return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 B97D3/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.037 -0.946
C4H4N2O2 Uracil rNH 0.836 1.018 0.182
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.020 0.143
C4H4N2O2 Uracil rCH 0.957 1.087 0.130
CHCl3 Chloroform rCCl 1.762 1.865 0.103
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.970 0.171
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.636 0.151
C2H6O2S Dimethyl sulfone rSO 1.431 1.599 0.168
C2H6O2S Dimethyl sulfone rCS 1.777 1.930 0.153
CH3Cl Methyl chloride rCCl 1.785 1.912 0.126
CH3SH Methanethiol rCS 1.818 1.918 0.100
CH2BrCl Methane, bromochloro- rCBr 1.928 1.088 -0.840
CH2BrCl Methane, bromochloro- rHC 1.115 1.900 0.785
CH2BrCl Methane, bromochloro- rCCl 1.755 1.088 -0.667
CH3CH2Cl Ethyl chloride rCCl 1.789 1.928 0.140
C2H3Cl Ethene, chloro- rCCl 1.726 1.848 0.122
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
CH2Cl2 Methylene chloride rCCl 1.767 1.880 0.113
CH3SCH3 Dimethyl sulfide rCS 1.802 1.907 0.105
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.942 0.144
CH3COCl Acetyl Chloride rCCl 1.798 1.911 0.113
CCl2O Phosgene rCCl 1.737 1.877 0.141
CHF2Cl difluorochloromethane rCCl 1.747 1.863 0.116
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.501 0.453
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.474 1.357
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.186 0.740
CF2Cl2 difluorodichloromethane rCCl 1.744 1.901 0.157
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.919 0.167
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.904 0.128
ClCOClCO Oxalyl chloride rCCl 1.744 1.900 0.156
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.834 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.924 0.134
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.913 0.131
C4H8S Thiophene, tetrahydro- rCC 1.532 3.351 1.819
C4H8S Thiophene, tetrahydro- rCH 1.117 1.896 0.779
C4H8S Thiophene, tetrahydro- rCS 1.835 2.180 0.345
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.864 0.122
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H6S Thietane rCS 1.847 1.956 0.109
C3H3NO Isoxazole rCH 1.075 1.433 0.358
C2H2N2O Furazan rNO 1.373 1.481 0.108
C2H4O3 trioxolane124 rCN 1.303 1.454 0.151
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.927 0.191
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.432 0.104
CH2BrF Methane, bromofluoro- rCBr 1.915 2.042 0.127
CH2FI fluoroiodomethane rCI 2.140 2.271 0.131
C2H4S Thiirane rCS 1.815 1.953 0.138
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CI4 tetraiodomethane rCI 2.157 2.259 0.102
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.931 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.926 0.130
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C4H10O Methyl propyl ether rCH 1.099 1.462 0.363
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
CH2ClI chloroiodomethane rCCl 1.774 1.900 0.126
CH3OCl methyl hypochlorite rOCl 1.674 1.863 0.189
CHFClBr fluorochlorobromomethane rCCl 1.745 1.923 0.178
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.908 0.109
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3ONO Methyl nitrite rNO 1.398 1.535 0.137
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.167 0.129
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.948 0.169
GaAs Gallium arsenide rGaAs 2.530 2.683 0.153
CaO Calcium monoxide rOCa 1.822 2.123 0.301
CuO Copper Monoxide rCuO 1.724 1.575 -0.149
CCl2 dichloromethylene rCCl 1.711 1.818 0.106
CFCl chlorofluoromethylene rCCl 1.714 1.986 0.272
HCCl Chloromethylene rCCl 1.696 1.799 0.102
CF3I trifluoroiodomethane rCI 2.144 2.264 0.120
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.848 0.143
