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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 CCD/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.389 0.959
Al2 Aluminum diatomic rAlAl 2.701 3.270 0.569
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
C4H8O2 1,3-Dioxane rCH 1.095 1.451 0.356
SOCl2 thionyl chloride rSCl 2.076 2.379 0.303
S2Cl2 Disulfur dichloride rSS 1.931 2.219 0.288
CaCl calcium monochloride rClCa 2.437 2.713 0.276
Cl2+ chlorine diatomic cation rClCl 1.892 2.167 0.275
SCl2 Sulfur dichloride rSCl 2.014 2.264 0.250
BrCl Bromine monochloride rClBr 2.136 2.377 0.241
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.279 0.241
S2Cl2 Disulfur dichloride rSCl 2.057 2.286 0.229
Br2 Bromine diatomic rBrBr 2.281 2.507 0.226
S2 Sulfur diatomic rSS 1.889 2.114 0.224
S8 Octasulfur rSS 2.059 2.282 0.223
NO3 Nitrogen trioxide rNO 1.238 1.457 0.219
PCl phosphorus chloride rPCl 2.018 2.227 0.210
CaH Calcium monohydride rHCa 2.003 2.203 0.200
SO2F2 Sulfuryl fluoride rFS 1.530 1.729 0.199
KCl Potassium Chloride rKCl 2.667 2.863 0.196
S2+ sulfur dimer cation rSS 1.825 2.015 0.190
SO Sulfur monoxide rSO 1.481 1.668 0.187
AlCl Aluminum monochloride rAlCl 2.130 2.314 0.183
SF4 Sulfur tetrafluoride rSF 1.545 1.727 0.182
SO2F2 Sulfuryl fluoride rOS 1.405 1.585 0.180
NCl nitrogen monochloride rNCl 1.611 1.789 0.179
Se2 Selenium diatomic rSeSe 2.166 2.344 0.178
B2 Boron diatomic rBB 1.590 1.416 -0.174
BrF5 bromine pentafluoride rFBr 1.689 1.862 0.173
NCl nitrogen monochloride rNCl 1.611 1.781 0.170
SF6 Sulfur Hexafluoride rSF 1.561 1.726 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.198 0.165
ClF+ clorine monofluoride cation rFCl 1.448 1.613 0.164
KBr Potassium Bromide rKBr 2.821 2.981 0.160
SF2 sulfur difluoride rSF 1.587 1.742 0.154
KH Potassium hydride rHK 2.243 2.396 0.153
CCl2 dichloromethylene rCCl 1.711 1.864 0.153
SO+ sulfur monoxide cation rOS 1.424 1.576 0.152
SeS Selenium monosulfide rSSe 2.037 2.187 0.150
PF+ phosphorus monofluoride cation rFP 1.500 1.649 0.149
P2+ phosphorus dimer cation rPP 1.986 2.133 0.147
Si2 Silicon diatomic rSiSi 2.246 2.390 0.144
CaF Calcuium monofluoride rFCa 1.967 2.111 0.144
PO- phosphorus monoxide anion rOP 1.540 1.682 0.142
SOCl2 thionyl chloride rSO 1.443 1.581 0.138
Se2 Selenium diatomic rSeSe 2.166 2.303 0.137
BrF3 Bromine trifluoride rFBr 1.721 1.853 0.132
PF phosphorus monofluoride rPF 1.593 1.725 0.132
C2Cl2 dichloroacetylene rCCl 1.612 1.743 0.131
SF4 Sulfur tetrafluoride rSF 1.646 1.776 0.130
SiO+ silicon monoxide cation rOSi 1.519 1.649 0.129
PO2 Phosphorus dioxide rPO 1.467 1.594 0.128
Na2+ sodium dimer cation rNaNa 3.540 3.665 0.125
CaOH Calcium monohydroxide rOCa 1.976 2.099 0.123
HOBr Hypobromous acid rBrO 1.834 1.956 0.122
AlN Aluminum nitride rNAl 1.786 1.908 0.122
SeO Selenium monoxide rSeO 1.639 1.761 0.121
GeCl2 Germanium dichloride rClGe 2.186 2.305 0.119
C6H5Cl chlorobenzene rCCl 1.725 1.841 0.116
CH2Cl chloromethyl radical rCCl 1.691 1.805 0.114
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
BrF Bromine monofluoride rFBr 1.759 1.870 0.112
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.885 0.109
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.924 0.108
BrF5 bromine pentafluoride rFBr 1.774 1.882 0.108
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.836 0.108
CH2FCl fluorochloromethane rCCl 1.762 1.869 0.107
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.839 0.104
CHF2Cl difluorochloromethane rCCl 1.747 1.849 0.102
BrO Bromine monoxide rOBr 1.718 1.818 0.101
