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IV.D.7. (XVIII.A.2.)

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 B1B95/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.235 4.807
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.445 1.073
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.362 0.932
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
C4H8O2 1,3-Dioxane rCH 1.095 1.434 0.339
Al2 Aluminum diatomic rAlAl 2.701 3.017 0.316
ONNO NO dimer rNN 2.236 1.941 -0.295
SOCl2 thionyl chloride rSCl 2.076 2.347 0.271
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.338 0.262
ClS2 Sulfur chloride rSCl 2.071 2.309 0.238
CaCl calcium monochloride rClCa 2.437 2.670 0.233
ClFO3 Perchloryl fluoride rClO 1.400 1.626 0.226
OClO Chlorine dioxide rClO 1.470 1.694 0.224
Cl2 Chlorine diatomic rClCl 1.988 2.209 0.221
SCl sulfur monochloride rSCl 1.975 2.195 0.220
SCl sulfur monochloride rSCl 1.975 2.195 0.220
S2Cl2 Disulfur dichloride rSS 1.931 2.148 0.217
ClFO3 Perchloryl fluoride rFCl 1.598 1.815 0.217
Ne2 Neon dimer rNeNe 3.100 3.316 0.216
SSO Disulfur monoxide rSS 1.884 2.100 0.215
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
S2Cl2 Disulfur dichloride rSCl 2.057 2.271 0.214
H2S2 HSSH rSS 2.056 2.267 0.210
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
Si2 Silicon diatomic rSiSi 2.246 2.038 -0.208
Cl3PO Phosphoryl chloride rPCl 1.989 2.193 0.204
P4 Phosphorus tetramer rPP 2.210 2.412 0.202
PCl phosphorus chloride rPCl 2.018 2.212 0.195
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
BrCl Bromine monochloride rClBr 2.136 2.327 0.191
S8 Octasulfur rSS 2.059 2.247 0.188
PCl3 Phosphorus trichloride rPCl 2.043 2.228 0.185
PCl5 Phosphorus pentachloride rPCl 2.020 2.204 0.184
Al2 Aluminum diatomic rAlAl 2.701 2.518 -0.183
IBr Iodine monobromide rBrI 2.469 2.645 0.176
CCl carbon monochloride rCCl 1.649 1.822 0.173
CaH Calcium monohydride rHCa 2.003 2.173 0.171
ClS2 Sulfur chloride rSS 1.906 2.076 0.170
S2 Sulfur diatomic rSS 1.889 2.059 0.170
Br2 Bromine diatomic rBrBr 2.281 2.450 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
CCl2 dichloromethylene rCCl 1.711 1.867 0.155
C2H6O2S Dimethyl sulfone rSO 1.431 1.585 0.154
He2+ helium dimer cation rHeHe 1.081 1.234 0.153
SiCl Clorosilylidyne rSiCl 2.061 2.213 0.151
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
SO3 Sulfur trioxide rSO 1.418 1.566 0.149
CHF2Cl difluorochloromethane rCCl 1.747 1.895 0.148
CH3COCl Acetyl Chloride rCCl 1.798 1.946 0.148
P2H4 H2PPH2 rPP 2.219 2.363 0.144
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.629 0.144
SO2 Sulfur dioxide rSO 1.432 1.571 0.139
SSO Disulfur monoxide rSO 1.456 1.595 0.138
SeS Selenium monosulfide rSSe 2.037 2.175 0.138
H2SO4 Sulfuric acid rSO 1.422 1.558 0.136
H2SO4 Sulfuric acid rSO 1.574 1.709 0.135
CH2FCl fluorochloromethane rCCl 1.762 1.897 0.135
SiCl2 Dichlorosilylene rSiCl 2.076 2.211 0.135
ClNO2 Nitryl chloride rNCl 1.840 1.972 0.132
SO Sulfur monoxide rSO 1.481 1.613 0.132
SO Sulfur monoxide rSO 1.481 1.613 0.132
SO Sulfur monoxide rSO 1.481 1.613 0.132
SO Sulfur monoxide rSO 1.481 1.613 0.132
ZnS Zinc sulfide rSZn 2.046 1.917 -0.129
FO2 Dioxygen monofluoride rOO 1.200 1.329 0.129
Se2 Selenium diatomic rSeSe 2.166 2.294 0.128
SiH3Cl chlorosilane rSiCl 2.051 2.176 0.126
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.906 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
HOCl hypochlorous acid rClO 1.691 1.815 0.125
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.899 0.123
SF4 Sulfur tetrafluoride rSF 1.545 1.667 0.122
CaF Calcuium monofluoride rFCa 1.967 2.087 0.120
SiH2Cl2 dichlorosilane rSiCl 2.033 2.153 0.120
Cl2O Dichlorine monoxide rClO 1.696 1.816 0.120
SO2Cl2 Sulfuryl chloride rSO 1.443 1.561 0.118
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
PS phosphorus sulfide rPS 1.900 2.016 0.116
SiHCl3 Trichlorosilane rSiCl 2.020 2.135 0.115
FO2 Dioxygen monofluoride rFO 1.649 1.535 -0.114
SO Sulfur monoxide rOS 1.500 1.613 0.113
SO Sulfur monoxide rOS 1.500 1.613 0.113
SO Sulfur monoxide rOS 1.500 1.613 0.113
