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 MP2/CEP-121G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CCl4 Carbon tetrachloride rCCl 1.767 1.868 0.101
CHCl3 Chloroform rCCl 1.762 1.862 0.100
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.700 0.215
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.905 0.106
C2H6O2S Dimethyl sulfone rSO 1.431 1.653 0.222
C2H6O2S Dimethyl sulfone rCS 1.777 1.901 0.124
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.880 0.113
CH2BrCl Methane, bromochloro- rCCl 1.755 1.870 0.115
CH3CH2Cl Ethyl chloride rCCl 1.789 1.903 0.114
CH2CHCl Ethene, chloro- rCCl 1.726 1.834 0.108
CH3CH2SH ethanethiol rCS 1.820 1.921 0.101
C2H4O Ethylene oxide rCO 1.425 1.539 0.114
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.921 0.123
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.884 0.118
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.824 0.114
CH3COCl Acetyl Chloride rCCl 1.798 1.932 0.134
CCl2O Phosgene rCCl 1.737 1.853 0.116
C3H6O Propylene oxide rCO 1.436 1.546 0.110
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.873 0.108
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.200 0.174
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.923 0.142
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.901 0.108
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.885 0.109
CHClCCl2 Trichloroethylene rCCl 1.720 1.824 0.104
ClCOClCO Oxalyl chloride rCCl 1.744 1.863 0.119
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.926 0.136
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.545 0.103
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.901 0.103
CHCCH2CH3 1-Butyne rCC 1.457 1.568 0.111
C3H7SH 1-Propanethiol rCS 1.820 1.921 0.101
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.898 0.108
CH3CHNOH Acetaldoxime rNO 1.408 1.509 0.101
C6H5Cl chlorobenzene rCCl 1.725 1.842 0.117
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.903 0.123
C4H4S Thiophene rCS 1.714 1.821 0.107
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.828 0.110
CH2O2 Dioxirane rOO 1.516 1.641 0.125
C3H6S Thietane rCS 1.847 1.956 0.109
C3H6S3 1,3,5-Trithiane rCS 1.801 1.903 0.102
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.526 0.105
C2H4S Thiirane rCS 1.815 1.949 0.134
ClCN chlorocyanogen rCCl 1.629 1.737 0.108
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.939 0.136
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.902 0.106
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.923 0.104
C5H6 1,3-Cyclopentadiene rCC 1.340 3.394 2.054
C5H6 1,3-Cyclopentadiene rCC 1.460 1.092 -0.368
C5H6 1,3-Cyclopentadiene rCC 1.540 1.385 -0.155
CH3COF Acetyl fluoride rCF 1.348 1.478 0.130
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.930 0.117
HCCCl Chloroacetylene rCCl 1.637 1.741 0.104
CH3OCl methyl hypochlorite rOCl 1.674 1.860 0.186
CH3OCl methyl hypochlorite rCO 1.389 1.497 0.108
CHFClBr fluorochlorobromomethane rCCl 1.745 1.853 0.108
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.903 0.104
