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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 HSEh1PBE/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.418 2.331
C4H6 1-Methylcyclopropene rCC 1.476 2.266 0.790
C4H6 1-Methylcyclopropene rCH 1.087 1.840 0.753
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.736
HSSSH trisulfane rHS 1.344 2.080 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
S4 Sulfur tetramer rSS 2.155 2.888 0.733
C4H6 1-Methylcyclopropene rCH 1.098 1.789 0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
ONNO NO dimer rNN 2.236 1.823 -0.413
C4H6 1-Methylcyclopropene rCC 1.515 1.102 -0.413
C2H4F2 1,2-difluoroethane rCH 1.093 1.500 0.407
S4 Sulfur tetramer rSS 2.155 2.555 0.400
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
C3H3NO Isoxazole rCH 1.075 1.421 0.346
Mg2 Magnesium diatomic rMgMg 3.891 3.572 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.305 0.265
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
Ar2+ Argon diatomic cation rArAr 2.320 2.575 0.255
C2H2+ acetylene cation rCH 1.077 1.325 0.248
S4 Sulfur tetramer rSS 1.898 2.138 0.240
Si2H2 disilyne rSiSi 2.215 1.978 -0.237
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Si2H2 disilyne rSiH 1.668 1.473 -0.195
S3 Sulfur trimer rSS 1.917 2.098 0.181
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
Si2H2 disilyne rSiH 1.668 1.506 -0.162
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.518 0.159
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
ClOOCl Dichlorine dioxide rOO 1.426 1.302 -0.124
Ar2 Argon diatomic rArAr 3.758 3.873 0.115
Si2H2 disilyne rSiSi 2.215 2.101 -0.115
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.213 1.101 -0.111
N2 Nitrogen diatomic rNN 1.098 1.204 0.107
N2 Nitrogen diatomic rNN 1.098 1.204 0.107
ClOOCl Dichlorine dioxide rOCl 1.704 1.803 0.099
Si2H2 disilyne rSiSi 2.215 2.122 -0.094
SeO3 selenium trioxide rSeO 1.688 1.609 -0.079
Si2H2 disilyne rSiH 1.668 1.746 0.078
CO Carbon monoxide rCO 1.128 1.206 0.077
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.676 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.599 0.069
SiF+ silicon monofluoride cation rFSi 1.527 1.595 0.068
SiC silicon monocarbide rCSi 1.722 1.654 -0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.632 0.067
B2 Boron diatomic rBB 1.590 1.654 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
B4H10 Tetraborane(10) rHB 1.484 1.421 -0.063
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.600 0.061
SiF2 Silicon difluoride rFSi 1.590 1.651 0.061
SiF2 Silicon difluoride rFSi 1.590 1.651 0.061
FSN Thiazyl fluoride rFS 1.643 1.704 0.061
Ne2+ Neon diatomic cation rNeNe 1.765 1.825 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
C4H8O2 Ethyl acetate rCO 1.448 1.507 0.059
SiH2F2 difluorosilane rSiF 1.576 1.635 0.059
C2H2+ acetylene cation rCC 1.253 1.311 0.059
SiHF3 trifluorosilane rSiF 1.563 1.621 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
SiF silicon monofluoride rSiF 1.604 1.662 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
AlCl Aluminum monochloride rAlCl 2.130 2.187 0.057
SF4 Sulfur tetrafluoride rSF 1.545 1.601 0.056
HCO Formyl radical rCH 1.080 1.136 0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
AlBr Aluminum monobromide rAlBr 2.295 2.350 0.055
SiH3F monofluorosilane rSiF 1.595 1.649 0.055
BN boron nitride rBN 1.325 1.271 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
PF5 Phosphorus pentafluoride rPF 1.534 1.586 0.052
PF2 Phosphorus difluoride rPF 1.579 1.631 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
SiBr Silicon monobromide rSiBr 2.209 2.259 0.050
He2+ helium diatomic cation rHeHe 1.081 1.131 0.050
142 molecules.