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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 MP4/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.310 0.609
Ne2 Neon dimer rNeNe 3.100 2.507 -0.593
NS+ nitrogen sulfide cation rNS 1.440 2.021 0.581
NO+ nitric oxide cation rNO 1.066 1.533 0.468
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.554 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.553 0.439
Cl2+ chlorine diatomic cation rClCl 1.892 2.243 0.351
S2Cl2 Disulfur dichloride rSS 1.931 2.256 0.325
S2+ sulfur dimer cation rSS 1.825 2.149 0.324
SCl2 Sulfur dichloride rSCl 2.014 2.305 0.291
S2 Sulfur diatomic rSS 1.889 2.179 0.290
I2 Iodine diatomic rII 2.665 2.948 0.283
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.311 0.273
S2Cl2 Disulfur dichloride rSCl 2.057 2.329 0.272
NO3 Nitrogen trioxide rNO 1.238 1.506 0.268
CaCl calcium monochloride rClCa 2.437 2.703 0.267
CaF Calcuium monofluoride rFCa 1.967 2.230 0.263
S8 Octasulfur rSS 2.059 2.322 0.263
BrCl Bromine monochloride rClBr 2.136 2.394 0.258
PCl phosphorus chloride rPCl 2.018 2.259 0.241
Se2 Selenium diatomic rSeSe 2.166 2.401 0.235
Br2 Bromine diatomic rBrBr 2.281 2.514 0.233
CCl2 dichloromethylene rCCl 1.711 1.936 0.224
KCl Potassium Chloride rKCl 2.667 2.882 0.215
SO Sulfur monoxide rSO 1.481 1.691 0.210
P2+ phosphorus dimer cation rPP 1.986 2.195 0.209
NCl nitrogen monochloride rNCl 1.611 1.815 0.204
CaH Calcium monohydride rHCa 2.003 2.204 0.201
KBr Potassium Bromide rKBr 2.821 3.021 0.200
Se2 Selenium diatomic rSeSe 2.166 2.364 0.198
SeS Selenium monosulfide rSSe 2.037 2.234 0.197
CHF2Cl difluorochloromethane rCCl 1.747 1.935 0.188
NCl nitrogen monochloride rNCl 1.611 1.795 0.185
CH2FCl fluorochloromethane rCCl 1.762 1.937 0.175
Si2 Silicon diatomic rSiSi 2.246 2.419 0.173
Na2+ sodium dimer cation rNaNa 3.540 3.712 0.172
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
KH Potassium hydride rHK 2.243 2.403 0.161
CSe Carbon monoselenide rCSe 1.676 1.837 0.160
ClF+ clorine monofluoride cation rFCl 1.448 1.609 0.160
SO2F2 Sulfuryl fluoride rFS 1.530 1.688 0.158
PO- phosphorus monoxide anion rOP 1.540 1.695 0.155
CH2Cl chloromethyl radical rCCl 1.691 1.840 0.149
SO2F2 Sulfuryl fluoride rOS 1.405 1.552 0.147
As2 Arsenic diatomic rAsAs 2.103 2.248 0.145
KF Potassium Fluoride rKF 2.171 2.316 0.145
NO- nitric oxide anion rNO 1.258 1.401 0.143
CS carbon monosulfide rCS 1.535 1.676 0.141
CH2Cl chloromethyl radical rCCl 1.691 1.830 0.139
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.865 0.137
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.912 0.136
SeO Selenium monoxide rSeO 1.639 1.774 0.135
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.869 0.134
C2Cl2 dichloroacetylene rCCl 1.612 1.744 0.133
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.894 0.129
SF4 Sulfur tetrafluoride rSF 1.545 1.672 0.127
SiO+ silicon monoxide cation rOSi 1.519 1.643 0.124
CaOH Calcium monohydroxide rOCa 1.976 2.098 0.122
PF+ phosphorus monofluoride cation rFP 1.500 1.621 0.121
SeO2 Selenium dioxide rSeO 1.607 1.727 0.120
GeCl2 Germanium dichloride rClGe 2.186 2.306 0.120
SF2 sulfur difluoride rSF 1.587 1.706 0.118
CH3ONO Methyl nitrite rNO 1.398 1.512 0.114
BrF3 Bromine trifluoride rFBr 1.721 1.835 0.114
CH2O2 Dioxirane rOO 1.516 1.629 0.113
CuF Copper monofluoride rCuF 1.745 1.632 -0.113
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
NaLi lithium sodium rLiNa 2.889 3.001 0.112
