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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 B2PLYP=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.201 3.116
C4H6 1-Methylcyclopropene rCH 1.087 3.413 2.326
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
HSSSH trisulfane rHS 1.344 2.095 0.751
HSSSH trisulfane rHS 1.344 2.095 0.751
S4 Sulfur tetramer rSS 2.155 2.905 0.750
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
Ar2 Argon diatomic rArAr 3.758 4.266 0.508
S4 Sulfur tetramer rSS 2.155 2.655 0.500
S4 Sulfur tetramer rSS 2.155 2.655 0.500
CH3SO2NH2 methanesulfonamide rCN 1.207 1.699 0.492
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.502 0.409
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
C3H3NO Isoxazole rCH 1.075 1.419 0.344
ONNO NO dimer rNN 2.236 1.907 -0.330
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
C4H10O Methyl propyl ether rCH 1.099 1.412 0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CaO Calcium monoxide rOCa 1.822 2.122 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CaS Calcium sulfide rSCa 2.318 2.581 0.263
S4 Sulfur tetramer rSS 1.898 2.151 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
C2H2+ acetylene cation rCH 1.077 1.314 0.238
Si2H2 disilyne rSiSi 2.215 1.980 -0.235
Si2H2 disilyne rSiH 1.668 1.457 -0.211
Ar2+ Argon diatomic cation rArAr 2.320 2.531 0.211
C4H6 1-Methylcyclopropene rCC 1.300 1.509 0.209
CaBr Calcium monobromide rCaBr 2.594 2.796 0.202
CaC Calcium monocarbide rCCa 2.302 2.502 0.201
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
S3 Sulfur trimer rSS 1.917 2.116 0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
Si2H2 disilyne rSiH 1.668 1.490 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
CaBr2 Calcium dibromide rCaBr 2.616 2.747 0.131
N2 Nitrogen diatomic rNN 1.098 1.213 0.115
N2 Nitrogen diatomic rNN 1.098 1.213 0.115
N2 Nitrogen diatomic rNN 1.213 1.100 -0.112
N2 Nitrogen diatomic rNN 1.213 1.100 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
Si2H2 disilyne rSiSi 2.215 2.113 -0.102
KH Potassium hydride rKH 2.243 2.344 0.101
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.704 0.101
KOH Potassium hydroxide rOK 2.212 2.309 0.097
FSN Thiazyl fluoride rFS 1.643 1.736 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
Si2H2 disilyne rSiSi 2.215 2.127 -0.088
ClOOCl Dichlorine dioxide rOCl 1.704 1.788 0.084
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.793 0.080
Be2 Beryllium diatomic rBeBe 2.460 2.385 -0.075
B4H10 Tetraborane(10) rHB 1.484 1.410 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
OClO Chlorine dioxide rClO 1.470 1.539 0.069
ClOOCl Dichlorine dioxide rOO 1.426 1.358 -0.067
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.067
C2 Carbon diatomic rCC 1.243 1.309 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
C4H8O2 Ethyl acetate rCO 1.448 1.510 0.062
B4H10 Tetraborane(10) rHB 1.315 1.253 -0.062
Si2H2 disilyne rSiH 1.668 1.728 0.060
SiC silicon monocarbide rCSi 1.722 1.665 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.054
OPCl Phosphorus oxychloride rPCl 2.059 2.112 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
SiBr Silicon monobromide rSiBr 2.209 2.262 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.592 0.053
Cl2+ chlorine diatomic cation rClCl 1.892 1.944 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
CFCl chlorofluoromethylene rCCl 1.714 1.766 0.052
C2H2+ acetylene cation rCC 1.253 1.304 0.051
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.089 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
SSO Disulfur monoxide rSS 1.884 1.936 0.051
SFCl Sulfur chloride fluoride rSCl 1.994 2.045 0.051
131 molecules.