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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/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.792 -1.191
C2H6O2 1,2-Ethanediol rOH 0.950 2.128 1.178
C2H6O2 1,2-Ethanediol rCO 1.420 2.386 0.966
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.385 0.955
C2H6O2 1,2-Ethanediol rCH 1.093 2.026 0.933
ClFO3 Perchloryl fluoride rFCl 1.598 1.918 0.320
Na2 Sodium diatomic rNaNa 3.079 3.382 0.303
ONNO NO dimer rNN 2.236 1.939 -0.297
ClFO3 Perchloryl fluoride rClO 1.400 1.689 0.289
Li2 Lithium diatomic rLiLi 2.673 2.952 0.279
OClO Chlorine dioxide rClO 1.470 1.720 0.251
FO2 Dioxygen monofluoride rFO 1.649 1.899 0.250
SOCl2 thionyl chloride rSCl 2.076 2.309 0.233
KBr Potassium Bromide rKBr 2.821 3.053 0.232
H2SO4 Sulfuric acid rSO 1.574 1.805 0.231
C2H6O2S Dimethyl sulfone rSO 1.431 1.656 0.225
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.300 0.224
Cl3PO Phosphoryl chloride rPCl 1.989 2.208 0.219
ClS2 Sulfur chloride rSCl 2.071 2.289 0.218
KCl Potassium Chloride rKCl 2.667 2.882 0.215
PCl5 Phosphorus pentachloride rPCl 2.020 2.231 0.211
S2Cl2 Disulfur dichloride rSS 1.931 2.142 0.211
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.695 0.210
SO3 Sulfur trioxide rSO 1.418 1.621 0.204
SSO Disulfur monoxide rSS 1.884 2.088 0.204
SF4 Sulfur tetrafluoride rSF 1.545 1.748 0.203
S2Cl2 Disulfur dichloride rSCl 2.057 2.255 0.198
SCl sulfur monochloride rSCl 1.975 2.173 0.198
SCl sulfur monochloride rSCl 1.975 2.173 0.198
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.235 0.197
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
SCl2 Sulfur dichloride rSCl 2.014 2.210 0.196
SCl2 Sulfur dichloride rSCl 2.014 2.210 0.196
BrF5 bromine pentafluoride rFBr 1.689 1.885 0.196
SF6 Sulfur Hexafluoride rSF 1.561 1.754 0.194
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
H2SO4 Sulfuric acid rSO 1.422 1.614 0.192
PCl phosphorus chloride rPCl 2.018 2.210 0.192
PCl3 Phosphorus trichloride rPCl 2.043 2.235 0.192
H2S2 HSSH rSS 2.056 2.249 0.192
SiCl Clorosilylidyne rSiCl 2.061 2.247 0.186
SO2 Sulfur dioxide rSO 1.432 1.615 0.183
S8 Octasulfur rSS 2.059 2.240 0.181
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
SSO Disulfur monoxide rSO 1.456 1.634 0.178
ClS2 Sulfur chloride rSS 1.906 2.082 0.176
S2 Sulfur diatomic rSS 1.889 2.064 0.175
P4 Phosphorus tetramer rPP 2.210 2.384 0.174
SO2Cl2 Sulfuryl chloride rSO 1.443 1.613 0.170
SiCl2 Dichlorosilylene rSiCl 2.076 2.245 0.169
SF4 Sulfur tetrafluoride rSF 1.646 1.814 0.168
BrCl Bromine monochloride rClBr 2.136 2.303 0.167
SF2 sulfur difluoride rSF 1.587 1.754 0.166
F3PO Phosphoryl fluoride rPF 1.524 1.690 0.166
PF3 Phosphorus trifluoride rPF 1.561 1.724 0.163
NaLi lithium sodium rLiNa 2.889 3.051 0.162
PF phosphorus monofluoride rPF 1.593 1.752 0.159
SiH3Cl chlorosilane rSiCl 2.051 2.209 0.158
PF5 Phosphorus pentafluoride rPF 1.534 1.691 0.157
SOCl2 thionyl chloride rSO 1.443 1.599 0.156
SiH2Cl2 dichlorosilane rSiCl 2.033 2.189 0.156
SiHCl3 Trichlorosilane rSiCl 2.020 2.176 0.156
SF Monosulfur monofluoride rSF 1.599 1.753 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.170 0.151
CCl carbon monochloride rCCl 1.649 1.799 0.150
BrF3 Bromine trifluoride rFBr 1.721 1.870 0.149
Br2 Bromine diatomic rBrBr 2.281 2.428 0.147
P2H4 H2PPH2 rPP 2.219 2.366 0.147
PO2 Phosphorus dioxide rPO 1.467 1.609 0.142
Si2 Silicon diatomic rSiSi 2.246 2.388 0.142
NaCl Sodium Chloride rNaCl 2.361 2.503 0.142
ClF Chlorine monofluoride rFCl 1.628 1.767 0.138
