return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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=FULL/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3SH Methanethiol rCS 1.818 1.926 0.108
CH2BrCl Methane, bromochloro- rCCl 1.755 1.911 0.156
CH2NOH formaldoxime rNO 1.408 1.512 0.104
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.937 0.139
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.814 0.108
ClCOClCO Oxalyl chloride rCCl 1.744 1.929 0.185
CHCCH2CH3 1-Butyne rCC 1.457 1.563 0.106
CH2BrF Methane, bromofluoro- rCBr 1.915 2.035 0.120
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.926 0.119
HCCCl Chloroacetylene rCCl 1.637 1.749 0.113
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.545 0.138
GaAs Gallium arsenide rGaAs 2.530 2.679 0.149
BeO beryllium oxide rBeO 1.331 1.606 0.275
CFCl chlorofluoromethylene rCCl 1.714 2.016 0.302
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.857 0.153
HNCS Isothiocyanic acid rCN 1.207 1.657 0.450
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.359
OH- hydroxide anion rOH 0.964 1.066 0.102
CBr Carbon monobromide rCBr 1.821 1.982 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.195 0.162
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
LiCl lithium chloride rLiCl 2.021 2.122 0.101
KH Potassium hydride rKH 2.243 2.402 0.160
O2 Oxygen diatomic rOO 1.208 1.362 0.154
O2- oxygen diatomic anion rOO 1.350 1.470 0.120
Cl2 Chlorine diatomic rClCl 1.988 2.285 0.297
F2SO Thionyl Fluoride rFS 1.585 1.737 0.151
F2SO Thionyl Fluoride rOS 1.413 1.553 0.140
AsCl3 Arsenous trichloride rClAs 2.166 2.343 0.178
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.235
ClF3 Chlorine trifluoride rFCl 1.597 1.824 0.228
ClF3 Chlorine trifluoride rFCl 1.697 1.921 0.224
FNO2 Nitryl fluoride rNF 1.467 1.593 0.126
O3 Ozone rOO 1.278 1.409 0.131
NO+ nitric oxide cation rNO 1.066 1.533 0.468
NO2 Nitrogen dioxide rNO 1.193 1.309 0.116
SCl2 Sulfur dichloride rSCl 2.013 2.305 0.293
NS Mononitrogen monosulfide rNS 1.497 1.620 0.123
NSe Nitrogen monoselenide rNSe 1.652 1.762 0.110
SiP Silicon monophosphide rSiP 2.078 2.244 0.167
P2 Phosphorus diatomic rPP 1.893 2.054 0.161
As4 Arsenic tetramer rAsAs 2.435 2.662 0.227
ClOOCl Dichlorine dioxide rOCl 1.704 1.909 0.205
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
Ar2 Argon dimer rArAr 3.758 4.081 0.323
H2S2 Disulfane rSS 2.056 2.338 0.281
SiH3Br bromosilane rSiBr 2.210 2.374 0.164
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.672 0.133
TiH Titanium monohydride rHTi 1.785 1.898 0.113
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.408 0.378
SF5Cl sulfur chloropentafluoride rFS 1.576 1.680 0.104
SO Sulfur monoxide rSO 1.481 1.629 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.407 0.367
CrH Chromium hydride rHCr 1.655 1.775 0.120
NBr nitrogen monobromide rNBr 1.765 1.888 0.123
Be2 Beryllium diatomic rBeBe 2.460 4.380 1.920
PO Phosphorus monoxide rPO 1.476 1.849 0.373
CaH Calcium monohydride rCaH 2.003 2.205 0.202
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
SiBr Silicon monobromide rSiBr 2.209 2.419 0.210
SCl sulfur monochloride rSCl 1.975 2.195 0.220
SF Monosulfur monofluoride rSF 1.599 1.706 0.107
GaCl Gallium monochloride rClGa 2.202 2.320 0.118
FSN Thiazyl fluoride rFS 1.643 1.794 0.151
BBr Boron monobromide rBBr 1.888 2.012 0.124
TiCl Titanium Monochloride rClTi 2.265 2.388 0.123
CaS Calcium sulfide rSCa 2.318 2.627 0.309
S2N2 Disulfur dinitride rNS 1.642 2.472 0.831
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
K2 Potassium dimer rKK 3.905 4.212 0.307
AsN Arsenic mononitride rNAs 1.618 1.787 0.168
Mg2 Magnesium diatomic rMgMg 3.891 5.029 1.138
80 molecules.