SF6 Sulfur Hexafluoride rSF 1.561 1.692 0.131
ClNO Nitrosyl chloride rNCl 1.975 2.109 0.134
SO2F2 Sulfuryl fluoride rFS 1.530 1.711 0.181
SO2F2 Sulfuryl fluoride rOS 1.405 1.561 0.156
C4H6 1-Methylcyclopropene rCH 1.085 4.225 3.140
C4H6 1-Methylcyclopropene rCH 1.087 3.446 2.359
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
C4H6 1-Methylcyclopropene rCH 1.087 1.846 0.759
C4H6 1-Methylcyclopropene rCH 1.098 1.792 0.694
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.070 1.537 0.467
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.538 0.238
CH3SO2NH2 methanesulfonamide rCN 1.207 1.871 0.664
OH- hydroxide anion rOH 0.964 1.065 0.101
NHCl2 dichloroamine rNCl 1.760 1.931 0.171
CCl carbon monochloride rCCl 1.649 1.767 0.118
CBr Carbon monobromide rCBr 1.821 1.962 0.142
SiH2Cl2 dichlorosilane rSiCl 2.033 2.181 0.148
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.298 0.260
CH2Cl chloromethyl radical rCCl 1.691 1.812 0.121
SO2 Sulfur dioxide rSO 1.432 1.602 0.170
SO3 Sulfur trioxide rSO 1.418 1.592 0.175
SeS Selenium monosulfide rSSe 2.037 2.171 0.134
KCl Potassium Chloride rKCl 2.667 2.810 0.144
I2 Iodine diatomic rII 2.665 2.914 0.248
ClFO3 Perchloryl fluoride rFCl 1.598 1.748 0.150
ClFO3 Perchloryl fluoride rClO 1.400 1.536 0.136
H2SO4 Sulfuric acid rOH 0.970 3.343 2.373
H2SO4 Sulfuric acid rSO 1.574 1.765 0.191
H2SO4 Sulfuric acid rSO 1.422 1.578 0.156
NaI Sodium Iodide rNaI 2.711 2.833 0.121
HNO3 Nitric acid rNO 1.406 1.527 0.121
Br2 Bromine diatomic rBrBr 2.281 2.488 0.207
KBr Potassium Bromide rKBr 2.821 2.973 0.152
O2 Oxygen diatomic rOO 1.208 1.319 0.112
O2+ diatomic oxygen cation rOO 1.116 1.221 0.105
Cl2+ chlorine diatomic cation rClCl 1.892 2.188 0.296
Cl2 Chlorine diatomic rClCl 1.988 2.247 0.259
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
PF3 Phosphorus trifluoride rFP 1.561 1.668 0.107
SF4 Sulfur tetrafluoride rSF 1.545 1.705 0.160
SF4 Sulfur tetrafluoride rSF 1.646 1.764 0.118
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
AsF5 Arsenic pentafluoride rAsF 1.711 1.920 0.209
AsF5 Arsenic pentafluoride rAsF 1.656 1.836 0.180
IBr Iodine monobromide rBrI 2.469 2.692 0.223
CaBr2 Calcium dibromide rCaBr 2.616 2.830 0.214
SiBr4 Silicon tetrabromide rSiBr 2.183 2.320 0.137
ClF Chlorine monofluoride rFCl 1.628 1.768 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.882 0.285
ClF3 Chlorine trifluoride rFCl 1.697 1.882 0.185
HOCl hypochlorous acid rClO 1.697 1.852 0.155
ICl Iodine monochloride rClI 2.321 2.538 0.217
GeCl Germanium monochloride rClGe 2.164 2.293 0.129
CaBr Calcium monobromide rCaBr 2.594 2.879 0.286
SiHCl3 Trichlorosilane rSiCl 2.020 2.123 0.103
NCl3 nitrogen trichloride rNCl 1.754 1.940 0.187
Cl3PO Phosphoryl chloride rPCl 1.989 2.096 0.107
SbCl3 Antimony Trichloride rSbCl 2.333 2.480 0.147
OClO Chlorine dioxide rClO 1.470 1.731 0.261
GeCl2 Germanium dichloride rClGe 2.186 2.292 0.106
NO- nitric oxide anion rNO 1.258 1.363 0.105
SCl2 Sulfur dichloride rSCl 2.013 2.131 0.118
LiK Lithium Potassium rLiK 3.270 3.388 0.118
NO3 Nitrogen trioxide rNO 1.238 1.413 0.176
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
SiC2 Silicon dicarbide rCSi 1.836 1.939 0.103
CaOH Calcium monohydroxide rOCa 1.976 2.223 0.247
P2+ phosphorus diatomic cation rPP 1.986 2.137 0.151
Se2 Selenium diatomic rSeSe 2.166 2.332 0.166
As4 Arsenic tetramer rAsAs 2.435 2.609 0.174
Cu2 Copper diatomic rCuCu 2.220 2.076 -0.143
NCl nitrogen monochloride rNCl 1.611 1.826 0.215
SiSe Silicon Monoselenide rSiSe 2.058 2.165 0.107
Na2Cl2 Disodium dichloride rNaCl 2.584 3.301 0.717
PS phosphorus sulfide rPS 1.900 2.050 0.150
ClOOCl Dichlorine dioxide rOCl 1.704 1.586 -0.119
NaLi lithium sodium rLiNa 2.889 3.026 0.137
