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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 QCISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.394 0.964
Al2 Aluminum diatomic rAlAl 2.701 3.281 0.580
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.552 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
ClF+ clorine monofluoride cation rFCl 1.448 1.738 0.290
Cl2+ chlorine diatomic cation rClCl 1.892 2.177 0.285
CaCl calcium monochloride rClCa 2.437 2.715 0.279
S2Cl2 Disulfur dichloride rSS 1.931 2.209 0.278
CuCl Copper monochloride rCuCl 2.051 2.327 0.276
SCl2 Sulfur dichloride rSCl 2.014 2.272 0.258
BrCl Bromine monochloride rClBr 2.136 2.385 0.249
S2Cl2 Disulfur dichloride rSCl 2.057 2.304 0.247
NCl nitrogen monochloride rNCl 1.611 1.858 0.247
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.283 0.245
S2 Sulfur diatomic rSS 1.889 2.124 0.235
Br2 Bromine diatomic rBrBr 2.281 2.513 0.232
S8 Octasulfur rSS 2.059 2.290 0.231
PCl phosphorus chloride rPCl 2.018 2.240 0.223
NCl nitrogen monochloride rNCl 1.611 1.831 0.220
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.621 0.216
CaH Calcium monohydride rHCa 2.003 2.213 0.210
S2+ sulfur dimer cation rSS 1.825 2.025 0.200
SO Sulfur monoxide rSO 1.481 1.680 0.199
KCl Potassium Chloride rKCl 2.667 2.865 0.198
BrO Bromine monoxide rOBr 1.718 1.912 0.195
Se2 Selenium diatomic rSeSe 2.166 2.354 0.188
SF4 Sulfur tetrafluoride rSF 1.545 1.732 0.187
AlCl Aluminum monochloride rAlCl 2.130 2.317 0.187
CCl2 dichloromethylene rCCl 1.711 1.889 0.177
PO2 Phosphorus dioxide rPO 1.467 1.644 0.177
BrF5 bromine pentafluoride rFBr 1.689 1.865 0.176
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF6 Sulfur Hexafluoride rSF 1.561 1.732 0.171
SO+ sulfur monoxide cation rOS 1.424 1.594 0.170
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
KH Potassium hydride rHK 2.243 2.410 0.167
B2 Boron diatomic rBB 1.590 1.425 -0.165
PO- phosphorus monoxide anion rOP 1.540 1.703 0.163
SF2 sulfur difluoride rSF 1.587 1.750 0.163
KBr Potassium Bromide rKBr 2.821 2.982 0.161
SeS Selenium monosulfide rSSe 2.037 2.194 0.157
P2+ phosphorus dimer cation rPP 1.986 2.141 0.155
CuF Copper monofluoride rCuF 1.745 1.899 0.154
CaF Calcuium monofluoride rFCa 1.967 2.117 0.150
Si2 Silicon diatomic rSiSi 2.246 2.394 0.148
PF phosphorus monofluoride rPF 1.593 1.737 0.144
Se2 Selenium diatomic rSeSe 2.166 2.310 0.144
BrF3 Bromine trifluoride rFBr 1.721 1.864 0.143
SF4 Sulfur tetrafluoride rSF 1.646 1.787 0.141
SeO Selenium monoxide rSeO 1.639 1.774 0.135
HOBr Hypobromous acid rBrO 1.834 1.968 0.134
CH2O2 Dioxirane rOO 1.516 1.648 0.133
C2Cl2 dichloroacetylene rCCl 1.612 1.745 0.133
SeO Selenium monoxide rSeO 1.639 1.772 0.132
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
GeCl2 Germanium dichloride rClGe 2.186 2.315 0.129
SiO+ silicon monoxide cation rOSi 1.519 1.647 0.128
Na2+ sodium dimer cation rNaNa 3.540 3.665 0.125
BrF5 bromine pentafluoride rFBr 1.774 1.898 0.124
BrF Bromine monofluoride rFBr 1.759 1.882 0.123
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2Cl chloromethyl radical rCCl 1.691 1.811 0.120
CH2Cl chloromethyl radical rCCl 1.691 1.809 0.118
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
BrF3 Bromine trifluoride rFBr 1.810 1.926 0.116
SiF2 Silicon difluoride rFSi 1.590 1.705 0.115
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.534 0.113
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.929 0.113
AlN Aluminum nitride rNAl 1.786 1.899 0.113
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.846 0.111