SO Sulfur monoxide rOS 1.500 1.613 0.113
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.864 0.112
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.892 0.112
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.902 0.112
Si2 Silicon diatomic rSiSi 2.246 2.356 0.110
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
CO Carbon monoxide rCO 1.128 1.237 0.108
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.911 0.108
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.906 0.107
CH3CH2Cl Ethyl chloride rCCl 1.789 1.893 0.104
CCl2O Phosgene rCCl 1.737 1.841 0.104
C2H4S Thiirane rCS 1.815 1.917 0.102
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.120 0.101
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.914 0.101
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.894 0.100
NS Mononitrogen monosulfide rNS 1.497 1.597 0.100
AlN Aluminum nitride rNAl 1.786 1.688 -0.098
CH3CH2O Ethoxy radical rCC 1.521 1.423 -0.098
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.864 0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
CuH Copper monohydride rHCu 1.463 1.366 -0.097
CuH Copper monohydride rHCu 1.463 1.366 -0.097
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.887 0.097
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.890 0.097
CH2CHCl Ethene, chloro- rCCl 1.726 1.821 0.095
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.822 0.094
MgCl magnesium monochloride rMgCl 2.199 2.293 0.094
CH3Cl Methyl chloride rCCl 1.785 1.879 0.094
C2H6O2S Dimethyl sulfone rCS 1.777 1.870 0.093
SF6 Sulfur Hexafluoride rSF 1.561 1.654 0.093
PO Phosphorus monoxide rPO 1.476 1.569 0.093
Cl3PO Phosphoryl chloride rPO 1.455 1.548 0.093
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.890 0.092
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.810 0.092
SF Monosulfur monofluoride rSF 1.599 1.691 0.091
AlCl3 Aluminum trichloride rAlCl 2.060 2.151 0.091
C6H5Cl chlorobenzene rCCl 1.725 1.816 0.091
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.825 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.810 0.089
C12H8 biphenylene rCC 1.432 1.521 0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.502 0.088
BrF5 bromine pentafluoride rFBr 1.689 1.777 0.088
PCl5 Phosphorus pentachloride rPCl 2.214 2.302 0.088
F3PO Phosphoryl fluoride rPO 1.436 1.522 0.086
C2Cl2 dichloroacetylene rCCl 1.612 1.697 0.086
O2 Oxygen diatomic rOO 1.208 1.293 0.085
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.795 0.085
O2 Oxygen diatomic rOO 1.208 1.292 0.085
NCl nitrogen monochloride rNCl 1.611 1.695 0.084
F3PO Phosphoryl fluoride rPF 1.524 1.608 0.084
ClNO Nitrosyl chloride rNCl 1.975 2.058 0.083
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.899 0.083
HO2 Hydroperoxy radical rOO 1.331 1.412 0.082
SiS silicon monosulfide rSiS 1.929 2.011 0.082
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.848 0.081
K2 Potassium dimer rKK 3.905 3.986 0.081
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.845 0.081
AlS Aluminum sulfide rAlS 2.029 2.110 0.081
FNO3 Fluorine nitrate rNO 1.507 1.587 0.080
NO- nitric oxide anion rNO 1.258 1.338 0.080
NF3 Nitrogen trifluoride rNF 1.365 1.444 0.079
NO- nitric oxide anion rNO 1.258 1.337 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
CH2Cl2 Methylene chloride rCCl 1.772 1.851 0.079
CH3SCH3 Dimethyl sulfide rCS 1.802 1.881 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.898 0.079
BCl boron monochloride rBCl 1.719 1.798 0.079
CH3CH2SH ethanethiol rCS 1.820 1.898 0.078
PF3 Phosphorus trifluoride rPF 1.561 1.639 0.078
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.885 0.078
O3 Ozone rOO 1.278 1.356 0.078
C3H6S Thietane rCS 1.847 1.924 0.077
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.794 0.077
C5H6S Thiophene, 3-methyl- rCS 1.714 1.791 0.077
PF phosphorus monofluoride rPF 1.593 1.669 0.076
C3H7SH 1-Propanethiol rCS 1.820 1.896 0.076
CH3NO3 Methyl nitrate rNO 1.402 1.478 0.076
NaOH sodium hydroxide rNaO 1.950 1.874 -0.076
CH3S thiomethoxy rCS 1.791 1.867 0.076
C4H4S Thiophene rCS 1.714 1.789 0.075
CHCl3 Chloroform rCCl 1.762 1.837 0.075