NaO sodium monoxide rONa 2.052 1.844 -0.207
SiS silicon monosulfide rSiS 1.929 2.042 0.112
S3 Sulfur trimer rSS 1.917 2.152 0.235
ClNO2 Nitryl chloride rNCl 1.840 1.997 0.157
TeO Tellurium monoxide rOTe 1.825 1.936 0.111
H2S2 Disulfane rSS 2.056 2.309 0.253
SiH3Br bromosilane rSiBr 2.210 2.357 0.147
SiH3Cl chlorosilane rSiCl 2.051 2.205 0.154
SiI4 silicon tetraiodide rSiI 2.432 2.580 0.148
HSiBr monobromosilylene rSiBr 2.237 2.414 0.177
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.533 -0.169
FSSF Difluorodisulfane rSS 1.890 2.228 0.338
FSSF Difluorodisulfane rFS 1.635 1.749 0.114
XeF2 Xenon difluoride rFXe 1.974 2.182 0.207
XeF4 Xenon tetrafluoride rFXe 1.935 2.112 0.177
KrF2 Krypton difluoride rFKr 1.875 2.059 0.184
SF2 sulfur difluoride rSF 1.587 1.722 0.134
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rOS 1.500 1.642 0.142
SO+ sulfur monoxide cation rOS 1.424 1.564 0.140
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.351 0.311
HSSSH trisulfane rHS 1.344 2.298 0.954
HSSSH trisulfane rSS 2.053 2.298 0.245
HSSSH trisulfane rSS 2.054 2.298 0.244
BrCl Bromine monochloride rClBr 2.136 2.364 0.228
PF2 Phosphorus difluoride rPF 1.579 1.686 0.106
IF Iodine monofluoride rFI 1.910 2.021 0.111
HSiCl Chlorosilylene rSiCl 2.067 2.256 0.189
B2F4 Diboron tetrafluoride rBB 1.720 1.508 -0.212
B2F4 Diboron tetrafluoride rBF 1.317 1.444 0.127
SiCl Clorosilylidyne rSiCl 2.061 2.245 0.183
NBr nitrogen monobromide rNBr 1.765 1.901 0.136
NH2SH Thiohydroxylamine rNS 1.719 1.860 0.141
HOI Hypoiodous acid rOI 1.994 2.112 0.118
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
PO- phosphorus monoxide anion rOP 1.540 1.687 0.147
PO Phosphorus monoxide rPO 1.476 1.594 0.118
CaH Calcium monohydride rCaH 2.003 2.207 0.204
SeCl2 Selenium Dichloride rClSe 2.157 2.350 0.193
IO Iodine monoxide rIO 1.868 2.032 0.164
SiBr Silicon monobromide rSiBr 2.209 2.398 0.189
SiBr+ Silicon monobromide cation rSiBr 2.095 2.263 0.167
ClO Monochlorine monoxide rClO 1.596 1.770 0.174
SCl sulfur monochloride rSCl 1.975 2.232 0.257
FOO Dioxygen monofluoride radical rOO 1.200 1.335 0.135
CaCl calcium monochloride rClCa 2.437 2.719 0.282
BrO Bromine monoxide rOBr 1.718 1.847 0.130
BrO+ Bromine monoxide cation rOBr 1.635 1.749 0.114
PF+ phosphorus monofluoride cation rFP 1.500 1.620 0.120
SF Monosulfur monofluoride rSF 1.599 1.720 0.121
GaCl Gallium monochloride rClGa 2.202 2.306 0.105
PCl phosphorus chloride rPCl 2.018 2.149 0.131
FSN Thiazyl fluoride rFS 1.643 1.812 0.169
FSN Thiazyl fluoride rNS 1.448 1.566 0.118
BH3PH3 borane phosphine rBP 1.937 2.046 0.109
S4 Sulfur tetramer rSS 2.155 2.771 0.616
S4 Sulfur tetramer rSS 1.898 2.095 0.197
CaS Calcium sulfide rSCa 2.318 2.631 0.313
SSO Disulfur monoxide rSS 1.884 2.164 0.280
SSO Disulfur monoxide rSO 1.456 1.620 0.164
OPCl Phosphorus oxychloride rPCl 2.059 2.346 0.287
OPCl Phosphorus oxychloride rPO 1.462 1.566 0.104
AlBr Aluminum monobromide rAlBr 2.295 2.428 0.133
S2 Sulfur diatomic rSS 1.889 2.101 0.212
S2+ sulfur diatomic cation rSS 1.825 2.009 0.184
S2N2 Disulfur dinitride rNS 1.642 1.843 0.201
Na2 Sodium diatomic rNaNa 3.079 3.219 0.140
K2 Potassium diatomic rKK 3.905 4.112 0.207
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
AlI Aluminum monoiodide rAlI 2.537 2.699 0.162
Al2 Aluminum diatomic rAlAl 2.701 2.563 -0.138
Si2H2 disilyne rSiSi 2.215 2.343 0.127
ClS2 Sulfur chloride rSS 1.906 2.033 0.127
ClS2 Sulfur chloride rSCl 2.071 2.181 0.110
HOSH hydrogen thioperoxide rSO 1.662 1.810 0.149
SFCl Sulfur chloride fluoride rSCl 1.994 2.295 0.301
SFCl Sulfur chloride fluoride rFS 1.606 1.719 0.113
CaC Calcium monocarbide rCCa 2.302 2.530 0.229
ZnCN Zinc monocyanide rCZn 1.950 1.838 -0.111
236 molecules.