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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 AM1

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.794 0.903
ONNO NO dimer rNN 2.236 1.410 -0.826
AlP Aluminum monophosphide rAlP 2.400 1.661 -0.739
AlP Aluminum monophosphide rAlP 2.400 1.661 -0.739
AlP Aluminum monophosphide rAlP 2.400 1.661 -0.739
Be2 Beryllium diatomic rBeBe 2.460 1.754 -0.706
CH3CH2SH ethanethiol rCH 1.095 1.769 0.674
AlP Aluminum monophosphide rAlP 2.400 1.788 -0.612
AlP Aluminum monophosphide rAlP 2.400 1.788 -0.612
AlP Aluminum monophosphide rAlP 2.400 1.788 -0.612
AlP Aluminum monophosphide rAlP 2.260 1.661 -0.599
AlP Aluminum monophosphide rAlP 2.260 1.661 -0.599
AlP Aluminum monophosphide rAlP 2.260 1.661 -0.599
Si2 Silicon diatomic rSiSi 2.246 1.663 -0.583
MgOH magnesium hydroxide rMgO 1.767 2.343 0.576
MgH+ magnesium monohydride cation rHMg 1.652 2.223 0.571
AlP Aluminum monophosphide rAlP 2.220 1.661 -0.559
AlP Aluminum monophosphide rAlP 2.220 1.661 -0.559
AlP Aluminum monophosphide rAlP 2.220 1.661 -0.559
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
B2 Boron diatomic rBB 1.590 1.068 -0.522
AlP Aluminum monophosphide rAlP 2.260 1.788 -0.472
AlP Aluminum monophosphide rAlP 2.260 1.788 -0.472
AlP Aluminum monophosphide rAlP 2.260 1.788 -0.472
Si2 Silicon diatomic rSiSi 2.246 1.800 -0.446
AlP Aluminum monophosphide rAlP 2.220 1.788 -0.432
AlP Aluminum monophosphide rAlP 2.220 1.788 -0.432
AlP Aluminum monophosphide rAlP 2.220 1.788 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.518 0.427
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.118 -0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH3CH2SH ethanethiol rCH 1.089 1.499 0.410
NH3NH3 Ammonia Dimer rCC 1.394 0.987 -0.407
CH3CH2SH ethanethiol rCH 1.092 1.499 0.407
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.116 -0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.520 0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.519 0.405
Al2 Aluminum diatomic rAlAl 2.701 2.296 -0.405
NH3NH3 Ammonia Dimer rCC 1.389 0.989 -0.400
C4H6O2 2,3-Butanedione rCH 1.114 1.513 0.399
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.508 0.395
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 1.862 -0.378
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.120 -0.376
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.477 0.366
AlN Aluminum nitride rNAl 1.786 1.425 -0.361
SiP Silicon monophosphide rSiP 2.078 1.717 -0.361
SiP Silicon monophosphide rSiP 2.078 1.717 -0.361
Be2 Beryllium diatomic rBeBe 2.460 2.108 -0.352
C3H3NO Oxazole rCH 1.075 1.424 0.349
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.386 0.346
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
CH3CH2SH ethanethiol rCS 1.820 1.499 -0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.412 0.317
AlCl Aluminum monochloride rAlCl 2.130 1.836 -0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.510 -0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.510 -0.286
