1.718 1.774 0.056
C3 carbon trimer rCC 1.277 1.333 0.056
C3 carbon trimer rCC 1.277 1.333 0.056
NS Mononitrogen monosulfide rNS 1.497 1.553 0.056
HCNO fulminic acid rHC 1.027 1.083 0.056
P2 Phosphorus diatomic rPP 1.893 1.949 0.056
F2SO Thionyl Fluoride rOS 1.413 1.467 0.055
AlC Aluminum carbide rCAl 1.955 2.009 0.054
C2 Carbon diatomic rCC 1.243 1.296 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.682 0.052
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
CS carbon monosulfide rCS 1.535 1.586 0.051
72 molecules.