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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 BLYP/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.034 -0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
CCl4 Carbon tetrachloride rCCl 1.767 1.878 0.111
CHCl3 Chloroform rCCl 1.762 1.880 0.118
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.991 0.192
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.650 0.165
C2H6O2S Dimethyl sulfone rSO 1.431 1.610 0.179
C2H6O2S Dimethyl sulfone rCS 1.777 1.954 0.177
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.895 0.128
CH3Cl Methyl chloride rCCl 1.785 1.924 0.139
CH3I methyl iodide rCI 2.136 2.241 0.105
CH3SH Methanethiol rCS 1.818 1.934 0.116
CH2BrCl Methane, bromochloro- rCCl 1.755 1.914 0.159
CH3CH2Cl Ethyl chloride rCCl 1.789 1.944 0.155
CH2CHCl Ethene, chloro- rCCl 1.726 1.863 0.137
CH3CH2SH ethanethiol rCS 1.820 1.947 0.127
CH2Cl2 Methylene chloride rCCl 1.772 1.894 0.121
CH3SCH3 Dimethyl sulfide rCS 1.802 1.923 0.121
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.959 0.161
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.950 0.101
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.911 0.145
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.836 0.126
CH3COCl Acetyl Chloride rCCl 1.798 2.016 0.218
CCl2O Phosgene rCCl 1.737 1.895 0.159
CHF2Cl difluorochloromethane rCCl 1.747 1.970 0.223
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
CF3Br Bromotrifluoromethane rCBr 1.923 2.033 0.109
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.898 0.135
CF2Cl2 difluorodichloromethane rCCl 1.744 1.919 0.175
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.181 0.155
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.964 0.183
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.946 0.153
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.923 0.147
CHClCCl2 Trichloroethylene rCCl 1.714 1.830 0.116
CHClCCl2 Trichloroethylene rCCl 1.720 1.835 0.115
CHClCCl2 Trichloroethylene rCCl 1.712 1.813 0.101
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.810 0.104
ClCOClCO Oxalyl chloride rCCl 1.744 1.923 0.179
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.969 0.179
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.949 0.151
CHCCH2CH3 1-Butyne rCC 1.457 1.566 0.109
C3H7SH 1-Propanethiol rCS 1.820 1.946 0.126
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.941 0.151
CH3CHNOH Acetaldoxime rNO 1.408 1.511 0.103
C6H5Cl chlorobenzene rCCl 1.725 1.859 0.134
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.943 0.163
C4H8S Thiophene, tetrahydro- rCS 1.835 1.950 0.115
C4H4S Thiophene rCS 1.714 1.828 0.114
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.833 0.116
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.852 0.134
C3H6S Thietane rCS 1.847 1.973 0.126
C3H3NO Isoxazole rNO 1.399 1.524 0.125
C3H6S3 1,3,5-Trithiane rCS 1.801 1.917 0.116
CH2BrF Methane, bromofluoro- rCBr 1.915 2.054 0.139
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
C2H4S Thiirane rCS 1.815 1.970 0.155
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.974 0.171
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.942 0.146
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.949 0.130
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.584 0.170
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.981 0.168
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.936 0.129
CH2FCl fluorochloromethane rCCl 1.762 1.961 0.199
CH3OCl methyl hypochlorite rOCl 1.674 1.883 0.209
CHFClBr fluorochlorobromomethane rCCl 1.745 1.941 0.196
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.926 0.127
CH3NO3 Methyl nitrate rNO 1.402 1.558 0.156
C5H6S Thiophene, 3-methyl- rCS 1.714 1.828 0.114
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.934 0.130
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.925 0.121
CH3ONO Methyl nitrite rNO 1.398 1.550 0.152
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.303 0.265
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.931 0.121
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.555 0.148