CH3OCl methyl hypochlorite rCO 1.389 1.500 0.111
HNO2 Nitrous acid rNO 1.442 1.552 0.110
CH3CHNOH Acetaldoxime rNO 1.408 1.517 0.109
BrF5 bromine pentafluoride rFBr 1.689 1.796 0.107
NaK Sodium Potassium rNaK 3.589 3.695 0.106
C2 Carbon diatomic rCC 1.243 1.348 0.105
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.523 0.102
OH- hydroxide anion rOH 0.964 1.066 0.102
HOBr Hypobromous acid rBrO 1.834 1.936 0.102
NO- nitric oxide anion rNO 1.258 1.357 0.099
HCS+ Thioformyl cation rCS 1.478 1.578 0.099
SF6 Sulfur Hexafluoride rSF 1.561 1.660 0.099
CH2O2 Dioxirane rCO 1.388 1.485 0.097
BrO Bromine monoxide rOBr 1.718 1.814 0.097
BrF Bromine monofluoride rFBr 1.759 1.851 0.093
Li2O dilithium oxide rLiO 1.606 1.697 0.091
NF nitrogen fluoride rNF 1.317 1.408 0.091
AlN Aluminum nitride rNAl 1.786 1.876 0.090
He2+ helium dimer cation rHeHe 1.081 1.169 0.089
PF phosphorus monofluoride rPF 1.593 1.681 0.089
HNO2 Nitrous acid rNO 1.169 1.257 0.088
CH3Br methyl bromide rCBr 1.934 2.022 0.088
HO2 Hydroperoxy radical rOO 1.331 1.418 0.087
CF3Br Bromotrifluoromethane rCBr 1.923 2.010 0.087
AlN Aluminum nitride rNAl 1.786 1.702 -0.085
H2O2 Hydrogen peroxide rOO 1.475 1.560 0.085
CHBr3 bromoform rCBr 1.924 2.008 0.084
CH2Br2 dibromomethane rCBr 1.925 2.009 0.084
MgCl2 Magnesium dichloride rMgCl 2.180 2.264 0.084
SF4 Sulfur tetrafluoride rSF 1.646 1.729 0.083
NaBr Sodium Bromide rNaBr 2.502 2.584 0.082
CBr4 Carbon tetrabromide rCBr 1.942 2.022 0.080
BrF3 Bromine trifluoride rFBr 1.810 1.890 0.080
CH3CH2O Ethoxy radical rCO 1.388 1.467 0.079
C2H3Br vinyl bromide rCBr 1.884 1.960 0.076
SeO Selenium monoxide rSeO 1.639 1.715 0.075
C2H5Br Ethyl bromide rCBr 1.950 2.025 0.075
LiBr Lithium Bromide rLiBr 2.170 2.245 0.075
CuCl Copper monochloride rCuCl 2.051 2.125 0.074
Cu2 Copper dimer rCuCu 2.220 2.146 -0.073
NaH sodium hydride rNaH 1.887 1.958 0.072
LiH Lithium Hydride rLiH 1.595 1.665 0.070
CF2 Difluoromethylene rCF 1.297 1.367 0.070
ZnS Zinc sulfide rSZn 2.046 2.116 0.070
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.937 0.069
N2H2 trans-diazine rNN 1.252 1.320 0.068
BrCN Cyanogen bromide rCBr 1.789 1.857 0.068
BrF5 bromine pentafluoride rFBr 1.774 1.842 0.068
CF2 Difluoromethylene rCF 1.297 1.363 0.065
MgH+ magnesium monohydride cation rHMg 1.652 1.717 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
HN3 hydrogen azide rNH 0.975 1.039 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
AlH aluminum monohydride rAlH 1.648 1.710 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
AlH+ aluminum monohydride cation rHAl 1.602 1.664 0.062
Si(CH3)4 tetramethylsilane rSiC 1.875 1.937 0.062
CH3ONO Methyl nitrite rCO 1.437 1.498 0.061
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
BH3NH3 borane ammonia rBN 1.645 1.705 0.059
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
MgH magnesium monohydride rMgH 1.730 1.787 0.057
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.463 0.057
BF Boron monofluoride rBF 1.267 1.322 0.055
HFCO formyl fluoride rCF 1.338 1.392 0.054
PH phosphorus monohydride rHP 1.418 1.470 0.052
HN3 hydrogen azide rNN 1.133 1.185 0.052
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.387 0.052
CaOH Calcium monohydroxide rHO 0.930 0.982 0.052
C2F6 hexafluoroethane rCF 1.320 1.372 0.052
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
SiH Silylidyne rSiH 1.520 1.571 0.051
PH phosphorus monohydride rHP 1.420 1.470 0.050
H2S Hydrogen sulfide rSH 1.328 1.378 0.050
146 molecules.