LiCl lithium chloride rLiCl 2.021 2.159 0.138
LiO lithium oxide rLiO 1.688 1.825 0.137
CCl2 dichloromethylene rCCl 1.711 1.848 0.137
NaBr Sodium Bromide rNaBr 2.502 2.638 0.136
IBr Iodine monobromide rBrI 2.469 2.605 0.136
LiF lithium fluoride rLiF 1.564 1.699 0.135
Be2 Beryllium diatomic rBeBe 2.460 2.595 0.135
BrF5 bromine pentafluoride rFBr 1.774 1.908 0.134
Al2 Aluminum diatomic rAlAl 2.701 2.835 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
Cl2O Dichlorine monoxide rClO 1.696 1.828 0.132
HOCl hypochlorous acid rClO 1.691 1.821 0.130
PF5 Phosphorus pentafluoride rPF 1.577 1.705 0.128
SiH3F monofluorosilane rSiF 1.595 1.722 0.128
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.907 0.126
Cl3PO Phosphoryl chloride rPO 1.455 1.580 0.125
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.925 0.122
SiS silicon monosulfide rSiS 1.929 2.051 0.121
BrF3 Bromine trifluoride rFBr 1.810 1.930 0.120
C2H6O2S Dimethyl sulfone rCS 1.777 1.895 0.118
F3PO Phosphoryl fluoride rPO 1.436 1.553 0.117
PO Phosphorus monoxide rPO 1.476 1.592 0.117
NS Mononitrogen monosulfide rNS 1.497 1.613 0.116
AlCl3 Aluminum trichloride rAlCl 2.060 2.176 0.116
KH Potassium hydride rHK 2.243 2.358 0.115
Se2 Selenium diatomic rSeSe 2.166 2.281 0.115
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.903 0.113
BCl boron monochloride rBCl 1.719 1.832 0.112
BrF Bromine monofluoride rFBr 1.759 1.870 0.111
AlS Aluminum sulfide rAlS 2.029 2.140 0.111
P2 Phosphorus diatomic rPP 1.893 2.003 0.109
P2 Phosphorus diatomic rPP 1.893 2.003 0.109
AlF Aluminum monofluoride rAlF 1.654 1.763 0.109
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.919 0.106
PCl5 Phosphorus pentachloride rPCl 2.214 2.317 0.103
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.883 0.103
C2Cl2 dichloroacetylene rCCl 1.612 1.715 0.103
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.901 0.102
SeO2 Selenium dioxide rSeO 1.607 1.708 0.101
SiF4 Silicon tetrafluoride rSiF 1.554 1.655 0.101
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.866 0.100
C2H4S Thiirane rCS 1.815 1.914 0.099
SeO Selenium monoxide rSeO 1.639 1.736 0.097
HOBr Hypobromous acid rBrO 1.834 1.931 0.097
HOBr Hypobromous acid rBrO 1.834 1.931 0.097
CH3CH2Cl Ethyl chloride rCCl 1.789 1.884 0.095
HPO HPO rPO 1.512 1.607 0.095
C6H5Cl chlorobenzene rCCl 1.725 1.819 0.094
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.861 0.094
ClNO2 Nitryl chloride rNCl 1.840 1.933 0.093
MgCl2 Magnesium dichloride rMgCl 2.180 2.273 0.093
B2 Boron diatomic rBB 1.590 1.683 0.093
B2 Boron diatomic rBB 1.590 1.683 0.093
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.801 0.091
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.885 0.091
MgF Magnesium monofluoride rMgF 1.750 1.840 0.090
CH2FCl fluorochloromethane rCCl 1.762 1.851 0.089
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.892 0.088
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.864 0.088
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.816 0.088
AlN Aluminum nitride rNAl 1.786 1.874 0.088
CH3COCl Acetyl Chloride rCCl 1.798 1.886 0.088
CH2CHCl Ethene, chloro- rCCl 1.726 1.814 0.088
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.886 0.087
CHF2Cl difluorochloromethane rCCl 1.747 1.834 0.087
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.877 0.087
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.805 0.087
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.879 0.086
CCl2O Phosgene rCCl 1.737 1.821 0.085
