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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.205 3.120
C4H6 1-Methylcyclopropene rCH 1.087 3.408 2.321
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.829 0.742
HSSSH trisulfane rHS 1.344 2.081 0.738
HSSSH trisulfane rHS 1.344 2.081 0.738
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
S4 Sulfur tetramer rSS 2.155 2.880 0.725
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Ne2 Neon diatomic rNeNe 3.100 2.662 -0.438
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
S4 Sulfur tetramer rSS 2.155 2.561 0.406
ONNO NO dimer rNN 2.236 1.831 -0.405
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.489 0.359
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
C3H3NO Isoxazole rCH 1.075 1.418 0.343
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H10O Methyl propyl ether rCH 1.099 1.401 0.302
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
Ar2 Argon diatomic rArAr 3.758 4.009 0.251
Ar2+ Argon diatomic cation rArAr 2.320 2.571 0.251
Si2H2 disilyne rSiSi 2.215 1.966 -0.250
C2H2+ acetylene cation rCH 1.077 1.317 0.240
S4 Sulfur tetramer rSS 1.898 2.135 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Si2H2 disilyne rSiH 1.668 1.464 -0.204
C4H6 1-Methylcyclopropene rCC 1.300 1.503 0.203
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
S3 Sulfur trimer rSS 1.917 2.095 0.178
Si2H2 disilyne rSiH 1.668 1.496 -0.172
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.168
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.518 0.159
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
ClOOCl Dichlorine dioxide rOO 1.426 1.300 -0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
Si2H2 disilyne rSiSi 2.215 2.092 -0.124
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
N2 Nitrogen diatomic rNN 1.213 1.093 -0.119
LiK Lithium Potassium rLiK 3.270 3.385 0.115
K2 Potassium diatomic rKK 3.905 4.014 0.109
Si2H2 disilyne rSiSi 2.215 2.106 -0.109
N2 Nitrogen diatomic rNN 1.098 1.199 0.102
N2 Nitrogen diatomic rNN 1.098 1.199 0.102
ClOOCl Dichlorine dioxide rOCl 1.704 1.804 0.100
SeO3 selenium trioxide rSeO 1.688 1.601 -0.087
SiC silicon monocarbide rCSi 1.722 1.640 -0.081
Ne2+ Neon diatomic cation rNeNe 1.765 1.839 0.074
B4H10 Tetraborane(10) rHB 1.484 1.413 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
CO Carbon monoxide rCO 1.128 1.199 0.070
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.672 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
C2 Carbon diatomic rCC 1.243 1.305 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
Si2H2 disilyne rSiH 1.668 1.727 0.059
C4H8O2 Ethyl acetate rCO 1.448 1.507 0.059
He2+ helium diatomic cation rHeHe 1.081 1.138 0.058
B2 Boron diatomic rBB 1.590 1.643 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
B4H10 Tetraborane(10) rHB 1.315 1.263 -0.052
C3H3NO Isoxazole rCC 1.356 1.304 -0.052
TiH Titanium monohydride rHTi 1.785 1.734 -0.051
C2H2+ acetylene cation rCC 1.253 1.303 0.050
123 molecules.