BrF3 Bromine trifluoride rFBr 1.810 1.910 0.100
CH2O2 Dioxirane rOO 1.516 1.614 0.098
KF Potassium Fluoride rKF 2.171 2.269 0.098
ZnS Zinc sulfide rSZn 2.046 2.143 0.097
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.517 0.096
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.861 0.096
C2 Carbon diatomic rCC 1.243 1.338 0.096
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.905 0.095
CH3OCl methyl hypochlorite rCO 1.389 1.477 0.088
AlH+ aluminum monohydride cation rHAl 1.602 1.689 0.087
Si2 Silicon diatomic rSiSi 2.246 2.160 -0.086
LiCl- lithium chloride anion rLiCl 2.180 2.265 0.085
NS+ nitrogen sulfide cation rNS 1.440 1.525 0.085
NaK Sodium Potassium rNaK 3.589 3.673 0.084
MgCl2 Magnesium dichloride rMgCl 2.180 2.264 0.084
CH3Br methyl bromide rCBr 1.934 2.015 0.081
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
CF2 Difluoromethylene rCF 1.297 1.378 0.081
HCF Fluoromethylene rCF 1.305 1.385 0.080
H2O2 Hydrogen peroxide rOO 1.475 1.553 0.078
NaLi lithium sodium rLiNa 2.889 2.967 0.078
SeO2 Selenium dioxide rSeO 1.607 1.685 0.078
CH3CHNOH Acetaldoxime rNO 1.408 1.483 0.075
CF2 Difluoromethylene rCF 1.297 1.372 0.075
BF Boron monofluoride rBF 1.267 1.341 0.074
C2H3Br vinyl bromide rCBr 1.884 1.958 0.074
C2H5Br Ethyl bromide rCBr 1.950 2.024 0.074
FCN Cyanogen fluoride rCF 1.262 1.333 0.071
CH2Br2 dibromomethane rCBr 1.925 1.995 0.070
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.938 0.070
NF nitrogen fluoride rNF 1.317 1.386 0.069
CH2O2 Dioxirane rCO 1.388 1.456 0.069
MgH+ magnesium monohydride cation rHMg 1.652 1.720 0.068
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
HFCO formyl fluoride rCF 1.338 1.406 0.068
CH3CH2O Ethoxy radical rCO 1.388 1.455 0.067
HCCF Fluoroacetylene rCF 1.279 1.346 0.067
SeO Selenium monoxide rSeO 1.639 1.706 0.067
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.401 0.066
CuCl Copper monochloride rCuCl 2.051 2.117 0.066
CHBr3 bromoform rCBr 1.924 1.990 0.066
Si(CH3)4 tetramethylsilane rSiC 1.875 1.939 0.064
CS carbon monosulfide rCS 1.535 1.598 0.064
BrCN Cyanogen bromide rCBr 1.789 1.852 0.063
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.406 0.062
SiH+ silicon monohydride cation rHSi 1.504 1.566 0.062
LiBr Lithium Bromide rLiBr 2.170 2.232 0.062
PH phosphorus monohydride rHP 1.418 1.480 0.062
As2 Arsenic diatomic rAsAs 2.103 2.164 0.061
HCNO fulminic acid rNO 1.199 1.260 0.061
C2H4F2 1,2-difluoroethane rCF 1.390 1.451 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
PH phosphorus monohydride rHP 1.420 1.480 0.060
C2H4F2 1,2-difluoroethane rCF 1.390 1.448 0.058
BH3NH3 borane ammonia rBN 1.645 1.703 0.058
C2HF3 Trifluoroethylene rCF 1.316 1.374 0.058
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.377 0.058
C2H5F fluoroethane rCF 1.398 1.456 0.058
PH phosphorus monohydride rPH 1.422 1.480 0.057
C2HF3 Trifluoroethylene rCF 1.342 1.399 0.057
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.057
HNO2 Nitrous acid rNO 1.442 1.498 0.056
HN3 hydrogen azide rNH 0.975 1.031 0.056
C6H5F Fluorobenzene rCF 1.354 1.410 0.056
C4H8O Furan, tetrahydro- rCO 1.428 1.484 0.056
CH2PH H2CPH rCP 1.673 1.728 0.055
NO- nitric oxide anion rNO 1.258 1.313 0.055
NO- nitric oxide anion rNO 1.258 1.312 0.054
CBr4 Carbon tetrabromide rCBr 1.942 1.996 0.054
HCS+ Thioformyl cation rCS 1.478 1.532 0.054
C4H8O2 Ethyl acetate rCO 1.345 1.398 0.053
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.560 0.053
CH3SeH Methane selenol rCSe 1.959 2.010 0.051
CuF Copper monofluoride rCuF 1.745 1.694 -0.050
148 molecules.