return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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 CISD/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.573 2.113
Mg2 Magnesium diatomic rMgMg 3.891 5.144 1.253
CH3CH2SH ethanethiol rCH 1.095 1.912 0.817
Al2 Aluminum diatomic rAlAl 2.701 3.285 0.584
C3H6O 2-Propen-1-ol rOH 0.960 1.512 0.552
Cu2 Copper dimer rCuCu 2.220 2.726 0.507
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
Be2 Beryllium diatomic rBeBe 2.460 2.059 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.507 0.396
CH3CH2SH ethanethiol rCC 1.528 1.912 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.453 0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.397 0.357
C3H3NO Oxazole rCH 1.075 1.424 0.349
C4H8O2 1,3-Dioxane rCH 1.095 1.438 0.343
Ar2 Argon dimer rArAr 3.758 4.098 0.340
K2 Potassium dimer rKK 3.905 4.243 0.338
Cl2+ chlorine diatomic cation rClCl 1.892 2.202 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
SOCl2 thionyl chloride rSCl 2.076 2.373 0.297
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.314 0.284
Cl2 Chlorine diatomic rClCl 1.988 2.271 0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
I2 Iodine diatomic rII 2.665 2.942 0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.530 -0.266
CaCl calcium monochloride rClCa 2.437 2.701 0.264
SCl sulfur monochloride rSCl 1.975 2.239 0.264
SCl sulfur monochloride rSCl 1.975 2.239 0.264
SCl2 Sulfur dichloride rSCl 2.014 2.277 0.263
SCl2 Sulfur dichloride rSCl 2.014 2.277 0.263
HClO4 perchloric acid rOCl 1.404 1.661 0.257
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
BrCl Bromine monochloride rClBr 2.136 2.384 0.248
HClO4 perchloric acid rOCl 1.414 1.661 0.247
ClF3 Chlorine trifluoride rFCl 1.597 1.842 0.245
ClF3 Chlorine trifluoride rFCl 1.597 1.842 0.245
NCl nitrogen monochloride rNCl 1.611 1.854 0.243
IBr Iodine monobromide rBrI 2.469 2.710 0.241
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.278 0.240
S2 Sulfur diatomic rSS 1.889 2.124 0.235
CaF Calcium monofluoride rFCa 1.967 2.202 0.235
ICl Iodine monochloride rClI 2.321 2.555 0.235
PCl phosphorus chloride rPCl 2.018 2.251 0.233
Br2 Bromine diatomic rBrBr 2.281 2.507 0.226
CaH Calcium monohydride rHCa 2.003 2.220 0.218
CaH Calcium monohydride rHCa 2.003 2.220 0.218
LiK Lithium Potassium rLiK 3.270 3.486 0.216
S8 Octasulfur rSS 2.059 2.272 0.213
KCl Potassium Chloride rKCl 2.667 2.879 0.212
PBr3 Phosphorus tribromide rPBr 2.220 2.427 0.207
NCl nitrogen monochloride rNCl 1.611 1.810 0.199
KBr Potassium Bromide rKBr 2.821 3.018 0.198
Se2 Selenium diatomic rSeSe 2.166 2.363 0.197
As4 Arsenic tetramer rAsAs 2.435 2.623 0.188
S2+ sulfur dimer cation rSS 1.825 2.013 0.188
PS phosphorus sulfide rPS 1.900 2.081 0.181
CCl2 dichloromethylene rCCl 1.711 1.893 0.181
SeS Selenium monosulfide rSSe 2.037 2.213 0.177
KH Potassium hydride rHK 2.243 2.419 0.176
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.162
GaAs Gallium arsenide rGaAs 2.530 2.690 0.160
SO Sulfur monoxide rSO 1.481 1.634 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
AsCl3 Arsenous trichloride rClAs 2.166 2.318 0.153
CH3OCl methyl hypochlorite rOCl 1.674 1.826 0.152
SiH2Cl2 dichlorosilane rSiCl 2.033 2.185 0.152
CHF2Cl difluorochloromethane rCCl 1.747 1.898 0.151
CH2FCl fluorochloromethane rCCl 1.762 1.912 0.150
HClO4 perchloric acid rOCl 1.641 1.790 0.149
HOCl hypochlorous acid rClO 1.691 1.838 0.148
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.145
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.145