C5H6S Thiophene, 3-methyl- rCS 1.714 1.823 0.109
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.911 0.107
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.265 0.227
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.903 0.109
CaO Calcium monoxide rOCa 1.822 1.977 0.155
SiF2 Silicon difluoride rFSi 1.590 1.740 0.150
HFCO formyl fluoride rCF 1.338 1.452 0.114
CCl2 dichloromethylene rCCl 1.711 1.863 0.151
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.919 0.108
CFCl chlorofluoromethylene rCCl 1.714 1.867 0.153
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.930 0.114
FCO Carbonyl fluoride rCF 1.326 1.459 0.133
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.809 0.104
SF6 Sulfur Hexafluoride rSF 1.561 1.787 0.226
ClNO Nitrosyl chloride rNCl 1.975 2.187 0.212
SO2F2 Sulfuryl fluoride rFS 1.530 1.834 0.304
SO2F2 Sulfuryl fluoride rOS 1.405 1.570 0.165
HNCS Isothiocyanic acid rCN 1.207 1.654 0.447
HNCS Isothiocyanic acid rCS 1.567 1.229 -0.338
CH3SO2NH2 methanesulfonamide rCN 1.207 1.837 0.630
CF Fluoromethylidyne rCF 1.276 1.381 0.105
CCl carbon monochloride rCCl 1.649 1.812 0.163
CBr Carbon monobromide rCBr 1.821 1.948 0.127
SiH2Cl2 dichlorosilane rSiCl 2.033 2.201 0.168
SeO2 Selenium dioxide rSeO 1.607 1.736 0.129
SO2 Sulfur dioxide rSO 1.432 1.641 0.209
SO3 Sulfur trioxide rSO 1.418 1.622 0.205
AlCl3 Aluminum trichloride rAlCl 2.060 2.188 0.128
KCl Potassium Chloride rKCl 2.667 2.903 0.236
I2 Iodine diatomic rII 2.665 2.836 0.170
C2Cl2 dichloroacetylene rCCl 1.612 1.741 0.129
HClO4 perchloric acid rOCl 1.641 1.997 0.356
HClO4 perchloric acid rOCl 1.404 1.663 0.259
HClO4 perchloric acid rOCl 1.414 1.644 0.230
ClFO3 Perchloryl fluoride rFCl 1.598 2.241 0.643
ClFO3 Perchloryl fluoride rClO 1.400 1.639 0.239
NaBr Sodium Bromide rNaBr 2.502 2.610 0.108
PF5 Phosphorus pentafluoride rPF 1.534 1.707 0.173
PF5 Phosphorus pentafluoride rFP 1.577 1.725 0.148
H2SO4 Sulfuric acid rSO 1.574 1.842 0.268
H2SO4 Sulfuric acid rSO 1.422 1.593 0.171
KH Potassium hydride rKH 2.243 2.459 0.217
SOCl2 thionyl chloride rSCl 2.076 2.448 0.372
SOCl2 thionyl chloride rSO 1.443 1.564 0.121
PCl3 Phosphorus trichloride rPCl 2.043 2.260 0.217
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
KBr Potassium Bromide rKBr 2.821 3.091 0.270
O2 Oxygen diatomic rOO 1.208 1.345 0.137
O2- oxygen diatomic anion rOO 1.350 1.478 0.128
Cl2+ chlorine diatomic cation rClCl 1.892 2.190 0.298
Cl2 Chlorine diatomic rClCl 1.988 2.219 0.231
F2O Difluorine monoxide rFO 1.405 1.511 0.106
F2SO Thionyl Fluoride rFS 1.585 1.863 0.278
F2SO Thionyl Fluoride rOS 1.413 1.546 0.133
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
PF3 Phosphorus trifluoride rFP 1.561 1.739 0.178
SF4 Sulfur tetrafluoride rSF 1.545 1.767 0.222
SF4 Sulfur tetrafluoride rSF 1.646 1.838 0.192
SiF4 Silicon tetrafluoride rSiF 1.554 1.670 0.116
AsCl3 Arsenous trichloride rClAs 2.166 2.330 0.164
BrF3 Bromine trifluoride rFBr 1.721 1.889 0.168
BrF3 Bromine trifluoride rFBr 1.810 1.962 0.152
FNO Nitrosyl fluoride rNF 1.512 1.687 0.175
