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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
C2H6O2S Dimethyl sulfone rSO 1.431 1.647 0.216
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
C3H3NO Isoxazole rCH 1.075 1.441 0.366
C2H4O3 trioxolane124 rCN 1.303 2.278 0.975
C2H4S Thiirane rCS 1.815 1.926 0.111
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.445 0.346
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.893 0.114
CaO Calcium monoxide rOCa 1.822 2.101 0.279
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
HCCl Chloromethylene rCCl 1.696 1.847 0.151
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
C4H6 1-Methylcyclopropene rCH 1.085 4.220 3.135
C4H6 1-Methylcyclopropene rCH 1.087 3.459 2.372
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.533 0.463
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.536 0.236
CH3SO2NH2 methanesulfonamide rCN 1.207 1.764 0.557
NHCl2 dichloroamine rNCl 1.760 1.878 0.118
CBr Carbon monobromide rCBr 1.821 1.965 0.144
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.262 0.224
CH2Cl chloromethyl radical rCCl 1.691 1.800 0.109
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
SO3 Sulfur trioxide rSO 1.418 1.594 0.176
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
CaBr2 Calcium dibromide rCaBr 2.616 2.783 0.167
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
HOCl hypochlorous acid rClO 1.697 1.839 0.142
GeCl Germanium monochloride rClGe 2.164 2.314 0.150
CaBr Calcium monobromide rCaBr 2.594 2.839 0.245
NCl3 nitrogen trichloride rNCl 1.754 1.887 0.133
OClO Chlorine dioxide rClO 1.470 1.712 0.242
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 diatomic rNeNe 3.100 2.908 -0.192
Se2 Selenium diatomic rSeSe 2.166 2.289 0.123
As4 Arsenic tetramer rAsAs 2.435 2.583 0.148
Cu2 Copper diatomic 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
SiS silicon monosulfide rSiS 1.929 2.034 0.105
Ar2 Argon diatomic rArAr 3.758 4.445 0.687
Ar2+ Argon diatomic cation rArAr 2.320 2.618 0.298
S3 Sulfur trimer rSS 1.917 2.100 0.183
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
SiH3Cl chlorosilane rSiCl 2.051 2.215 0.164
HOBr Hypobromous acid rBrO 1.834 1.939 0.105
SiH3F monofluorosilane rSiF 1.595 1.703 0.109
HSiBr monobromosilylene rSiBr 2.237 2.379 0.142
AlCl Aluminum monochloride rAlCl 2.130 2.311 0.180
ClF5 chlorinepentafluoride rFCl 1.650 1.796 0.146
FSSF Difluorodisulfane rSS 1.890 2.171 0.281
FSSF Difluorodisulfane rFS 1.635 1.749 0.114
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
KrF2 Krypton difluoride rFKr 1.875 2.020 0.145
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
SiH2F2 difluorosilane rSiF 1.576 1.682 0.106
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
HSSSH trisulfane rHS 1.344 2.265 0.921
HSSSH trisulfane rSS 2.053 2.265 0.212
HSSSH trisulfane rSS 2.054 2.265 0.211
BrCl Bromine monochloride rClBr 2.136 2.365 0.229
BrF Bromine monofluoride rFBr 1.759 1.860 0.101
PF2 Phosphorus difluoride rPF 1.579 1.705 0.126
HSiCl Chlorosilylene rSiCl 2.067 2.261 0.194
SiCl Clorosilylidyne rSiCl 2.061 2.260 0.198
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
SeCl2 Selenium Dichloride rClSe 2.157 2.343 0.186
SiBr Silicon monobromide rSiBr 2.209 2.377 0.168
SiBr+ Silicon monobromide cation rSiBr 2.095 2.234 0.138
SiF3 Silicon trifluoride radical rFSi 1.565 1.672 0.107
ClO Monochlorine monoxide rClO 1.596 1.713 0.117
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
BH3PH3 borane phosphine rBP 1.937 2.083 0.146
S4 Sulfur tetramer rSS 1.898 2.087 0.189
S4 Sulfur tetramer rSS 2.155 2.289 0.134
CaS Calcium sulfide rSCa 2.318 2.704 0.386
SSO Disulfur monoxide rSS 1.884 2.066 0.182
SSO Disulfur monoxide rSO 1.456 1.620 0.164
OPCl Phosphorus oxychloride rPCl 2.059 2.273 0.214
OPCl Phosphorus oxychloride rPO 1.462 1.567 0.105
AlBr Aluminum monobromide rAlBr 2.295 2.430 0.135
S2 Sulfur diatomic rSS 1.889 2.070 0.181
S2+ sulfur diatomic 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 diatomic 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
Si2H2 disilyne rSiSi 2.215 2.344 0.129
HOSH hydrogen thioperoxide rSO 1.662 1.811 0.150
SFCl Sulfur chloride fluoride rSCl 1.994 2.226 0.232
SFCl Sulfur chloride fluoride rFS 1.606 1.741 0.135
CaC Calcium monocarbide rCCa 2.302 2.490 0.189
156 molecules.