CH2Cl chloromethyl radical rCCl 1.691 1.836 0.145
GeCl Germanium monochloride rClGe 2.164 2.307 0.144
P2+ phosphorus dimer cation rPP 1.986 2.126 0.140
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.164 0.138
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.137
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
BrO Bromine monoxide rOBr 1.718 1.852 0.134
SO2F2 Sulfuryl fluoride rOS 1.405 1.537 0.132
TiCl Titanium Monochloride rClTi 2.265 2.396 0.132
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
GaAs Gallium arsenide rGaAs 2.530 2.658 0.128
F2SO Thionyl Fluoride rOS 1.413 1.538 0.126
SiP Silicon monophosphide rSiP 2.078 2.200 0.123
Si2 Silicon diatomic rSiSi 2.246 2.125 -0.121
CuF Copper monofluoride rCuF 1.745 1.625 -0.119
NaK Sodium Potassium rNaK 3.589 3.708 0.119
PO- phosphorus monoxide anion rOP 1.540 1.658 0.118
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.846 0.118
SO Sulfur monoxide rOS 1.500 1.617 0.117
SO Sulfur monoxide rOS 1.500 1.617 0.117
GaCl Gallium monochloride rClGa 2.202 2.318 0.117
N2O3 Dinitrogen trioxide rNN 1.864 1.749 -0.115
BBr Boron monobromide rBBr 1.888 2.003 0.115
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.850 0.115
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
O2 Oxygen diatomic rOO 1.208 1.321 0.113
ClF3 Chlorine trifluoride rFCl 1.697 1.809 0.112
ClF3 Chlorine trifluoride rFCl 1.697 1.809 0.112
SOCl2 thionyl chloride rSO 1.443 1.555 0.112
NaLi lithium sodium rLiNa 2.889 2.999 0.110
GeCl2 Germanium dichloride rClGe 2.186 2.293 0.107
C6H5Cl chlorobenzene rCCl 1.725 1.832 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
PO2 Phosphorus dioxide rPO 1.467 1.573 0.106
CO Carbon monoxide rCO 1.128 1.235 0.106
CaOH Calcium monohydroxide rOCa 1.976 2.082 0.106
SO2F2 Sulfuryl fluoride rFS 1.530 1.635 0.105
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
C12H8 biphenylene rCC 1.432 1.533 0.101
LiCl lithium chloride rLiCl 2.021 2.121 0.101
SF Monosulfur monofluoride rSF 1.599 1.700 0.100
PF+ phosphorus monofluoride cation rFP 1.500 1.601 0.100
HO2 Hydroperoxy radical rOO 1.331 1.431 0.100
HO2 Hydroperoxy radical rOO 1.331 1.431 0.100
CH3SCH3 Dimethyl sulfide rCS 1.802 1.901 0.099
HCCCl Chloroacetylene rCCl 1.637 1.736 0.099
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.914 0.098
SF4 Sulfur tetrafluoride rSF 1.545 1.643 0.098
SF2 sulfur difluoride rSF 1.587 1.685 0.098
KF Potassium Fluoride rKF 2.171 2.269 0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
OH- hydroxide anion rOH 0.964 1.061 0.097
O2 Oxygen diatomic rOO 1.208 1.303 0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
CH3OCl methyl hypochlorite rCO 1.389 1.482 0.093
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.903 0.093
C3H3NO Oxazole rCN 1.395 1.302 -0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.672 -0.093
NaS Sodium sulfide rNaS 2.489 2.581 0.093
P2 Phosphorus diatomic rPP 1.893 1.985 0.092
CH3CH2SH ethanethiol rCS 1.820 1.912 0.092
NO- nitric oxide anion rNO 1.258 1.348 0.090
He2+ helium dimer cation rHeHe 1.081 1.170 0.089
F2+ flourine diatomic cation rFF 1.322 1.411 0.089
AlN Aluminum nitride rNAl 1.786 1.876 0.089
AlN Aluminum nitride rNAl 1.786 1.876 0.089
NO- nitric oxide anion rNO 1.258 1.347 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
AlH+ aluminum monohydride cation rHAl 1.602 1.689 0.087
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
F2SO Thionyl Fluoride rFS 1.585 1.672 0.086
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.896 0.085
