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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 AM1

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H10 biphenyl rCC 1.489 7.068 5.579
C12H8 biphenylene rCC 1.428 6.207 4.779
C12H8 biphenylene rCC 1.370 2.894 1.524
C12H8 biphenylene rCC 1.372 2.467 1.095
Mg2 Magnesium diatomic rMgMg 3.891 4.794 0.903
ONNO NO dimer rNN 2.236 1.410 -0.826
Be2 Beryllium diatomic rBeBe 2.460 1.754 -0.706
Si2 Silicon diatomic rSiSi 2.246 1.663 -0.583
MgH+ magnesium monohydride cation rHMg 1.652 2.223 0.571
B2 Boron diatomic rBB 1.590 1.068 -0.522
Si2 Silicon diatomic rSiSi 2.246 1.800 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
C4H6O2 2,3-Butanedione rCH 1.114 1.520 0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.519 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.513 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.508 0.395
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
AlN Aluminum nitride rNAl 1.786 1.425 -0.361
Be2 Beryllium diatomic rBeBe 2.460 2.108 -0.352
C4H8O2 1,3-Dioxane rCH 1.095 1.412 0.317
AlCl Aluminum monochloride rAlCl 2.130 1.836 -0.294
B2 Boron diatomic rBB 1.590 1.306 -0.284
B2 Boron diatomic rBB 1.590 1.306 -0.284
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.306 0.275
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
BC boron monocarbide rBC 1.491 1.249 -0.242
BN boron nitride rBN 1.325 1.093 -0.232
BN boron nitride rBN 1.325 1.093 -0.232
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
LiH Lithium Hydride rLiH 1.595 1.407 -0.188
AlH+ aluminum monohydride cation rHAl 1.602 1.425 -0.176
CH2O2 Dioxirane rOO 1.516 1.346 -0.170
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
H2O3 Hydrogen trioxide rOO 1.428 1.288 -0.140
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 1.087 -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
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
PH+ phosphorus monohydride cation rHP 1.435 1.332 -0.103
PF phosphorus monofluoride rPF 1.593 1.500 -0.093
NF nitrogen fluoride rNF 1.317 1.225 -0.092
BeF2 Beryllium fluoride rBeF 1.400 1.490 0.090
BeCl2 Beryllium chloride rBeCl 1.750 1.837 0.087
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
SCl sulfur monochloride rSCl 1.975 1.889 -0.086
NO- nitric oxide anion rNO 1.258 1.175 -0.083
NaBr Sodium Bromide rNaBr 2.502 2.420 -0.082
NO- nitric oxide anion rNO 1.258 1.178 -0.080
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
PH phosphorus monohydride rPH 1.422 1.353 -0.070
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
ZnH2 Zinc hydride rHZn 1.535 1.469 -0.066
PH phosphorus monohydride rHP 1.418 1.353 -0.065
D2 Deuterium diatomic rDD 0.742 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
ClO Monochlorine monoxide rClO 1.596 1.659 0.063
BC boron monocarbide rBC 1.491 1.429 -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
SiH2 silicon dihydride rSiH 1.514 1.457 -0.057
SCl2 Sulfur dichloride rSCl 2.014 1.959 -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
SH+ sulfur monohydride cation rHS 1.374 1.321 -0.053
NCl nitrogen monochloride rNCl 1.611 1.558 -0.052
SO+ sulfur monoxide cation rOS 1.424 1.373 -0.051
S2 Sulfur diatomic rSS 1.889 1.838 -0.051
93 molecules.