B2 Boron diatomic rBB 1.590 1.306 -0.284
B2 Boron diatomic rBB 1.590 1.306 -0.284
SiC silicon monocarbide rCSi 1.722 1.441 -0.281
SiC silicon monocarbide rCSi 1.722 1.441 -0.281
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.306 0.275
AlC Aluminum carbide rCAl 1.955 1.682 -0.273
P2+ phosphorus dimer cation rPP 1.986 1.720 -0.266
B2 Boron diatomic rBB 1.590 1.332 -0.258
B2 Boron diatomic rBB 1.590 1.335 -0.255
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.658 0.253
BC boron monocarbide rBC 1.491 1.249 -0.242
CH3CH2SH ethanethiol rCC 1.528 1.769 0.241
BN boron nitride rBN 1.325 1.093 -0.232
BN boron nitride rBN 1.325 1.093 -0.232
AlS Aluminum sulfide rAlS 2.029 1.801 -0.228
PCl phosphorus chloride rPCl 2.018 1.808 -0.210
BN boron nitride rBN 1.325 1.119 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.498 -0.203
P2 Phosphorus diatomic rPP 1.893 1.694 -0.200
AlN Aluminum nitride rNAl 1.786 1.593 -0.193
LiS Lithium monosulfide rLiS 2.150 2.339 0.189
LiH Lithium Hydride rLiH 1.595 1.407 -0.188
LiH Lithium Hydride rLiH 1.595 1.407 -0.188
OClO Chlorine dioxide rClO 1.470 1.656 0.186
AlH+ aluminum monohydride cation rHAl 1.602 1.425 -0.176
H2O2 Hydrogen peroxide rOO 1.475 1.300 -0.175
CH2O2 Dioxirane rOO 1.516 1.346 -0.170
PS phosphorus sulfide rPS 1.900 1.738 -0.162
HO2 Hydroperoxy radical rOO 1.331 1.177 -0.154
HF+ hydrogen fluoride cation rHF 1.014 0.863 -0.151
BH3NH3 borane ammonia rBN 1.645 1.496 -0.150
HCS+ Thioformyl cation rCS 1.478 1.332 -0.146
AlH2 aluminum dihydride rAlH 1.590 1.448 -0.142
H2O3 Hydrogen trioxide rOO 1.428 1.288 -0.140
SiC silicon monocarbide rCSi 1.722 1.583 -0.138
C5H8O Cyclopentanone rCH 1.095 1.232 0.137
BH Boron monohydride rBH 1.232 1.096 -0.136
BrF5 bromine pentafluoride rFBr 1.689 1.823 0.134
NS+ nitrogen sulfide cation rNS 1.440 1.308 -0.132
I2 Iodine diatomic rII 2.665 2.538 -0.127
O2 Oxygen diatomic rOO 1.208 1.085 -0.123
BeF Beryllium monofluoride rBeF 1.361 1.482 0.121
O2 Oxygen diatomic rOO 1.208 1.087 -0.121
CF3Br Bromotrifluoromethane rCBr 1.923 2.043 0.120
PBr3 Phosphorus tribromide rPBr 2.220 2.101 -0.120
CH2PH H2CPH rCP 1.673 1.555 -0.118
BS boron sulfide rBS 1.609 1.494 -0.115
S2 Sulfur diatomic rSS 1.889 1.774 -0.115
BBr3 Boron tribromide rBBr 1.893 1.779 -0.114
O2+ diatomic oxygen cation rOO 1.116 1.009 -0.107
BBr Boron monobromide rBBr 1.888 1.782 -0.106
LiCl- lithium chloride anion rLiCl 2.180 2.284 0.104
FO Oxygen monofluoride rFO 1.354 1.251 -0.103
BrO Bromine monoxide rOBr 1.718 1.821 0.103
PH+ phosphorus monohydride cation rHP 1.435 1.332 -0.103
PF phosphorus monofluoride rFP 1.593 1.500 -0.093
CH3CHNOH Acetaldoxime rNO 1.408 1.316 -0.092
NF nitrogen fluoride rNF 1.317 1.225 -0.092
CH2NOH formaldoxime rN-O 1.408 1.317 -0.091
HF Hydrogen fluoride rHF 0.917 0.826 -0.090
BeF2 Beryllium fluoride rBeF 1.400 1.490 0.090
H2CS Thioformaldehyde rCS 1.611 1.523 -0.088
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
SCl sulfur monochloride rSCl 1.975 1.889 -0.086
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.687 0.084
