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 HSEh1PBE/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
C3H8O2 Propylene glycol rCO 1.420 2.697 1.277
C3H8O2 Propylene glycol rCC 1.540 2.625 1.085
C3H8O2 Propylene glycol rOH 1.000 1.517 0.517
C3H8O2 Propylene glycol rCH 1.095 0.985 -0.110
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.630 0.145
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.903 0.104
C2H6O2S Dimethyl sulfone rSO 1.431 1.585 0.154
CH2BrCl Methane, bromochloro- rCCl 1.755 1.865 0.110
CH3CH2Cl Ethyl chloride rCCl 1.789 1.893 0.104
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 2.145 1.053
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 2.764 0.966
CH3CHClCH3 Propane, 2-chloro- rCC 1.522 1.098 -0.424
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.747 -0.102
CH3COCl Acetyl Chloride rCCl 1.798 1.944 0.146
CCl2O Phosgene rCCl 1.737 1.839 0.103
CHF2Cl difluorochloromethane rCCl 1.747 1.896 0.149
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.468 1.936
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.508 1.393
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.173 0.681
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.481 0.433
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.452 1.335
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.866 0.114
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.145 0.119
ClCOClCO Oxalyl chloride rCCl 1.744 1.850 0.106
C3H7SH 1-Propanethiol rSH 1.336 1.123 -0.213
C3H6O 2-Propen-1-ol rOH 0.960 4.117 3.157
C3H6O 2-Propen-1-ol rCH 1.092 3.698 2.606
C3H6O 2-Propen-1-ol rCH 1.091 2.694 1.603
C3H6O 2-Propen-1-ol rCH 1.078 2.472 1.394
C3H6O 2-Propen-1-ol rCH 1.102 2.386 1.284
C3H6O 2-Propen-1-ol rCH 1.096 2.119 1.023
C3H6O 2-Propen-1-ol rCO 1.428 2.107 0.679
C3H6O 2-Propen-1-ol rCC 1.337 1.995 0.658
C3H6O 2-Propen-1-ol rCC 1.502 0.989 -0.513
C4H8S Thiophene, tetrahydro- rCC 1.532 3.324 1.792
C4H8S Thiophene, tetrahydro- rCH 1.117 1.904 0.787
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
C5H8O Cyclopentanone rCC 1.557 2.419 0.862
C2H4S Thiirane rCS 1.815 1.920 0.105
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.912 0.109
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.049 -0.351
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.673 -0.146
CH2FCl fluorochloromethane rCCl 1.762 1.897 0.135
CH3OCl methyl hypochlorite rOCl 1.674 1.819 0.145
CHFClBr fluorochlorobromomethane rCCl 1.745 1.876 0.131
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.250 0.212
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.554 1.428
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.228 -0.282
GaAs Gallium arsenide rGaAs 2.530 2.630 0.100
CaO Calcium monoxide rOCa 1.822 2.096 0.274
CCl2 dichloromethylene rCCl 1.711 1.865 0.153
CFCl chlorofluoromethylene rCCl 1.714 1.934 0.220
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.814 0.110
SO2F2 Sulfuryl fluoride rOS 1.405 1.542 0.137
SO2F2 Sulfuryl fluoride rFS 1.530 1.666 0.136
CH3SO2NH2 methanesulfonamide rCN 1.207 1.776 0.569
CCl carbon monochloride rCCl 1.649 1.821 0.172
CBr Carbon monobromide rCBr 1.821 1.940 0.119
SiH2Cl2 dichlorosilane rSiCl 2.033 2.159 0.126
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.348 0.125
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.628 0.115
SO2 Sulfur dioxide rSO 1.432 1.572 0.140
SO3 Sulfur trioxide rSO 1.418 1.566 0.149
SeS Selenium monosulfide rSSe 2.037 2.179 0.143
HClO4 perchloric acid rOH 0.980 3.310 2.330
HClO4 perchloric acid rOCl 1.414 1.679 0.265
HClO4 perchloric acid rOCl 1.641 1.483 -0.158
ClFO3 Perchloryl fluoride rClO 1.400 1.623 0.223
ClFO3 Perchloryl fluoride rFCl 1.598 1.810 0.212
H2SO4 Sulfuric acid rSO 1.422 1.559 0.137
H2SO4 Sulfuric acid rSO 1.574 1.708 0.134
SOCl2 thionyl chloride rSCl 2.076 2.349 0.273
SOCl2 thionyl chloride rSO 1.443 1.562 0.119
PCl3 Phosphorus trichloride rPCl 2.043 2.232 0.189
Br2 Bromine diatomic rBrBr 2.281 2.455 0.174
Cl2+ chlorine diatomic cation rClCl 1.892 2.143 0.251
Cl2 Chlorine diatomic rClCl 1.988 2.211 0.223
F2SO Thionyl Fluoride rOS 1.413 1.545 0.132
F2SO Thionyl Fluoride rFS 1.585 1.699 0.113
SF4 Sulfur tetrafluoride rSF 1.545 1.668 0.123