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.900 0.084
C5H6S Thiophene, 3-methyl- rCS 1.714 1.798 0.084
CF2Cl2 difluorodichloromethane rCCl 1.744 1.828 0.084
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.819 0.084
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.902 0.083
CS carbon monosulfide rCS 1.535 1.618 0.083
C4H4S Thiophene rCS 1.714 1.796 0.082
CH3CH2SH ethanethiol rCS 1.820 1.901 0.081
C3H7SH 1-Propanethiol rCS 1.820 1.901 0.081
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.891 0.080
CH3SCH3 Dimethyl sulfide rCS 1.802 1.882 0.080
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.890 0.080
CHCl3 Chloroform rCCl 1.762 1.842 0.080
CuCl Copper monochloride rCuCl 2.051 2.131 0.079
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.877 0.079
CF Fluoromethylidyne rCF 1.276 1.355 0.079
CHClCCl2 Trichloroethylene rCCl 1.720 1.799 0.079
CH3Cl Methyl chloride rCCl 1.785 1.864 0.079
CCl4 Carbon tetrachloride rCCl 1.767 1.845 0.078
SiO Silicon monoxide rSiO 1.510 1.588 0.078
ClCN chlorocyanogen rCCl 1.629 1.707 0.078
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.882 0.078
HCF Fluoromethylene rCF 1.305 1.383 0.077
CH3COF Acetyl fluoride rCF 1.348 1.425 0.077
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.794 0.077
CHClCCl2 Trichloroethylene rCCl 1.714 1.790 0.076
HPO HPO rPH 1.433 1.509 0.076
CH2Cl2 Methylene chloride rCCl 1.772 1.848 0.075
CF2 Difluoromethylene rCF 1.297 1.372 0.075
CH3CHS Thioacetaldehyde rCS 1.610 1.684 0.074
C4H6 1-Methylcyclopropene rCC 1.476 1.550 0.074
NF3 Nitrogen trifluoride rNF 1.365 1.439 0.074
BeF Beryllium monofluoride rBeF 1.361 1.435 0.074
BeCl beryllium chloride rBeCl 1.797 1.871 0.074
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.837 0.074
CHClCCl2 Trichloroethylene rCCl 1.712 1.785 0.073
AlO Aluminum monoxide rAlO 1.618 1.691 0.073
NaH sodium hydride rNaH 1.887 1.958 0.071
NaH sodium hydride rNaH 1.887 1.958 0.071
CH3SH Methanethiol rCS 1.818 1.889 0.071
C3H6S Thietane rCS 1.847 1.918 0.071
LiH Lithium Hydride rLiH 1.595 1.665 0.070
SiH Silylidyne rSiH 1.520 1.590 0.070
C4H8S Thiophene, tetrahydro- rCS 1.835 1.904 0.069
C2Cl4 Tetrachloroethylene rCCl 1.718 1.787 0.069
N2F2 (Z)-Difluorodiazene rNF 1.384 1.453 0.069
C4N2 2-Butynedinitrile rCC 1.190 1.258 0.068
PH phosphorus monohydride rHP 1.418 1.486 0.068
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.875 0.068
CH3CH2SH ethanethiol rSH 1.322 1.390 0.068
OCS Carbonyl sulfide rCS 1.560 1.627 0.067
NaF sodium fluoride rNaF 1.926 1.993 0.067
C2H5Br Ethyl bromide rCBr 1.950 2.017 0.067
AlH aluminum monohydride rAlH 1.648 1.714 0.067
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.818 0.066
PH phosphorus monohydride rHP 1.420 1.486 0.066
HFCO formyl fluoride rCF 1.338 1.404 0.066
C3 carbon trimer rCC 1.277 1.343 0.065
PN Phosphorus mononitride rPN 1.491 1.556 0.065
H2CS Thioformaldehyde rCS 1.611 1.676 0.065
BF Boron monofluoride rBF 1.267 1.331 0.064
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.287 0.064
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.913 0.064
PH phosphorus monohydride rPH 1.422 1.486 0.064
AlF3 Aluminum trifluoride rAlF 1.630 1.693 0.063
CH3Br methyl bromide rCBr 1.934 1.997 0.063
CHBr3 bromoform rCBr 1.924 1.987 0.063
Si2H6 disilane rSiSi 2.320 2.382 0.062
CH3NO3 Methyl nitrate rNO 1.205 1.267 0.062
CP Carbon monophosphide rCP 1.562 1.624 0.061
C2F6 hexafluoroethane rCF 1.320 1.381 0.061
CH3PH2 Methyl phosphine rCP 1.858 1.919 0.061