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.885 0.075
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.874 0.075
CHClCCl2 Trichloroethylene rCCl 1.714 1.789 0.075
PF5 Phosphorus pentafluoride rPF 1.534 1.608 0.074
CH3ONO Methyl nitrite rNO 1.398 1.471 0.073
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.884 0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
CH3SH Methanethiol rCS 1.818 1.890 0.072
C3H3NO Isoxazole rNO 1.399 1.470 0.071
SF4 Sulfur tetrafluoride rSF 1.646 1.717 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
CHClCCl2 Trichloroethylene rCCl 1.720 1.791 0.071
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.473 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
C4H5NO 3-Methylisoxazole rNO 1.403 1.472 0.069
C4H8S Thiophene, tetrahydro- rCS 1.835 1.903 0.068
N2F2 (Z)-Difluorodiazene rNF 1.384 1.451 0.067
CCl4 Carbon tetrachloride rCCl 1.767 1.834 0.067
FO Oxygen monofluoride rFO 1.354 1.421 0.067
HNO3 Nitric acid rNO 1.406 1.473 0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.474 0.067
B2 Boron diatomic rBB 1.590 1.656 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
HPO HPO rPO 1.512 1.578 0.066
BrF Bromine monofluoride rFBr 1.759 1.824 0.065
CH3CHNOH Acetaldoxime rNO 1.408 1.473 0.065
P2 Phosphorus diatomic rPP 1.893 1.958 0.065
P2 Phosphorus diatomic rPP 1.893 1.958 0.065
CH2O2 Dioxirane rCO 1.388 1.453 0.065
AlN Aluminum nitride rNAl 1.786 1.851 0.064
C2H4O Ethylene oxide rCO 1.425 1.489 0.064
CHClCCl2 Trichloroethylene rCCl 1.712 1.775 0.063
NaLi lithium sodium rLiNa 2.889 2.952 0.063
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
SeO Selenium monoxide rSeO 1.639 1.701 0.062
ClCN chlorocyanogen rCCl 1.629 1.691 0.062
SiH3F monofluorosilane rSiF 1.595 1.656 0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
SiO Silicon monoxide rSiO 1.510 1.571 0.061
MgF2 Magnesium fluoride rFMg 1.770 1.709 -0.061
MgS magnesium sulfide rMgS 2.143 2.203 0.060
F2O Difluorine monoxide rFO 1.405 1.465 0.060
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.870 -0.060
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.870 -0.060
HNO2 Nitrous acid rNO 1.442 1.501 0.059
C6H5NH2 aniline rCN 1.431 1.372 -0.059
C2Cl4 Tetrachloroethylene rCCl 1.718 1.777 0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.059
MgCl2 Magnesium dichloride rMgCl 2.180 2.238 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
NF nitrogen fluoride rNF 1.317 1.375 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
SiF silicon monofluoride rSiF 1.604 1.662 0.057
BrF3 Bromine trifluoride rFBr 1.810 1.867 0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
C3H6O Propylene oxide rCO 1.436 1.492 0.056
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.279 0.056
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.054
PN Phosphorus mononitride rPN 1.491 1.545 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.475 0.054
HPO HPO rPH 1.433 1.486 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
SeO2 Selenium dioxide rSeO 1.607 1.659 0.052
PF5 Phosphorus pentafluoride rPF 1.577 1.629 0.052
CS carbon monosulfide rCS 1.535 1.587 0.052
CH3PH2 Methyl phosphine rCP 1.858 1.910 0.052
C6H5NO2 Nitrobenzene rNO 1.223 1.275 0.052
OH+ hydoxyl cation rHO 1.029 1.080 0.051
C4F6 perfluorobutadiene rCC 1.488 1.437 -0.051
BeCl beryllium chloride rBeCl 1.797 1.848 0.051
LiBr Lithium Bromide rLiBr 2.170 2.222 0.051
NF2 Difluoroamino radical rNF 1.370 1.421 0.051
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.499 -0.051
C2Cl2 dichloroacetylene rCC 1.246 1.195 -0.051
C3H6O Oxetane rCO 1.446 1.497 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
F3NO Nitrogen trifluoride oxide rNF 1.431 1.482 0.051
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.493 0.051
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
CH3Br methyl bromide rCBr 1.934 1.984 0.050
NH2OH hydroxylamine rNO 1.453 1.503 0.050
C4H6 1-Methylcyclopropene rCC 1.476 1.526 0.050
SiF4 Silicon tetrafluoride rSiF 1.554 1.604 0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
267 molecules.