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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

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
CF3Br Bromotrifluoromethane rCBr 1.923 2.043 0.120
CH2O2 Dioxirane rOO 1.516 1.346 -0.170
SiC silicon monocarbide rCSi 1.722 1.583 -0.138
HNCS Isothiocyanic acid rCS 1.567 1.220 -0.346
HNCS Isothiocyanic acid rCN 1.207 1.473 0.266
CH3SO2NH2 methanesulfonamide rCN 1.207 1.601 0.394
HO2 Hydroperoxy radical rOO 1.331 1.177 -0.154
I2 Iodine diatomic rII 2.665 2.538 -0.127
LiH Lithium Hydride rLiH 1.595 1.407 -0.188
H2O2 Hydrogen peroxide rOO 1.475 1.300 -0.175
O2 Oxygen diatomic rOO 1.208 1.085 -0.123
O2+ diatomic oxygen cation rOO 1.116 1.009 -0.107
BrF5 bromine pentafluoride rFBr 1.689 1.823 0.134
PBr3 Phosphorus tribromide rPBr 2.220 2.101 -0.120
O3 Ozone rOO 1.278 1.160 -0.118
BN boron nitride rBN 1.325 1.119 -0.206
OClO Chlorine dioxide rClO 1.470 1.656 0.186
BBr3 Boron tribromide rBBr 1.893 1.779 -0.114
NS+ nitrogen sulfide cation rNS 1.440 1.308 -0.132
Li2O dilithium oxide rLiO 1.606 1.751 0.145
FO Oxygen monofluoride rFO 1.354 1.251 -0.103
SiP Silicon monophosphide rSiP 2.078 1.717 -0.361
MgOH magnesium hydroxide rMgO 1.767 2.343 0.576
P2 Phosphorus diatomic rPP 1.893 1.694 -0.200
BS boron sulfide rBS 1.609 1.494 -0.115
AlS Aluminum sulfide rAlS 2.029 1.801 -0.228
PS phosphorus sulfide rPS 1.900 1.738 -0.162
ClOOCl Dichlorine dioxide rOO 1.426 1.191 -0.235
LiS Lithium monosulfide rLiS 2.150 2.339 0.189
Si2 Silicon diatomic rSiSi 2.246 1.800 -0.446
BH3CO Borane carbonyl rBC 1.534 1.425 -0.109
AlCl Aluminum monochloride rAlCl 2.130 1.836 -0.294
BeF Beryllium monofluoride rBeF 1.361 1.482 0.121
BH3NH3 borane ammonia rBN 1.645 1.496 -0.150
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.306 0.275
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 1.862 -0.378
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.386 0.346
CrH Chromium hydride rHCr 1.655 0.378 -1.277
MgH+ magnesium monohydride cation rMgH 1.652 2.223 0.571
Be2 Beryllium diatomic rBeBe 2.460 2.108 -0.352
B2 Boron diatomic rBB 1.590 1.332 -0.258
AlH2 aluminum dihydride rAlH 1.590 1.448 -0.142
H2O3 Hydrogen trioxide rOO 1.428 1.288 -0.140
BrO Bromine monoxide rOBr 1.718 1.821 0.103
BBr Boron monobromide rBBr 1.888 1.782 -0.106
AlP Aluminum monophosphide rAlP 2.220 1.661 -0.559
AlP Aluminum monophosphide rAlP 2.260 1.788 -0.472
OPCl Phosphorus oxychloride rPCl 2.059 1.917 -0.142
S2 Sulfur diatomic rSS 1.889 1.774 -0.115
AlN Aluminum nitride rNAl 1.786 1.593 -0.193
Mg2 Magnesium diatomic rMgMg 3.891 4.794 0.903
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.658 0.253
Al2 Aluminum diatomic rAlAl 2.701 2.296 -0.405
HCS+ Thioformyl cation rCS 1.478 1.332 -0.146
AlC Aluminum carbide rCAl 1.955 1.682 -0.273
ONNO NO dimer rNN 2.236 1.410 -0.826
CH2PH H2CPH rCP 1.673 1.555 -0.118
59 molecules.