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.945 0.151
GaAs Gallium arsenide rGaAs 2.530 2.650 0.120
CaO Calcium monoxide rOCa 1.822 2.136 0.314
CCl2 dichloromethylene rCCl 1.711 1.915 0.204
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.932 0.121
CFCl chlorofluoromethylene rCCl 1.714 1.998 0.284
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.945 0.129
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.864 0.160
SF6 Sulfur Hexafluoride rSF 1.561 1.704 0.144
ClNO Nitrosyl chloride rNCl 1.975 2.128 0.153
SO2F2 Sulfuryl fluoride rFS 1.530 1.725 0.195
SO2F2 Sulfuryl fluoride rOS 1.405 1.573 0.168
HNCS Isothiocyanic acid rCN 1.207 1.640 0.433
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.900 0.693
OH- hydroxide anion rOH 0.964 1.084 0.120
CCl carbon monochloride rCCl 1.649 1.858 0.208
CBr Carbon monobromide rCBr 1.821 1.969 0.148
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.482 0.100
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.525 0.122
CH3S thiomethoxy rCS 1.791 1.905 0.114
SO2 Sulfur dioxide rSO 1.432 1.614 0.182
SO3 Sulfur trioxide rSO 1.418 1.605 0.187
AlCl3 Aluminum trichloride rAlCl 2.060 2.179 0.119
KCl Potassium Chloride rKCl 2.667 2.813 0.147
I2 Iodine diatomic rII 2.665 2.938 0.273
C2Cl2 dichloroacetylene rCCl 1.612 1.724 0.112
HClO4 perchloric acid rOCl 1.641 2.010 0.369
HClO4 perchloric acid rOCl 1.404 1.686 0.282
HClO4 perchloric acid rOCl 1.414 1.680 0.266
ClFO3 Perchloryl fluoride rFCl 1.598 1.917 0.319
ClFO3 Perchloryl fluoride rClO 1.400 1.674 0.274
PF5 Phosphorus pentafluoride rPF 1.534 1.639 0.105
H2SO4 Sulfuric acid rSO 1.574 1.785 0.211
H2SO4 Sulfuric acid rSO 1.422 1.590 0.168
HNO3 Nitric acid rNO 1.406 1.541 0.135
SOCl2 thionyl chloride rSCl 2.076 2.429 0.353
SOCl2 thionyl chloride rSO 1.443 1.597 0.154
PCl3 Phosphorus trichloride rPCl 2.043 2.288 0.245
Br2 Bromine diatomic rBrBr 2.281 2.503 0.222
KBr Potassium Bromide rKBr 2.821 2.988 0.167
O2 Oxygen diatomic rOO 1.208 1.330 0.122
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
O2- oxygen diatomic anion rOO 1.350 1.457 0.107
Cl2+ chlorine diatomic cation rClCl 1.892 2.204 0.312
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
HNO2 Nitrous acid rNO 1.442 1.574 0.132
F2SO Thionyl Fluoride rFS 1.585 1.762 0.177
F2SO Thionyl Fluoride rOS 1.413 1.577 0.165
NF3 Nitrogen trifluoride rNF 1.365 1.489 0.125
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
AsCl3 Arsenous trichloride rClAs 2.166 2.335 0.170
BrF3 Bromine trifluoride rFBr 1.721 1.895 0.174
BrF3 Bromine trifluoride rFBr 1.810 1.941 0.131
KF Potassium Fluoride rKF 2.171 2.310 0.138
FNO3 Fluorine nitrate rNO 1.507 1.665 0.158
BrF5 bromine pentafluoride rFBr 1.689 1.862 0.173
BrF5 bromine pentafluoride rFBr 1.774 1.904 0.130
IBr Iodine monobromide rBrI 2.469 2.711 0.242
PBr3 Phosphorus tribromide rPBr 2.220 2.447 0.227
SiBr4 Silicon tetrabromide rSiBr 2.183 2.338 0.155
ClF Chlorine monofluoride rFCl 1.628 1.786 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.867 0.270
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.208
HOCl hypochlorous acid rClO 1.691 1.872 0.181
ICl Iodine monochloride rClI 2.321 2.557 0.236
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.176
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.446 0.370
SO2Cl2 Sulfuryl chloride rSO 1.443 1.595 0.152
He2+ helium dimer cation rHeHe 1.081 1.274 0.194
GeCl Germanium monochloride rClGe 2.164 2.293 0.129
CaBr Calcium monobromide rCaBr 2.594 2.872 0.278
S2Cl2 Disulfur dichloride rSCl 2.057 2.358 0.301
S2Cl2 Disulfur dichloride rSS 1.931 2.161 0.230
SiHCl3 Trichlorosilane rSiCl 2.020 2.174 0.154
Cl3PO Phosphoryl chloride rPCl 1.989 2.268 0.279
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.163 0.144
PCl5 Phosphorus pentachloride rPCl 2.020 2.279 0.259
PCl5 Phosphorus pentachloride rPCl 2.124 2.366 0.242
O3 Ozone rOO 1.278 1.401 0.123
OClO Chlorine dioxide rClO 1.470 1.752 0.282
GeCl2 Germanium dichloride rClGe 2.186 2.295 0.109
NO- nitric oxide anion rNO 1.258 1.371 0.113
S8 Octasulfur rSS 2.059 2.308 0.249
SCl2 Sulfur dichloride rSCl 2.013 2.285 0.272
