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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/aug-cc-pVTZ

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 3.411 2.324
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
HSSSH trisulfane rHS 1.344 2.076 0.732
HSSSH trisulfane rHS 1.344 2.076 0.732
HSSSH trisulfane rHS 1.344 2.075 0.732
HSSSH trisulfane rHS 1.344 2.075 0.732
HSSSH trisulfane rHS 1.344 2.075 0.731
HSSSH trisulfane rHS 1.344 2.075 0.731
S4 Sulfur tetramer rSS 2.155 2.877 0.722
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.754 0.656
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
S4 Sulfur tetramer rSS 2.155 2.603 0.448
S4 Sulfur tetramer rSS 2.155 2.601 0.446
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.501 0.408
Ar2 Argon diatomic rArAr 3.758 4.150 0.392
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
CH2CHCH2F Allyl Fluoride rHC 1.130 1.489 0.359
ONNO NO dimer rNN 2.236 1.881 -0.355
C3H3NO Isoxazole rCH 1.075 1.418 0.343
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
C4H10O Methyl propyl ether rCH 1.099 1.412 0.313
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
C2H2+ acetylene cation rCH 1.077 1.316 0.239
Si2H2 disilyne rSiSi 2.215 1.980 -0.236
S4 Sulfur tetramer rSS 1.898 2.131 0.233
Si2H2 disilyne rSiH 1.668 1.458 -0.210
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
S3 Sulfur trimer rSS 1.917 2.097 0.180
Si2H2 disilyne rSiH 1.668 1.488 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
Ar2+ Argon diatomic cation rArAr 2.320 2.474 0.154
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
N2 Nitrogen diatomic rNN 1.098 1.212 0.114
N2 Nitrogen diatomic rNN 1.098 1.212 0.114
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
Si2H2 disilyne rSiSi 2.215 2.108 -0.107
Si2H2 disilyne rSiSi 2.215 2.123 -0.093
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
B4H10 Tetraborane(10) rHB 1.484 1.409 -0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
B2 Boron diatomic rBB 1.590 1.518 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.444 -0.068
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.513 -0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
C4H8O2 Ethyl acetate rCO 1.448 1.510 0.062
B4H10 Tetraborane(10) rHB 1.315 1.253 -0.062
ClNO2 Nitryl chloride rNCl 1.840 1.902 0.062
SiC silicon monocarbide rCSi 1.722 1.661 -0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
FSN Thiazyl fluoride rFS 1.643 1.697 0.054
C2H2+ acetylene cation rCC 1.253 1.306 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
Si2H2 disilyne rSiH 1.668 1.719 0.051
131 molecules.