AsCl3 Arsenous trichloride rClAs 2.166 2.290 0.125
IBr Iodine monobromide rBrI 2.469 2.655 0.186
PBr3 Phosphorus tribromide rPBr 2.220 2.392 0.171
SiBr4 Silicon tetrabromide rSiBr 2.183 2.294 0.111
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
HOCl hypochlorous acid rClO 1.691 1.814 0.123
ICl Iodine monochloride rClI 2.321 2.504 0.183
Cl2O Dichlorine monoxide rClO 1.696 1.815 0.119
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.338 0.262
SO2Cl2 Sulfuryl chloride rSO 1.443 1.561 0.118
He2+ helium dimer cation rHeHe 1.081 1.225 0.145
GeCl Germanium monochloride rClGe 2.164 2.269 0.105
CaBr Calcium monobromide rCaBr 2.594 2.839 0.245
S2Cl2 Disulfur dichloride rSS 1.931 2.152 0.221
S2Cl2 Disulfur dichloride rSCl 2.057 2.272 0.215
SiHCl3 Trichlorosilane rSiCl 2.020 2.140 0.120
Cl3PO Phosphoryl chloride rPCl 1.989 2.197 0.208
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.126 0.107
PCl5 Phosphorus pentachloride rPCl 2.020 2.209 0.189
PCl5 Phosphorus pentachloride rPCl 2.124 2.309 0.185
OClO Chlorine dioxide rClO 1.470 1.692 0.223
S8 Octasulfur rSS 2.059 2.250 0.191
SCl2 Sulfur dichloride rSCl 2.013 2.232 0.219
LiK Lithium Potassium rLiK 3.270 3.415 0.145
NO3 Nitrogen trioxide rNO 1.238 1.457 0.219
NS Mononitrogen monosulfide rNS 1.497 1.599 0.102
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
PO2 Phosphorus dioxide rPO 1.467 1.577 0.111
P4 Phosphorus tetramer rPP 2.210 2.420 0.210
Se2 Selenium diatomic rSeSe 2.166 2.305 0.139
As4 Arsenic tetramer rAsAs 2.435 2.582 0.147
Cu2 Copper dimer rCuCu 2.220 1.883 -0.337
NCl nitrogen monochloride rNCl 1.611 1.765 0.155
PS phosphorus sulfide rPS 1.900 2.022 0.122
ClOOCl Dichlorine dioxide rOCl 1.704 1.852 0.147
Ar2 Argon dimer rArAr 3.758 3.585 -0.173
ClNO2 Nitryl chloride rNCl 1.840 1.971 0.131
P2H4 H2PPH2 rPP 2.219 2.367 0.148
H2S2 Disulfane rSS 2.056 2.269 0.213
SiH3Br bromosilane rSiBr 2.210 2.333 0.123
SiH3Cl chlorosilane rSiCl 2.051 2.181 0.131
CuF Copper monofluoride rCuF 1.745 1.595 -0.150
SiCl2 Dichlorosilylene rSiCl 2.076 2.216 0.140
AlCl Aluminum monochloride rAlCl 2.130 2.265 0.135
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.540 0.131
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.663 0.124
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.327 0.297
SF2 sulfur difluoride rSF 1.587 1.692 0.104
CaF Calcium monofluoride rFCa 1.967 2.083 0.116
SO+ sulfur monoxide cation rOS 1.424 1.536 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.371 0.331
BrCl Bromine monochloride rClBr 2.136 2.331 0.195
SiCl Clorosilylidyne rSiCl 2.061 2.220 0.158
NBr nitrogen monobromide rNBr 1.765 1.894 0.129
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
PO- phosphorus monoxide anion rOP 1.540 1.656 0.116
CaH Calcium monohydride rCaH 2.003 2.173 0.170
SiBr Silicon monobromide rSiBr 2.209 2.370 0.161
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
SCl sulfur monochloride rSCl 1.975 2.201 0.226
FO2 Dioxygen monofluoride rOO 1.200 1.329 0.129
FO2 Dioxygen monofluoride rFO 1.649 1.531 -0.118
CaCl calcium monochloride rClCa 2.437 2.667 0.230
BrO Bromine monoxide rOBr 1.718 1.832 0.114
PF+ phosphorus monofluoride cation rFP 1.500 1.604 0.104
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.603 0.105
PCl phosphorus chloride rPCl 2.018 2.133 0.115
FSN Thiazyl fluoride rFS 1.643 1.750 0.107
CaS Calcium sulfide rSCa 2.318 2.603 0.286
SSO Disulfur monoxide rSS 1.884 2.103 0.219
SSO Disulfur monoxide rSO 1.456 1.595 0.139
OPCl Phosphorus oxychloride rPCl 2.059 2.296 0.238
S2+ sulfur dimer cation rSS 1.825 1.971 0.146
S2N2 Disulfur dinitride rNS 1.642 1.796 0.154
K2 Potassium dimer rKK 3.905 4.051 0.146
Mg2 Magnesium diatomic rMgMg 3.891 3.641 -0.249
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.613 0.208
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.792 0.189
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.834 0.121
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
ClS2 Sulfur chloride rSCl 2.071 2.308 0.237
ClS2 Sulfur chloride rSS 1.906 2.084 0.178
ONNO NO dimer rNN 2.236 1.844 -0.392
CaC Calcium monocarbide rCCa 2.302 2.469 0.167
ZnCN Zinc monocyanide rCZn 1.950 1.826 -0.123
177 molecules.