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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
CF3Br Bromotrifluoromethane rCBr 1.923 2.043 0.120
CH2O2 Dioxirane rOO 1.516 1.346 -0.170
C3H3NO Isoxazole rCH 1.075 1.462 0.387
SiC silicon monocarbide rCSi 1.722 1.583 -0.138
OCS Carbonyl sulfide rCS 1.560 1.459 -0.101
CI4 tetraiodomethane rCI 2.157 2.038 -0.119
C4H10O Methyl propyl ether rCC 1.530 1.117 -0.413
C4H10O Methyl propyl ether rCH 1.099 1.416 0.317
LiOH lithium hydroxide rLiO 1.582 1.763 0.182
SF6 Sulfur Hexafluoride rSF 1.561 1.674 0.113
ClNO Nitrosyl chloride rNCl 1.975 1.731 -0.244
C4H6 1-Methylcyclopropene rCH 1.085 4.226 3.141
C4H6 1-Methylcyclopropene rCH 1.087 3.391 2.304
C4H6 1-Methylcyclopropene rCC 1.476 2.259 0.783
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.818 0.720
C4H6 1-Methylcyclopropene rCH 1.098 1.814 0.716
C4H6 1-Methylcyclopropene rCH 1.070 1.492 0.422
C4H6 1-Methylcyclopropene rCC 1.515 1.106 -0.409
C4H6 1-Methylcyclopropene rCC 1.300 1.487 0.187
CH3SO2NH2 methanesulfonamide rCN 1.207 1.601 0.394
HO2 Hydroperoxy radical rOO 1.331 1.177 -0.154
LiBr Lithium Bromide rLiBr 2.170 2.036 -0.134
I2 Iodine diatomic rII 2.665 2.538 -0.127
LiH Lithium Hydride rLiH 1.595 1.407 -0.188
HF+ hydrogen fluoride cation rHF 1.014 0.863 -0.151
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
FNO Nitrosyl fluoride rNF 1.512 1.367 -0.145
BrF5 bromine pentafluoride rFBr 1.689 1.823 0.134
PBr3 Phosphorus tribromide rPBr 2.220 2.101 -0.120
NH2OH hydroxylamine rNO 1.453 1.342 -0.111
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
SiS silicon monosulfide rSiS 1.929 1.794 -0.135
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
FSSF Difluorodisulfane rSS 1.890 2.131 0.241
BF Boron monofluoride rBF 1.267 1.152 -0.114
BH3NH3 borane ammonia rBN 1.645 1.496 -0.149
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
HSSSH trisulfane rHS 1.344 1.945 0.602
HSSSH trisulfane rSS 2.053 1.930 -0.123
HSSSH trisulfane rSS 2.054 1.945 -0.109
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
HBS hydrogen boron sulfide rBS 1.599 1.479 -0.121
H2O3 Hydrogen trioxide rOO 1.428 1.288 -0.140
BrO+ Bromine monoxide cation rOBr 1.635 1.745 0.110
BrO Bromine monoxide rOBr 1.718 1.821 0.103
PN Phosphorus mononitride rPN 1.491 1.382 -0.109
CH2CS Thioketene rCS 1.554 1.440 -0.114
B4H10 Tetraborane(10) rBB 1.856 1.726 -0.130
B4H10 Tetraborane(10) rHB 1.315 1.214 -0.101
BH3PH3 borane phosphine rBP 1.937 1.486 -0.451
BH3PH3 borane phosphine rHP 1.399 1.259 -0.140
B5H9 pentaborane9 rBB 1.687 1.570 -0.117
BBr Boron monobromide rBBr 1.888 1.782 -0.106
AlP Aluminum monophosphide rAlP 2.400 1.788 -0.612
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
Si2H2 disilyne rSiSi 2.215 2.326 0.111
AlC Aluminum carbide rCAl 1.955 1.682 -0.273
CH2PH Phosphaethene rCP 1.673 1.555 -0.118
AlNC Aluminum isocyanide rAlN 1.855 1.670 -0.185
92 molecules.