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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 MP4/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
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
CHF2Cl difluorochloromethane rCCl 1.747 1.935 0.188
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.912 0.136
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
CH3CHNOH Acetaldoxime rNO 1.408 1.517 0.109
CH2O2 Dioxirane rOO 1.516 1.629 0.113
C3H6S3 1,3,5-Trithiane rCS 1.801 1.909 0.108
CH2BrF Methane, bromofluoro- rCBr 1.915 2.035 0.120
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.929 0.133
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.926 0.119
HCCCl Chloroacetylene rCCl 1.637 1.749 0.113
CH2FCl fluorochloromethane rCCl 1.762 1.937 0.175
CH3OCl methyl hypochlorite rOCl 1.674 1.871 0.197
CH3OCl methyl hypochlorite rCO 1.389 1.500 0.111
CHFClBr fluorochlorobromomethane rCCl 1.745 1.921 0.176
CH3ONO Methyl nitrite rNO 1.398 1.512 0.114
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.311 0.273
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.546 0.139
GaAs Gallium arsenide rGaAs 2.530 2.680 0.150
BeO beryllium oxide rBeO 1.331 1.606 0.275
CaO Calcium monoxide rOCa 1.822 2.020 0.198
KOH Potassium hydroxide rOK 2.212 2.325 0.114
CCl2 dichloromethylene rCCl 1.711 1.936 0.224
CFCl chlorofluoromethylene rCCl 1.714 2.016 0.302
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.857 0.153
SO2F2 Sulfuryl fluoride rFS 1.530 1.688 0.158
SO2F2 Sulfuryl fluoride rOS 1.405 1.552 0.147
CS carbon monosulfide rCS 1.535 1.676 0.141
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 2.194 0.161
SeO2 Selenium dioxide rSeO 1.607 1.727 0.120
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
KCl Potassium Chloride rKCl 2.667 2.882 0.215
LiCl lithium chloride rLiCl 2.021 2.122 0.101
I2 Iodine diatomic rII 2.665 2.948 0.283
C2Cl2 dichloroacetylene rCCl 1.612 1.744 0.133
KH Potassium hydride rKH 2.243 2.403 0.161
Br2 Bromine diatomic rBrBr 2.281 2.514 0.233
KBr Potassium Bromide rKBr 2.821 3.021 0.200
O2 Oxygen diatomic rOO 1.208 1.362 0.154
O2- oxygen diatomic anion rOO 1.350 1.470 0.120
Cl2+ chlorine diatomic cation rClCl 1.892 2.243 0.351
Cl2 Chlorine diatomic rClCl 1.988 2.285 0.297
HNO2 Nitrous acid rNO 1.442 1.552 0.110
F2SO Thionyl Fluoride rFS 1.585 1.737 0.152
F2SO Thionyl Fluoride rOS 1.413 1.553 0.140
SF4 Sulfur tetrafluoride rSF 1.545 1.672 0.127
AsCl3 Arsenous trichloride rClAs 2.166 2.343 0.178
BrF3 Bromine trifluoride rFBr 1.721 1.835 0.114
KF Potassium Fluoride rKF 2.171 2.316 0.145
BrF5 bromine pentafluoride rFBr 1.689 1.796 0.107
IBr Iodine monobromide rBrI 2.469 2.717 0.248
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.234
ClF3 Chlorine trifluoride rFCl 1.597 1.825 0.229
ClF3 Chlorine trifluoride rFCl 1.697 1.923 0.226
ICl Iodine monochloride rClI 2.321 2.564 0.243
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
FNO2 Nitryl fluoride rNF 1.467 1.593 0.126
S2Cl2 Disulfur dichloride rSS 1.931 2.256 0.325
S2Cl2 Disulfur dichloride rSCl 2.057 2.329 0.272
O3 Ozone rOO 1.278 1.409 0.131
GeCl2 Germanium dichloride rClGe 2.186 2.306 0.120
NO+ nitric oxide cation rNO 1.066 1.533 0.468
NO2 Nitrogen dioxide rNO 1.193 1.309 0.116
S8 Octasulfur rSS 2.059 2.322 0.263
SCl2 Sulfur dichloride rSCl 2.013 2.305 0.292
LiK Lithium Potassium rLiK 3.270 3.490 0.220
NS+ nitrogen sulfide cation rNS 1.440 2.021 0.581
NS Mononitrogen monosulfide rNS 1.497 1.620 0.123
NSe Nitrogen monoselenide rNSe 1.652 1.762 0.111
NaK Sodium Potassium rNaK 3.589 3.695 0.106
SiP Silicon monophosphide rSiP 2.078 2.243 0.166
CaOH Calcium monohydroxide rOCa 1.976 2.098 0.122
Ne2 Neon dimer rNeNe 3.100 2.507 -0.593
P2 Phosphorus diatomic rPP 1.893 2.052 0.159
Se2 Selenium diatomic rSeSe 2.166 2.364 0.198
As4 Arsenic tetramer rAsAs 2.435 2.662 0.227
ClOOCl Dichlorine dioxide rOCl 1.704 1.910 0.206
NaLi lithium sodium rLiNa 2.889 3.001 0.112
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
Ar2 Argon dimer rArAr 3.758 4.094 0.336
Si2 Silicon diatomic rSiSi 2.246 2.419 0.173
BrNO Nitrosyl bromide rNBr 2.140 2.338 0.198
H2S2 Disulfane rSS 2.056 2.337 0.281
CuF Copper monofluoride rCuF 1.745 1.632 -0.113
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 1.673 0.134
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.696 0.100
TiH Titanium monohydride rHTi 1.785 1.893 0.108
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.408 0.378
SF5Cl sulfur chloropentafluoride rFS 1.576 1.680 0.104
SF2 sulfur difluoride rSF 1.587 1.706 0.118
CaF Calcium monofluoride rFCa 1.967 2.230 0.263
SO Sulfur monoxide rOS 1.500 1.691 0.191
SO Sulfur monoxide rSO 1.481 1.629 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.408 0.368
BrCl Bromine monochloride rClBr 2.136 2.394 0.258
CrH Chromium hydride rHCr 1.655 1.766 0.111
NBr nitrogen monobromide rNBr 1.765 1.889 0.124
Be2 Beryllium diatomic rBeBe 2.460 4.394 1.934
PO Phosphorus monoxide rPO 1.476 1.850 0.374
PO- phosphorus monoxide anion rOP 1.540 1.695 0.155
CaH Calcium monohydride rCaH 2.003 2.204 0.202
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
SiBr Silicon monobromide rSiBr 2.209 2.418 0.209
SCl sulfur monochloride rSCl 1.975 2.195 0.220
CaCl calcium monochloride rClCa 2.437 2.703 0.267
PF+ phosphorus monofluoride cation rFP 1.500 1.621 0.121
SF Monosulfur monofluoride rSF 1.599 1.706 0.107
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.869 0.134
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.865 0.137
CSe Carbon monoselenide rCSe 1.676 1.837 0.160
GaCl Gallium monochloride rClGa 2.202 2.321 0.119
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 2.381 0.116
CaS Calcium sulfide rSCa 2.318 2.628 0.310
S2+ sulfur dimer cation rSS 1.825 2.149 0.324
As2 Arsenic diatomic rAsAs 2.103 2.248 0.145
S2N2 Disulfur dinitride rNS 1.642 2.473 0.831
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
K2 Potassium dimer rKK 3.905 4.218 0.312
AsN Arsenic mononitride rNAs 1.618 1.789 0.170
Mg2 Magnesium diatomic rMgMg 3.891 5.053 1.162
139 molecules.