NO- nitric oxide anion rNO 1.258 1.175 -0.083
LiO lithium oxide rLiO 1.688 1.770 0.082
NaBr Sodium Bromide rNaBr 2.502 2.420 -0.082
NO- nitric oxide anion rNO 1.258 1.178 -0.080
FNO2 Nitryl fluoride rNF 1.467 1.388 -0.079
C2 Carbon diatomic rCC 1.243 1.164 -0.078
NF nitrogen fluoride rNF 1.317 1.244 -0.073
SiH+ silicon monohydride cation rHSi 1.504 1.432 -0.072
SiH+ silicon monohydride cation rHSi 1.504 1.432 -0.072
CH Methylidyne rCH 1.120 1.048 -0.072
Cl2 Chlorine diatomic rClCl 1.988 1.918 -0.070
B3N3H6 borazine rHN 1.050 0.980 -0.070
SF Monosulfur monofluoride rSF 1.599 1.530 -0.070
PH phosphorus monohydride rPH 1.422 1.353 -0.070
C2- carbon diatomic anion rCC 1.268 1.199 -0.069
AlO Aluminum monoxide rAlO 1.618 1.550 -0.068
HOCO+ Hydrocarboxyl cation rCO 1.209 1.277 0.068
C3F8 perfluoropropane rCC 1.546 1.614 0.068
PH phosphorus monohydride rHP 1.420 1.353 -0.067
SiH Silylidyne rSiH 1.520 1.453 -0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.340 -0.067
ZnH2 Zinc hydride rHZn 1.535 1.469 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.484 -0.066
SCl sulfur monochloride rSCl 1.975 1.910 -0.065
PH phosphorus monohydride rHP 1.418 1.353 -0.065
GeH germylidene rHGe 1.588 1.523 -0.065
D2 Deuterium diatomic rDD 0.742 0.676 -0.065
H2 Hydrogen diatomic rHH 0.741 0.676 -0.065
HD Deuterium hydride rDH 0.741 0.677 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
BH3NH3 borane ammonia rHB 1.206 1.142 -0.064
SiCl3CH3 methyltrichlorosilane rCSi 1.848 1.784 -0.064
CH3SH Methanethiol rCS 1.818 1.755 -0.063
ClO Monochlorine monoxide rClO 1.596 1.659 0.063
BC boron monocarbide rBC 1.491 1.429 -0.062
NS Mononitrogen monosulfide rNS 1.497 1.435 -0.062
B3N3H6 borazine rBN 1.436 1.374 -0.061
SiH2 silicon dihydride rSiH 1.514 1.454 -0.060
NH+ imidogen cation rHN 1.070 1.011 -0.059
C12H8 biphenylene rCC 1.524 1.467 -0.057
C12H8 biphenylene rCC 1.524 1.467 -0.057
C4 Carbon tetramer rCC 1.304 1.247 -0.057
SiH2 silicon dihydride rSiH 1.514 1.457 -0.057
C3H3NO Oxazole rCO 1.357 1.414 0.057
NF2 Difluoroamino radical rNF 1.370 1.313 -0.057
BH+ boron monohydride cation rHB 1.215 1.158 -0.056
SCl2 Sulfur dichloride rSCl 2.014 1.959 -0.055
PH3 Phosphine rPH 1.421 1.366 -0.055
GeF+ Germanium monofluoride cation rFGe 1.665 1.610 -0.055
BeCl beryllium monochloride rBeCl 1.797 1.852 0.055
CH3COCl Acetyl Chloride rCCl 1.798 1.744 -0.054
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.814 -0.054
HBr+ hydrogen bromide cation rHBr 1.448 1.502 0.054
HS+ sulfur monohydride cation rHS 1.374 1.321 -0.053
LiF lithium fluoride rLiF 1.564 1.617 0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.053
CHCCH2CH3 1-Butyne rCC 1.457 1.510 0.053
NCl nitrogen monochloride rNCl 1.611 1.558 -0.052
CH2BrF Methane, bromofluoro- rCBr 1.915 1.967 0.052
C3H3NO Oxazole rCN 1.395 1.344 -0.052
CH3CH2SH ethanethiol rCS 1.820 1.769 -0.051
SO+ sulfur monoxide cation rOS 1.424 1.373 -0.051
C3H4O Cyclopropanone rCC 1.575 1.524 -0.051
S2 Sulfur diatomic rSS 1.889 1.838 -0.051
H2S2 Disulfane rSS 2.056 2.107 0.050
197 molecules.