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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=FULLultrafine/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H4N2 Succinonitrile rCN 1.161 4.831 3.670
C4H6 1-Methylcyclopropene rCH 1.085 4.197 3.112
C3H4N2 1H-Pyrazole rNN 1.351 4.305 2.954
C3H4N2 1H-Pyrazole rCN 1.332 4.025 2.693
C4H4N2 Succinonitrile rCN 1.161 3.826 2.665
C4H6 1-Methylcyclopropene rCH 1.087 3.407 2.320
C3H4N2 1H-Pyrazole rCN 1.360 3.258 1.898
H2SO4 Sulfuric acid rOH 0.970 2.845 1.875
C4H8S Thiophene, tetrahydro- rCC 1.532 3.293 1.761
C3H4N2 1H-Pyrazole rCC 1.417 3.162 1.745
C3H4N2 1H-Pyrazole rNH 1.002 2.744 1.742
Li2 Lithium diatomic rLiLi 2.673 4.288 1.615
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.422 1.305
C3H4N2 1H-Pyrazole rCH 1.083 2.122 1.039
H2ONH3 Water Ammonia Dimer rNH 2.983 1.964 -1.019
C3H4N2 1H-Pyrazole rCC 1.374 2.268 0.894
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C4H6 1-Methylcyclopropene rCH 1.087 1.821 0.734
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
HSSSH trisulfane rHS 1.344 2.072 0.729
HSSSH trisulfane rHS 1.344 2.072 0.729
HSSSH trisulfane rHS 1.344 2.072 0.728
HSSSH trisulfane rHS 1.344 2.072 0.728
C4H8S Thiophene, tetrahydro- rCH 1.117 1.839 0.722
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.165 0.719
S4 Sulfur tetramer rSS 2.155 2.872 0.717
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
Na2Cl2 Disodium dichloride rNaCl 2.584 3.160 0.576
HCP+ Phosphaethyne cation rCP 1.601 1.079 -0.523
C4H4N2 Succinonitrile rCC 1.561 1.088 -0.473
C4H4N2 Succinonitrile rCC 1.561 1.088 -0.473
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
S4 Sulfur tetramer rSS 2.155 2.596 0.441
S4 Sulfur tetramer rSS 2.155 2.595 0.440
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
C4H4N2 Succinonitrile rCH 1.123 1.539 0.416
C4H4N2 Succinonitrile rCH 1.123 1.538 0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
CH2CHCH2F Allyl Fluoride rHC 1.130 1.489 0.359
ONNO NO dimer rNN 2.236 1.877 -0.359
ONNO NO dimer rNN 2.236 1.877 -0.359
ONNO NO dimer rNN 2.236 1.877 -0.359
CH2CHCH2F Allyl Fluoride rHC 1.130 1.487 0.357
C4H4N2 Succinonitrile rCH 1.111 1.457 0.346
C4H4N2 Succinonitrile rCH 1.111 1.456 0.345
C3H3NO Isoxazole rCH 1.075 1.417 0.342
Al2 Aluminum diatomic rAlAl 2.701 2.363 -0.338
C3H4N2 1H-Pyrazole rCH 1.080 1.407 0.327
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
C4H8S Thiophene, tetrahydro- rCS 1.835 2.152 0.317
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
Al2 Aluminum diatomic rAlAl 2.701 3.010 0.309
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C2H3N3 1H-1,2,4-Triazole rCH 1.054 1.322 0.268
C3H4N2 1H-Pyrazole rCH 1.082 1.345 0.263
Si2H2 disilyne rSiSi 2.215 1.974 -0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
C2H2+ acetylene cation rCH 1.077 1.313 0.237
C2H2+ acetylene cation rCH 1.077 1.313 0.237
Ar2 Argon diatomic rArAr 3.758 3.990 0.232
Ar2 Argon diatomic rArAr 3.758 3.990 0.232
S4 Sulfur tetramer rSS 1.898 2.127 0.229
B2 Boron diatomic rBB 1.590 1.368 -0.222
ONNO NO dimer rNN 2.236 2.019 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.485 -0.216
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
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 1.455 -0.213
ZnS Zinc sulfide rSZn 2.046 2.256 0.210
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
Si2H2 disilyne rSiH 1.668 1.487 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
S3 Sulfur trimer rSS 1.917 2.094 0.177
Si2 Silicon diatomic rSiSi 2.246 2.070 -0.176
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.523 0.164
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.520 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Ar2+ Argon diatomic cation rArAr 2.320 2.471 0.151
Ar2+ Argon diatomic cation rArAr 2.320 2.471 0.151
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
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
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
AlN Aluminum nitride rNAl 1.786 1.661 -0.125
N2 Nitrogen diatomic rNN 1.213 1.098 -0.114
N2 Nitrogen diatomic rNN 1.213 1.098 -0.114
N2 Nitrogen diatomic rNN 1.213 1.098 -0.114
N2 Nitrogen diatomic rNN 1.213 1.098 -0.114
N2 Nitrogen diatomic rNN 1.098 1.210 0.112
N2 Nitrogen diatomic rNN 1.098 1.210 0.112
Si2H2 disilyne rSiSi 2.215 2.104 -0.111
C6H8 1,3-Cyclohexadiene rCC 1.349 1.460 0.111
C2H4O3 trioxolane124 rCN 1.303 1.411 0.108
CH3COCH3 Acetone rCO 1.214 1.320 0.106
C2H4 Ethylene rCC 1.339 1.444 0.105
C6H12O hexanal rCC 1.420 1.524 0.104
Si2H2 disilyne rSiSi 2.215 2.116 -0.100
NaO sodium monoxide rONa 2.052 1.957 -0.094
SiP Silicon monophosphide rSiP 2.078 1.991 -0.086
SeO3 selenium trioxide rSeO 1.688 1.606 -0.082
SeO3 selenium trioxide rSeO 1.688 1.606 -0.082
CO Carbon monoxide rCO 1.128 1.207 0.078
C6H12O hexanal rCC 1.596 1.519 -0.077
B4H10 Tetraborane(10) rHB 1.484 1.408 -0.076
HCCl Chloromethylene rCCl 1.696 1.620 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
BC boron monocarbide rBC 1.491 1.416 -0.075
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
ScF Scandium monofluoride rFSc 1.788 1.855 0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
C2 Carbon diatomic rCC 1.243 1.308 0.065
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
B4H10 Tetraborane(10) rHB 1.315 1.251 -0.064
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
C4H8O2 Ethyl acetate rCO 1.448 1.508 0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
C4H8O2 Ethyl acetate rCO 1.448 1.508 0.060
LiCl- lithium chloride anion rLiCl 2.180 2.120 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
Mg2 Magnesium diatomic rMgMg 3.891 3.948 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
HCCl Chloromethylene rCH 1.119 1.062 -0.057
HCF Fluoromethylene rCH 1.138 1.083 -0.055
GaO Gallium monoxide rOGa 1.743 1.690 -0.053
FSN Thiazyl fluoride rFS 1.643 1.695 0.052
FSN Thiazyl fluoride rFS 1.643 1.695 0.052
ClNO2 Nitryl chloride rNCl 1.840 1.892 0.052
Si2H2 disilyne rSiH 1.668 1.719 0.051
C2H2+ acetylene cation rCC 1.253 1.303 0.051
C2H2+ acetylene cation rCC 1.253 1.303 0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
193 molecules.