NaH sodium hydride rNaH 1.887 1.971 0.084
NaH sodium hydride rNaH 1.887 1.971 0.084
SeO Selenium monoxide rSeO 1.639 1.724 0.084
O2- oxygen diatomic anion rOO 1.350 1.434 0.084
AlC Aluminum carbide rCAl 1.955 2.037 0.082
BC boron monocarbide rBC 1.491 1.410 -0.082
NaBr Sodium Bromide rNaBr 2.502 2.583 0.081
CH3Br methyl bromide rCBr 1.934 2.015 0.081
As2 Arsenic diatomic rAsAs 2.103 2.183 0.081
CuCl Copper monochloride rCuCl 2.051 2.131 0.080
LiH Lithium Hydride rLiH 1.595 1.673 0.078
LiH Lithium Hydride rLiH 1.595 1.673 0.078
MgH+ magnesium monohydride cation rHMg 1.652 1.730 0.078
HOBr Hypobromous acid rBrO 1.834 1.912 0.078
HOBr Hypobromous acid rBrO 1.834 1.912 0.078
ZnS Zinc sulfide rSZn 2.046 2.124 0.077
BrF Bromine monofluoride rFBr 1.759 1.836 0.077
NF nitrogen fluoride rNF 1.317 1.392 0.075
IF Iodine monofluoride rFI 1.910 1.985 0.075
LiBr Lithium Bromide rLiBr 2.170 2.245 0.075
HCNO fulminic acid rNO 1.199 1.273 0.074
NaCl Sodium Chloride rNaCl 2.361 2.435 0.074
HCNO fulminic acid rNO 1.199 1.273 0.074
HCNO fulminic acid rNO 1.199 1.273 0.074
CH3I methyl iodide rCI 2.136 2.210 0.074
CH2NOH formaldoxime rN-O 1.408 1.481 0.073
PF phosphorus monofluoride rFP 1.593 1.666 0.073
NS+ nitrogen sulfide cation rNS 1.440 1.513 0.073
H2O3 Hydrogen trioxide rOO 1.428 1.500 0.072
CH2O2 Dioxirane rCO 1.388 1.459 0.072
SF5Cl sulfur chloropentafluoride rFS 1.576 1.647 0.071
CH2Br2 dibromomethane rCBr 1.925 1.996 0.071
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.171 -0.069
MgH magnesium monohydride rMgH 1.730 1.799 0.069
CHBr3 bromoform rCBr 1.924 1.991 0.067
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
SeO Selenium monoxide rSeO 1.639 1.705 0.065
C2H3Br vinyl bromide rCBr 1.884 1.948 0.064
AlH aluminum monohydride rAlH 1.648 1.712 0.064
GaH Gallium monohydride rHGa 1.663 1.727 0.064
N2O Nitrous oxide rNO 1.184 1.247 0.063
HI Hydrogen iodide rHI 1.609 1.672 0.063
C2H5Br Ethyl bromide rCBr 1.950 2.013 0.063
CH3CH2O Ethoxy radical rCC 1.521 1.459 -0.062
GaF Gallium monofluoride rFGa 1.774 1.712 -0.062
BrF3 Bromine trifluoride rFBr 1.721 1.783 0.062
NH2OH hydroxylamine rNO 1.453 1.515 0.062
FO Oxygen monofluoride rFO 1.354 1.415 0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
CS carbon monosulfide rCS 1.535 1.596 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.928 0.060
CH2O2 Dioxirane rOO 1.516 1.576 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C3H8O2 1,3-Propanediol rCO 1.410 1.470 0.060
CF2 Difluoromethylene rCF 1.297 1.357 0.059
SiF3 Silicon trifluoride radical rFSi 1.565 1.623 0.058
CBr4 Carbon tetrabromide rCBr 1.942 2.000 0.058
HN3 hydrogen azide rNH 0.975 1.032 0.057
CF3Br Bromotrifluoromethane rCBr 1.923 1.980 0.057
CH3ONO Methyl nitrite rNO 1.398 1.454 0.056
BH3NH3 borane ammonia rBN 1.645 1.700 0.055
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
BrCN Cyanogen bromide rCBr 1.789 1.843 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
CSe Carbon monoselenide rCSe 1.676 1.730 0.053
F2 Fluorine diatomic rFF 1.412 1.465 0.053
SiH Silylidyne rSiH 1.520 1.573 0.053
SiH Silylidyne rSiH 1.520 1.573 0.053
PH phosphorus monohydride rHP 1.418 1.471 0.053
SF4 Sulfur tetrafluoride rSF 1.646 1.699 0.053
HOF Hypofluorous acid rFO 1.442 1.494 0.052
GeH germylidene rHGe 1.588 1.640 0.052
Si(CH3)4 tetramethylsilane rSiC 1.875 1.926 0.051
PH phosphorus monohydride rHP 1.418 1.469 0.051
PH phosphorus monohydride rHP 1.420 1.471 0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
244 molecules.