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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=FULL/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2S Dimethyl sulfone rSO 1.431 1.593 0.162
C2H6O2S Dimethyl sulfone rCS 1.777 1.909 0.132
CH3Cl Methyl chloride rCCl 1.785 1.922 0.137
CH3SH Methanethiol rCS 1.818 1.926 0.108
CH2BrCl Methane, bromochloro- rCCl 1.755 1.911 0.156
CH3CH2SH ethanethiol rCS 1.820 1.931 0.111
CH2Cl2 Methylene chloride rCCl 1.767 1.895 0.128
CH2NOH formaldoxime rNO 1.408 1.512 0.104
C2H4O Ethylene oxide rCO 1.425 1.529 0.103
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
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.852 0.123
C2H2N2O Furazan rNO 1.373 1.501 0.128
CH2BrF Methane, bromofluoro- rCBr 1.915 2.035 0.120
CH2FI fluoroiodomethane rCI 2.140 2.242 0.102
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
C2H4S Thiirane rCS 1.815 1.971 0.156
CI4 tetraiodomethane rCI 2.157 2.259 0.102
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.471 0.372
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
CH3NO nitrosomethane rNO 1.211 1.320 0.109
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.934 0.155
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.747 0.109
GaAs Gallium arsenide rGaAs 2.530 2.679 0.149
BeO beryllium oxide rBeO 1.331 1.606 0.275
CaO Calcium monoxide rOCa 1.822 2.005 0.183
CFCl chlorofluoromethylene rCCl 1.714 2.016 0.302
HCCl Chloromethylene rCCl 1.696 1.910 0.214
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.857 0.153
OH- hydroxide anion rOH 0.964 1.066 0.102
NHCl2 dichloroamine rNCl 1.760 1.954 0.194
CBr Carbon monobromide rCBr 1.821 1.982 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.195 0.162
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.325 0.287
CH2Cl chloromethyl radical rCCl 1.691 1.831 0.140
SeO2 Selenium dioxide rSeO 1.607 1.727 0.120
SO2 Sulfur dioxide rSO 1.432 1.638 0.206
SO3 Sulfur trioxide rSO 1.418 1.608 0.190
LiCl lithium chloride rLiCl 2.021 2.122 0.101
NaI Sodium Iodide rNaI 2.711 2.841 0.129
KH Potassium hydride rKH 2.243 2.402 0.160
Br2 Bromine diatomic rBrBr 2.281 2.514 0.233
F2+ flourine diatomic cation rFF 1.322 1.466 0.144
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
SF4 Sulfur tetrafluoride rSF 1.545 1.672 0.127
AsCl3 Arsenous trichloride rClAs 2.166 2.343 0.178
CaBr2 Calcium dibromide rCaBr 2.616 2.841 0.225
PBr3 Phosphorus tribromide rPBr 2.220 2.455 0.235
ClF Chlorine monofluoride rFCl 1.628 1.779 0.150
ClF3 Chlorine trifluoride rFCl 1.597 1.824 0.228
ClF3 Chlorine trifluoride rFCl 1.697 1.921 0.224
HOCl hypochlorous acid rClO 1.697 1.868 0.171
FNO2 Nitryl fluoride rNF 1.467 1.593 0.126
NCl3 nitrogen trichloride rNCl 1.754 1.997 0.244
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
GeS Germanium monosulfide rSGe 2.012 2.186 0.174
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
SiSe Silicon Monoselenide rSiSe 2.058 2.250 0.192
ClOOCl Dichlorine dioxide rOCl 1.704 1.909 0.205
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
Ar2 Argon diatomic rArAr 3.758 4.081 0.323
Ar2+ Argon diatomic cation rArAr 2.320 2.598 0.278
S3 Sulfur trimer rSS 1.917 2.183 0.266
H2S2 Disulfane rSS 2.056 2.338 0.281
SiH3Br bromosilane rSiBr 2.210 2.374 0.164
SiH3Cl chlorosilane rSiCl 2.051 2.220 0.169
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
XeF2 Xenon difluoride rFXe 1.974 2.967 0.993
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.672 0.133
XeF4 Xenon tetrafluoride rFXe 1.935 2.813 0.878
KrF2 Krypton difluoride rFKr 1.875 2.632 0.757
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
SF2 sulfur difluoride rSF 1.587 1.705 0.118
SO Sulfur monoxide rSO 1.481 1.629 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.407 0.367
HSSSH trisulfane rSS 2.053 2.328 0.275
BrCl Bromine monochloride rClBr 2.136 2.394 0.258
CrH Chromium hydride rHCr 1.655 1.775 0.120
NBr nitrogen monobromide rNBr 1.765 1.888 0.123
NH2SH Thiohydroxylamine rNS 1.719 1.848 0.129
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
IO Iodine monoxide rIO 1.868 1.984 0.116
H2O3 Hydrogen trioxide rOO 1.428 1.542 0.114
SiBr Silicon monobromide rSiBr 2.209 2.419 0.210
SiBr+ Silicon monobromide cation rSiBr 2.095 2.292 0.196
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
BH3PH3 borane phosphine rBP 1.937 2.081 0.144
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
GeO Germanium monoxide rOGe 1.625 2.058 0.433
S2 Sulfur diatomic rSS 1.889 2.141 0.252
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
K2 Potassium diatomic 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
C5H6 Propellane rCC 1.596 1.733 0.137
HOSH hydrogen thioperoxide rSO 1.662 1.805 0.143
SFCl Sulfur chloride fluoride rSCl 1.994 2.321 0.327
SFCl Sulfur chloride fluoride rFS 1.606 1.713 0.107
126 molecules.