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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 CID/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
CH2BrCl Methane, bromochloro- rCCl 1.755 1.859 0.104
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.910 0.112
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
SiF2 Silicon difluoride rFSi 1.590 1.694 0.104
CCl2 dichloromethylene rCCl 1.711 1.851 0.140
CFCl chlorofluoromethylene rCCl 1.714 1.877 0.163
SF6 Sulfur Hexafluoride rSF 1.561 1.701 0.140
SO2F2 Sulfuryl fluoride rOS 1.405 1.580 0.175
SO2F2 Sulfuryl fluoride rFS 1.530 1.704 0.174
HNCS Isothiocyanic acid rCN 1.207 1.658 0.451
HNCS Isothiocyanic acid rCS 1.567 1.184 -0.383
CH3SO2NH2 methanesulfonamide rCN 1.207 1.764 0.557
CBr Carbon monobromide rCBr 1.821 1.965 0.144
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
KCl Potassium Chloride rKCl 2.667 2.861 0.195
LiCl lithium chloride rLiCl 2.021 2.131 0.110
HClO4 perchloric acid rOCl 1.404 1.746 0.342
HClO4 perchloric acid rOCl 1.414 1.749 0.335
HClO4 perchloric acid rOCl 1.641 1.807 0.166
KH Potassium hydride rKH 2.243 2.396 0.153
SOCl2 thionyl chloride rSCl 2.076 2.321 0.245
SOCl2 thionyl chloride rSO 1.443 1.577 0.134
Br2 Bromine diatomic rBrBr 2.281 2.497 0.216
KBr Potassium Bromide rKBr 2.821 2.980 0.159
Cl2+ chlorine diatomic cation rClCl 1.892 2.153 0.262
Cl2 Chlorine diatomic rClCl 1.988 2.239 0.251
F2SO Thionyl Fluoride rFS 1.585 1.733 0.148
F2SO Thionyl Fluoride rOS 1.413 1.559 0.146
SF4 Sulfur tetrafluoride rSF 1.545 1.701 0.156
SF4 Sulfur tetrafluoride rSF 1.646 1.760 0.114
AsCl3 Arsenous trichloride rClAs 2.166 2.304 0.139
BrF3 Bromine trifluoride rFBr 1.721 1.822 0.101
BrF5 bromine pentafluoride rFBr 1.689 1.821 0.132
PBr3 Phosphorus tribromide rPBr 2.220 2.376 0.155
ClF Chlorine monofluoride rFCl 1.628 1.773 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.841 0.144
GeCl Germanium monochloride rClGe 2.164 2.314 0.150
CaBr Calcium monobromide rCaBr 2.594 2.839 0.245
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
SCl2 Sulfur dichloride rSCl 2.013 2.243 0.230
SiF+ silicon monofluoride cation rFSi 1.527 1.643 0.117
SiF silicon monofluoride rSiF 1.604 1.713 0.109
LiK Lithium Potassium rLiK 3.270 3.471 0.201
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
SiP Silicon monophosphide rSiP 2.078 2.203 0.125
Ne2 Neon dimer rNeNe 3.100 2.908 -0.192
As4 Arsenic tetramer rAsAs 2.435 2.583 0.148
Cu2 Copper dimer rCuCu 2.220 2.096 -0.123
NCl nitrogen monochloride rNCl 1.611 1.783 0.172
PS phosphorus sulfide rPS 1.900 2.039 0.139
ClOOCl Dichlorine dioxide rOCl 1.704 1.840 0.136
LiS Lithium monosulfide rLiS 2.150 2.262 0.113
Ar2 Argon dimer rArAr 3.758 4.445 0.687
Si2 Silicon diatomic rSiSi 2.246 2.378 0.132
H2S2 Disulfane rSS 2.056 2.281 0.225
SiH3Br bromosilane rSiBr 2.210 2.329 0.119
HOBr Hypobromous acid rBrO 1.834 1.939 0.105
AlCl Aluminum monochloride rAlCl 2.130 2.311 0.180
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.584 0.175
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.705 0.166
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.726 0.130
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.257 0.227
SF5Cl sulfur chloropentafluoride rFS 1.576 1.715 0.139
SF2 sulfur difluoride rSF 1.587 1.728 0.140
SO Sulfur monoxide rOS 1.500 1.646 0.146
SO Sulfur monoxide rSO 1.481 1.615 0.134
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.417 0.377
BrCl Bromine monochloride rClBr 2.136 2.365 0.229
BrF Bromine monofluoride rFBr 1.759 1.860 0.101
CrH Chromium hydride rHCr 1.655 1.818 0.163
NBr nitrogen monobromide rNBr 1.765 1.904 0.139
Be2 Beryllium diatomic rBeBe 2.460 4.613 2.153
PO- phosphorus monoxide anion rOP 1.540 1.674 0.134
PO Phosphorus monoxide rPO 1.476 1.588 0.112
CaH Calcium monohydride rCaH 2.003 2.202 0.200
SiBr Silicon monobromide rSiBr 2.209 2.377 0.168
SiF3 Silicon trifluoride radical rFSi 1.565 1.672 0.107
SCl sulfur monochloride rSCl 1.975 2.174 0.199
BrO Bromine monoxide rOBr 1.718 1.821 0.103
PF+ phosphorus monofluoride cation rFP 1.500 1.645 0.145
SF Monosulfur monofluoride rSF 1.599 1.735 0.135
GaCl Gallium monochloride rClGa 2.202 2.325 0.124
FSN Thiazyl fluoride rFS 1.643 1.798 0.155
CaS Calcium sulfide rSCa 2.318 2.704 0.386
OPCl Phosphorus oxychloride rPCl 2.059 2.273 0.214
OPCl Phosphorus oxychloride rPO 1.462 1.567 0.105
S2+ sulfur dimer cation rSS 1.825 1.988 0.163
AlN Aluminum nitride rNAl 1.786 1.908 0.122
S2N2 Disulfur dinitride rNS 1.642 1.792 0.150
K2 Potassium dimer rKK 3.905 4.199 0.294
Mg2 Magnesium diatomic rMgMg 3.891 5.714 1.823
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.690 0.285
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.769 0.166
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.836 0.123
CaC Calcium monocarbide rCCa 2.302 2.490 0.189
102 molecules.