FNO3 Fluorine nitrate rNO 1.507 1.779 0.272
FNO3 Fluorine nitrate rFO 1.409 1.522 0.113
BrF5 bromine pentafluoride rFBr 1.689 1.914 0.225
BrF5 bromine pentafluoride rFBr 1.774 1.952 0.178
IBr Iodine monobromide rBrI 2.469 2.644 0.175
PBr3 Phosphorus tribromide rPBr 2.220 2.417 0.197
SiBr4 Silicon tetrabromide rSiBr 2.183 2.340 0.157
ClF3 Chlorine trifluoride rFCl 1.697 1.963 0.266
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.194
HOCl hypochlorous acid rClO 1.691 1.852 0.161
ICl Iodine monochloride rClI 2.321 2.506 0.185
Cl2O Dichlorine monoxide rClO 1.696 1.884 0.188
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.423 0.347
SO2Cl2 Sulfuryl chloride rSO 1.443 1.583 0.140
GeCl Germanium monochloride rClGe 2.164 2.334 0.170
FNO2 Nitryl fluoride rNF 1.467 1.658 0.191
CaBr Calcium monobromide rCaBr 2.594 2.844 0.251
N2O Nitrous oxide rNN 1.128 1.243 0.115
S2Cl2 Disulfur dichloride rSS 1.931 2.196 0.265
S2Cl2 Disulfur dichloride rSCl 2.057 2.276 0.219
SiHCl3 Trichlorosilane rSiCl 2.020 2.189 0.169
Cl3PO Phosphoryl chloride rPCl 1.989 2.241 0.252
Cl3PO Phosphoryl chloride rPO 1.455 1.573 0.118
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.185 0.166
PCl5 Phosphorus pentachloride rPCl 2.020 2.256 0.236
PCl5 Phosphorus pentachloride rPCl 2.124 2.352 0.228
OClO Chlorine dioxide rClO 1.470 1.711 0.242
GeCl2 Germanium dichloride rClGe 2.186 2.322 0.136
SiO Silicon monoxide rSiO 1.510 1.626 0.116
NO+ nitric oxide cation rNO 1.066 1.174 0.108
S8 Octasulfur rSS 2.059 2.273 0.214
N2O4 Dinitrogen tetroxide rNN 1.782 1.993 0.211
N2O3 Dinitrogen trioxide rNN 1.864 2.237 0.373
N2O3 Dinitrogen trioxide rNO 1.142 1.257 0.115
SCl2 Sulfur dichloride rSCl 2.013 2.245 0.232
SiF silicon monofluoride rSiF 1.604 1.763 0.158
SiF+ silicon monofluoride cation rFSi 1.527 1.678 0.151
LiK Lithium Potassium rLiK 3.270 3.519 0.249
NS+ nitrogen sulfide cation rNS 1.440 1.633 0.193
NaK Sodium Potassium rNaK 3.589 3.720 0.131
FO Oxygen monofluoride rFO 1.354 1.521 0.167
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
SiP Silicon monophosphide rSiP 2.078 2.241 0.164
PO2 Phosphorus dioxide rPO 1.467 1.604 0.137
P2 Phosphorus diatomic rPP 1.893 2.096 0.203
P4 Phosphorus tetramer rPP 2.210 2.461 0.251
Se2 Selenium diatomic rSeSe 2.166 2.351 0.185
As4 Arsenic tetramer rAsAs 2.435 2.625 0.190
NCl nitrogen monochloride rNCl 1.611 1.760 0.149
PS phosphorus sulfide rPS 1.900 2.102 0.202
ClOOCl Dichlorine dioxide rOCl 1.704 1.910 0.206
NaLi lithium sodium rLiNa 2.889 2.999 0.110
SiS silicon monosulfide rSiS 1.929 2.073 0.144
Ar2 Argon dimer rArAr 3.758 4.763 1.005
Si2 Silicon diatomic rSiSi 2.246 2.413 0.167
BrNO Nitrosyl bromide rNBr 2.140 2.316 0.176
ClNO2 Nitryl chloride rNCl 1.840 2.026 0.186
P2H4 H2PPH2 rPP 2.219 2.373 0.154
HCF Fluoromethylene rCF 1.305 1.410 0.105
H2S2 Disulfane rSS 2.056 2.275 0.219
SiH3Br bromosilane rSiBr 2.210 2.362 0.152
SiH3Cl chlorosilane rSiCl 2.051 2.221 0.170
F3PO Phosphoryl fluoride rFP 1.524 1.710 0.186
F3PO Phosphoryl fluoride rPO 1.436 1.550 0.114