Mg2 Magnesium diatomic rMgMg 3.891 3.829 -0.061
Mg2 Magnesium diatomic rMgMg 3.891 3.829 -0.061
CH2O2 Dioxirane rCO 1.388 1.449 0.061
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.389 0.061
C3O2 Carbon suboxide rCC 1.251 1.312 0.061
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
HCNO fulminic acid rNO 1.199 1.260 0.061
CH3SH Methanethiol rSH 1.329 1.390 0.061
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.401 0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
CS2 Carbon disulfide rCS 1.554 1.614 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
C2H4O Ethylene oxide rCO 1.425 1.485 0.060
H2S Hydrogen sulfide rSH 1.328 1.388 0.060
HBS hydrogen boron sulfide rBS 1.599 1.659 0.060
CH2Br2 dibromomethane rCBr 1.925 1.984 0.059
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.229 0.059
CF4 Carbon tetrafluoride rCF 1.315 1.374 0.059
C4 Carbon tetramer rCC 1.304 1.363 0.059
LiOH lithium hydroxide rLiO 1.582 1.641 0.059
CF2O Carbonic difluoride rCF 1.312 1.371 0.059
CH2F2 Methane, difluoro- rCF 1.351 1.410 0.059
CBr4 Carbon tetrabromide rCBr 1.942 2.001 0.059
C2H3Br vinyl bromide rCBr 1.884 1.943 0.059
N2O Nitrous oxide rNO 1.184 1.243 0.059
B2Cl4 Diboron tetrachloride rBCl 1.750 1.808 0.058
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.422 0.058
CH3ONO Methyl nitrite rNO 1.182 1.240 0.058
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.383 0.058
MgH magnesium monohydride rMgH 1.730 1.787 0.058
HNO3 Nitric acid rNO 1.211 1.269 0.058
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.489 0.057
BCl3 Borane, trichloro- rBCl 1.742 1.799 0.057
DS Mercapto-d rSD 1.341 1.398 0.057
C3H6O Propylene oxide rCO 1.436 1.493 0.057
SH Mercapto radical rSH 1.341 1.398 0.057
HN3 hydrogen azide rNH 0.975 1.031 0.056
CHF3 Methane, trifluoro- rCF 1.332 1.388 0.056
FNO Nitrosyl fluoride rNO 1.136 1.192 0.056
O2+ diatomic oxygen cation rOO 1.116 1.172 0.056
F3NO Nitrogen trifluoride oxide rNF 1.431 1.487 0.056
C6H5NO2 Nitrobenzene rNO 1.223 1.279 0.056
N2O3 Dinitrogen trioxide rNN 1.864 1.808 -0.056
O2 Oxygen diatomic rOO 1.208 1.263 0.055
C3O2 Carbon suboxide rCO 1.146 1.201 0.055
SiN Silicon nitride rSiN 1.575 1.630 0.055
C4N2 2-Butynedinitrile rCN 1.140 1.194 0.054
FNO3 Fluorine nitrate rNO 1.184 1.238 0.054
ClNO Nitrosyl chloride rNO 1.139 1.193 0.054
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.407 0.054
NO2 Nitrogen dioxide rNO 1.193 1.247 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
C3H7SH 1-Propanethiol rSH 1.336 1.389 0.053
N2O3 Dinitrogen trioxide rNO 1.202 1.255 0.053
F3NO Nitrogen trifluoride oxide rNO 1.158 1.211 0.053
N2O3 Dinitrogen trioxide rNO 1.142 1.195 0.053
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.268 0.053
HNO2 Nitrous acid rNO 1.169 1.222 0.053
CFCl3 Trichloromonofluoromethane rCF 1.345 1.398 0.053
FNO3 Fluorine nitrate rNO 1.507 1.559 0.052
N2O4 Dinitrogen tetroxide rNO 1.190 1.242 0.052
H2S2 HSSH rSH 1.342 1.394 0.052
FCN Cyanogen fluoride rCF 1.262 1.314 0.052
CH3F Methyl fluoride rCF 1.383 1.435 0.052
CF3 Trifluoromethyl radical rCF 1.318 1.370 0.052
C2H5F fluoroethane rCF 1.398 1.449 0.051
BeS beryllium sulfide rBeS 1.742 1.793 0.051
CH3NO2 Methane, nitro- rNO 1.224 1.275 0.051
BrCN Cyanogen bromide rCBr 1.789 1.840 0.051
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.558 0.051
C4H2 Diacetylene rCC 1.205 1.256 0.051
HNCO Isocyanic acid rCO 1.164 1.214 0.050
C6H8 Bicyclo[3.1.0]hex-2-ene rCC 1.482 1.532 0.050
HCl Hydrogen chloride rHCl 1.275 1.325 0.050
299 molecules.