CHF2Cl difluorochloromethane rCCl 1.747 1.855 0.108
KF Potassium Fluoride rKF 2.171 2.279 0.108
C2 Carbon diatomic rCC 1.243 1.347 0.105
NS+ nitrogen sulfide cation rNS 1.440 1.544 0.104
AlH+ aluminum monohydride cation rHAl 1.602 1.704 0.102
HNO2 Nitrous acid rNO 1.442 1.544 0.102
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.911 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.866 0.101
NF nitrogen fluoride rNF 1.317 1.417 0.100
ZnS Zinc sulfide rSZn 2.046 2.146 0.099
NaK Sodium Potassium rNaK 3.589 3.688 0.099
CH3OCl methyl hypochlorite rCO 1.389 1.486 0.097
H2O2 Hydrogen peroxide rOO 1.475 1.571 0.096
NO3 Nitrogen trioxide rNO 1.238 1.330 0.092
CH3Br methyl bromide rCBr 1.934 2.025 0.091
CS carbon monosulfide rCS 1.535 1.625 0.090
NO- nitric oxide anion rNO 1.258 1.347 0.089
NaLi lithium sodium rLiNa 2.889 2.977 0.088
CH3CHNOH Acetaldoxime rNO 1.408 1.496 0.088
MgCl2 Magnesium dichloride rMgCl 2.180 2.267 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.087
C2H5Br Ethyl bromide rCBr 1.950 2.036 0.086
LiCl- lithium chloride anion rLiCl 2.180 2.266 0.086
CF2 Difluoromethylene rCF 1.297 1.383 0.085
HCF Fluoromethylene rCF 1.305 1.390 0.085
NO- nitric oxide anion rNO 1.258 1.342 0.084
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
BF Boron monofluoride rBF 1.267 1.347 0.080
C2H3Br vinyl bromide rCBr 1.884 1.963 0.079
HCNO fulminic acid rNO 1.199 1.277 0.078
CH2Br2 dibromomethane rCBr 1.925 2.002 0.077
HFCO formyl fluoride rCF 1.338 1.414 0.076
FCN Cyanogen fluoride rCF 1.262 1.338 0.076
MgH+ magnesium monohydride cation rHMg 1.652 1.727 0.076
CH2O2 Dioxirane rCO 1.388 1.463 0.076
C3H8O2 1,3-Propanediol rCO 1.410 1.483 0.073
AsF Arsenic monofluoride rFAs 1.736 1.807 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.939 0.071
CSe Carbon monoselenide rCSe 1.676 1.747 0.071
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.477 0.070
CHBr3 bromoform rCBr 1.924 1.994 0.070
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.405 0.070
HCCF Fluoroacetylene rCF 1.279 1.348 0.069
BrCN Cyanogen bromide rCBr 1.789 1.856 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
As2 Arsenic diatomic rAsAs 2.103 2.169 0.067
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.410 0.066
CH3CH2O Ethoxy radical rCO 1.388 1.454 0.066
Si(CH3)4 tetramethylsilane rSiC 1.875 1.940 0.065
C2H5F fluoroethane rCF 1.398 1.462 0.064
C2H4F2 1,2-difluoroethane rCF 1.390 1.454 0.064
SiH+ silicon monohydride cation rHSi 1.504 1.568 0.064
PH phosphorus monohydride rHP 1.418 1.481 0.063
LiBr Lithium Bromide rLiBr 2.170 2.234 0.063
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.382 0.063
BH3NH3 borane ammonia rBN 1.645 1.708 0.062
C2HF3 Trifluoroethylene rCF 1.316 1.378 0.062
PH phosphorus monohydride rHP 1.420 1.481 0.061
CF3Br Bromotrifluoromethane rCF 1.327 1.387 0.061
C2HF3 Trifluoroethylene rCF 1.342 1.403 0.061
C4H8O Furan, tetrahydro- rCO 1.428 1.489 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
NH2OH hydroxylamine rNO 1.453 1.513 0.060
BN boron nitride rBN 1.325 1.265 -0.060
C6H5F Fluorobenzene rCF 1.354 1.414 0.060
PH phosphorus monohydride rPH 1.422 1.481 0.059
C4H8O2 Ethyl acetate rCO 1.345 1.404 0.059
CBr4 Carbon tetrabromide rCBr 1.942 2.000 0.058
Li2O dilithium oxide rLiO 1.606 1.663 0.057
CH3SeH Methane selenol rCSe 1.959 2.016 0.057
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.563 0.056
HN3 hydrogen azide rNH 0.975 1.030 0.055
N2O3 Dinitrogen trioxide rNO 1.202 1.256 0.054
O2+ diatomic oxygen cation rOO 1.116 1.170 0.054
CH2FCl fluorochloromethane rCF 1.370 1.423 0.053
153 molecules.