HOBr Hypobromous acid rBrO 1.834 1.959 0.125
SiH3F monofluorosilane rSiF 1.595 1.738 0.143
SiCl2 Dichlorosilylene rSiCl 2.076 2.263 0.187
AlCl Aluminum monochloride rAlCl 2.130 2.320 0.190
AlF Aluminum monofluoride rAlF 1.654 1.768 0.113
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.826 0.287
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.822 0.226
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.551 0.142
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.314 0.284
SF5Cl sulfur chloropentafluoride rFS 1.576 1.801 0.225
N2F2 (Z)-Difluorodiazene rNF 1.384 1.512 0.128
SF2 sulfur difluoride rSF 1.587 1.777 0.190
HPO HPO rPO 1.512 1.662 0.150
SO Sulfur monoxide rOS 1.500 1.767 0.267
SO Sulfur monoxide rSO 1.481 1.633 0.152
SO+ sulfur monoxide cation rOS 1.424 1.539 0.115
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.432 0.392
F3NO Nitrogen trifluoride oxide rNF 1.431 1.569 0.138
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
BrF Bromine monofluoride rFBr 1.759 1.898 0.139
IF Iodine monofluoride rFI 1.910 2.025 0.115
SiCl Clorosilylidyne rSiCl 2.061 2.272 0.211
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
HNO Nitrosyl hydride rNO 1.209 1.317 0.108
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Be2 Beryllium diatomic rBeBe 2.460 4.726 2.266
PO- phosphorus monoxide anion rOP 1.540 1.716 0.176
CaH Calcium monohydride rCaH 2.003 2.171 0.169
SiBr Silicon monobromide rSiBr 2.209 2.411 0.202
SiF3 Silicon trifluoride radical rFSi 1.565 1.707 0.142
MgCl magnesium monochloride rMgCl 2.199 2.334 0.135
SCl sulfur monochloride rSCl 1.975 2.161 0.185
AsF Arsenic monofluoride rFAs 1.736 1.856 0.120
CaCl calcium monochloride rClCa 2.437 2.662 0.225
PF phosphorus monofluoride rFP 1.593 1.773 0.181
PF+ phosphorus monofluoride cation rFP 1.500 1.679 0.179
SF Monosulfur monofluoride rSF 1.599 1.756 0.156
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.840 0.105
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.837 0.109
PCl phosphorus chloride rPCl 2.018 2.235 0.218
FSN Thiazyl fluoride rFS 1.643 2.027 0.384
BBr Boron monobromide rBBr 1.888 1.999 0.111
CaS Calcium sulfide rSCa 2.318 2.608 0.291
BCl boron monochloride rBCl 1.719 1.839 0.120
SSO Disulfur monoxide rSS 1.884 2.129 0.245
SSO Disulfur monoxide rSO 1.456 1.657 0.200
OPCl Phosphorus oxychloride rPCl 2.059 2.326 0.268
OPCl Phosphorus oxychloride rPO 1.462 1.610 0.148
S2+ sulfur dimer cation rSS 1.825 2.163 0.338
S2 Sulfur diatomic rSS 1.889 2.127 0.238
As2 Arsenic diatomic rAsAs 2.103 2.283 0.181
AlN Aluminum nitride rNAl 1.786 1.904 0.118
S2N2 Disulfur dinitride rNS 1.642 1.939 0.297
K2 Potassium dimer rKK 3.905 4.426 0.520
AsN Arsenic mononitride rNAs 1.618 1.791 0.173
Mg2 Magnesium diatomic rMgMg 3.891 5.234 1.343
Al2 Aluminum diatomic rAlAl 2.701 2.831 0.130
AlC Aluminum carbide rCAl 1.955 2.062 0.107
ClS2 Sulfur chloride rSS 1.906 2.142 0.236
ClS2 Sulfur chloride rSCl 2.071 2.222 0.151
CaC Calcium monocarbide rCCa 2.302 2.496 0.194
NaS Sodium sulfide rNaS 2.489 2.590 0.102
246 molecules.