SiF+ silicon monofluoride cation rFSi 1.527 1.628 0.101
LiK Lithium Potassium rLiK 3.270 3.386 0.116
GaP Gallium monophosphide rPGa 2.450 2.324 -0.126
SiP Silicon monophosphide rSiP 2.078 2.200 0.123
PO2 Phosphorus dioxide rPO 1.467 1.607 0.140
CaOH Calcium monohydroxide rOCa 1.976 2.098 0.122
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
P4 Phosphorus tetramer rPP 2.210 2.465 0.255
Se2 Selenium diatomic rSeSe 2.166 2.348 0.182
As4 Arsenic tetramer rAsAs 2.435 2.620 0.185
NCl nitrogen monochloride rNCl 1.611 1.835 0.224
AlS Aluminum sulfide rAlS 2.029 2.141 0.112
PS phosphorus sulfide rPS 1.900 2.064 0.164
ClOOCl Dichlorine dioxide rOCl 1.704 1.996 0.291
SiS silicon monosulfide rSiS 1.929 2.048 0.118
ClNO2 Nitryl chloride rNCl 1.840 2.075 0.235
P2H4 H2PPH2 rPP 2.219 2.435 0.216
H2S2 Disulfane rSS 2.056 2.324 0.268
SiH3Br bromosilane rSiBr 2.210 2.368 0.158
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.162
F3PO Phosphoryl fluoride rFP 1.524 1.640 0.116
F3PO Phosphoryl fluoride rPO 1.436 1.546 0.110
CuF Copper monofluoride rCuF 1.745 1.600 -0.145
CuH Copper monohydride rCuH 1.463 1.796 0.333
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
AlCl Aluminum monochloride rAlCl 2.130 2.285 0.155
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.715 0.176
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.565 0.156
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.738 0.142
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.430 0.400
SF5Cl sulfur chloropentafluoride rFS 1.576 1.721 0.145
N2F2 (Z)-Difluorodiazene rNF 1.384 1.494 0.110
SF2 sulfur difluoride rSF 1.587 1.735 0.148
CaF Calcium monofluoride rFCa 1.967 2.139 0.172
SO Sulfur monoxide rSO 1.481 1.652 0.171
SO Sulfur monoxide rOS 1.500 1.654 0.154
SO+ sulfur monoxide cation rOS 1.424 1.574 0.150
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.403 0.363
F3NO Nitrogen trifluoride oxide rNF 1.431 1.532 0.101
BrCl Bromine monochloride rClBr 2.136 2.377 0.241
BrF Bromine monofluoride rFBr 1.759 1.875 0.116
IF Iodine monofluoride rFI 1.910 2.038 0.129
SiCl Clorosilylidyne rSiCl 2.061 2.252 0.191
NBr nitrogen monobromide rNBr 1.765 1.917 0.152
PO- phosphorus monoxide anion rOP 1.540 1.693 0.153
PO Phosphorus monoxide rPO 1.476 1.599 0.123
CaH Calcium monohydride rCaH 2.003 2.196 0.194
H2O3 Hydrogen trioxide rOO 1.428 1.534 0.106
SiBr Silicon monobromide rSiBr 2.209 2.406 0.197
MgCl magnesium monochloride rMgCl 2.199 2.312 0.113
ClO Monochlorine monoxide rClO 1.596 1.787 0.191
SCl sulfur monochloride rSCl 1.975 2.243 0.268
FO2 Dioxygen monofluoride rOO 1.200 1.347 0.147
CaCl calcium monochloride rClCa 2.437 2.700 0.263
BrO Bromine monoxide rOBr 1.718 1.864 0.146
PF+ phosphorus monofluoride cation rFP 1.500 1.633 0.133
PF phosphorus monofluoride rFP 1.593 1.701 0.108
SF Monosulfur monofluoride rSF 1.599 1.733 0.133
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.870 0.135
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.865 0.137
PCl phosphorus chloride rPCl 2.018 2.254 0.237
FSN Thiazyl fluoride rFS 1.643 1.827 0.184
FSN Thiazyl fluoride rNS 1.448 1.574 0.126
BBr Boron monobromide rBBr 1.888 1.995 0.107
CaS Calcium sulfide rSCa 2.318 2.636 0.319
BCl boron monochloride rBCl 1.719 1.820 0.101
SSO Disulfur monoxide rSS 1.884 2.184 0.300
SSO Disulfur monoxide rSO 1.456 1.632 0.176
OPCl Phosphorus oxychloride rPCl 2.059 2.361 0.302
OPCl Phosphorus oxychloride rPO 1.462 1.572 0.110
S2 Sulfur diatomic rSS 1.889 2.116 0.227
S2+ sulfur dimer cation rSS 1.825 2.027 0.202
S2N2 Disulfur dinitride rNS 1.642 1.859 0.218
K2 Potassium dimer rKK 3.905 4.007 0.102
Mg2 Magnesium diatomic rMgMg 3.891 4.114 0.223
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.918 0.315
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.663 0.258
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.939 0.226
C4H5NO 3-Methylisoxazole rNO 1.403 1.524 0.121
Al2 Aluminum diatomic rAlAl 2.701 2.555 -0.146
ClS2 Sulfur chloride rSCl 2.071 2.395 0.324
ClS2 Sulfur chloride rSS 1.906 2.117 0.211
CaC Calcium monocarbide rCCa 2.302 2.533 0.232
ZnCN Zinc monocyanide rCZn 1.950 1.809 -0.141
249 molecules.