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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H4N2 Succinonitrile rCN 1.161 4.872 3.711
C4H6 1-Methylcyclopropene rCH 1.085 4.238 3.153
C3H4N2 1H-Pyrazole rNN 1.351 4.341 2.990
C3H4N2 1H-Pyrazole rCN 1.332 4.049 2.717
C4H4N2 Succinonitrile rCN 1.161 3.859 2.698
Li2 Lithium diatomic rLiLi 2.673 5.308 2.635
C4H6 1-Methylcyclopropene rCH 1.087 3.434 2.347
C3H4N2 1H-Pyrazole rCN 1.360 3.283 1.923
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
C4H8S Thiophene, tetrahydro- rCC 1.532 3.308 1.776
C3H4N2 1H-Pyrazole rNH 1.002 2.774 1.772
C3H4N2 1H-Pyrazole rCC 1.417 3.182 1.765
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
C3H4N2 1H-Pyrazole rCH 1.083 2.133 1.050
H2ONH3 Water Ammonia Dimer rNH 2.983 1.968 -1.015
C3H4N2 1H-Pyrazole rCC 1.374 2.286 0.912
C4H6 1-Methylcyclopropene rCC 1.476 2.272 0.796
S4 Sulfur tetramer rSS 2.155 2.919 0.764
HSSSH trisulfane rHS 1.344 2.098 0.754
HSSSH trisulfane rHS 1.344 2.098 0.754
HSSSH trisulfane rHS 1.344 2.097 0.754
HSSSH trisulfane rHS 1.344 2.097 0.754
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.180 0.734
C4H8S Thiophene, tetrahydro- rCH 1.117 1.850 0.733
C4H6 1-Methylcyclopropene rCH 1.098 1.789 0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
Na2Cl2 Disodium dichloride rNaCl 2.584 3.232 0.648
Ne2 Neon diatomic rNeNe 3.100 2.585 -0.515
S4 Sulfur tetramer rSS 2.155 2.664 0.509
S4 Sulfur tetramer rSS 2.155 2.664 0.509
HCP+ Phosphaethyne cation rCP 1.601 1.095 -0.507
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
C4H4N2 Succinonitrile rCC 1.561 1.100 -0.461
C4H4N2 Succinonitrile rCC 1.561 1.100 -0.461
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
C4H10O Methyl propyl ether rCC 1.530 1.102 -0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C4H4N2 Succinonitrile rCH 1.123 1.544 0.421
C4H4N2 Succinonitrile rCH 1.123 1.543 0.420
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C2H4F2 1,2-difluoroethane rCH 1.093 1.505 0.412
CH2CHCH2F Allyl Fluoride rHC 1.130 1.498 0.368
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
Al2 Aluminum diatomic rAlAl 2.701 3.058 0.357
C4H4N2 Succinonitrile rCH 1.111 1.468 0.357
C4H4N2 Succinonitrile rCH 1.111 1.467 0.356
C3H3NO Isoxazole rCH 1.075 1.425 0.350
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
C3H4N2 1H-Pyrazole rCH 1.080 1.416 0.336
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
Ar2 Argon diatomic rArAr 3.758 4.085 0.327
Ar2 Argon diatomic rArAr 3.758 4.085 0.327
Al2 Aluminum diatomic rAlAl 2.701 2.382 -0.319
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
Mg2 Magnesium diatomic rMgMg 3.891 4.196 0.306
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
ONNO NO dimer rNN 2.236 1.940 -0.296
ONNO NO dimer rNN 2.236 1.940 -0.296
ONNO NO dimer rNN 2.236 1.940 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C2H3N3 1H-1,2,4-Triazole rCH 1.054 1.331 0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
C3H4N2 1H-Pyrazole rCH 1.082 1.347 0.265
S4 Sulfur tetramer rSS 1.898 2.159 0.261
C2H2+ acetylene cation rCH 1.077 1.327 0.251
C2H2+ acetylene cation rCH 1.077 1.327 0.251
Ar2+ Argon diatomic cation rArAr 2.320 2.548 0.228
Ar2+ Argon diatomic cation rArAr 2.320 2.548 0.228
Si2H2 disilyne rSiSi 2.215 1.991 -0.224
ZnS Zinc sulfide rSZn 2.046 2.266 0.220
C4H6 1-Methylcyclopropene rCC 1.300 1.516 0.216
S3 Sulfur trimer rSS 1.917 2.121 0.204
Si2H2 disilyne rSiH 1.668 1.467 -0.201
B2 Boron diatomic rBB 1.590 1.392 -0.198
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
Al2 Aluminum diatomic rAlAl 2.701 2.511 -0.190
ONNO NO dimer rNN 2.236 2.054 -0.182
Si2H2 disilyne rSiH 1.668 1.498 -0.170
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
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
Si2 Silicon diatomic rSiSi 2.246 2.089 -0.157
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
ClOOCl Dichlorine dioxide rOCl 1.704 1.834 0.130
ClOOCl Dichlorine dioxide rOCl 1.704 1.834 0.130
N2 Nitrogen diatomic rNN 1.098 1.221 0.124
N2 Nitrogen diatomic rNN 1.098 1.221 0.124
NaO sodium monoxide rONa 2.052 1.932 -0.120
C6H8 1,3-Cyclohexadiene rCC 1.349 1.469 0.120
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
ClFO3 Perchloryl fluoride rFCl 1.598 1.715 0.117
CH3COCH3 Acetone rCO 1.214 1.330 0.116
C2H4 Ethylene rCC 1.339 1.455 0.116
C6H12O hexanal rCC 1.420 1.529 0.109
C2H4O3 trioxolane124 rCN 1.303 1.412 0.109
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
ClOOCl Dichlorine dioxide rOO 1.426 1.318 -0.108
ClOOCl Dichlorine dioxide rOO 1.426 1.318 -0.108
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
ClNO2 Nitryl chloride rNCl 1.840 1.942 0.102
N2 Nitrogen diatomic rNN 1.213 1.113 -0.100
N2 Nitrogen diatomic rNN 1.213 1.113 -0.100
N2 Nitrogen diatomic rNN 1.213 1.113 -0.100
N2 Nitrogen diatomic rNN 1.213 1.113 -0.100
Si2H2 disilyne rSiSi 2.215 2.119 -0.096
CO Carbon monoxide rCO 1.128 1.219 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
FSN Thiazyl fluoride rFS 1.643 1.733 0.090
FSN Thiazyl fluoride rFS 1.643 1.733 0.090
HClO4 perchloric acid rOCl 1.641 1.726 0.085
C2 Carbon diatomic rCC 1.243 1.325 0.082
SOCl2 thionyl chloride rSCl 2.076 2.156 0.080
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
Si2H2 disilyne rSiSi 2.215 2.138 -0.077
OClO Chlorine dioxide rClO 1.470 1.544 0.074
ClS2 Sulfur chloride rSCl 2.071 2.145 0.074
BrF5 bromine pentafluoride rFBr 1.689 1.762 0.073
SiP Silicon monophosphide rSiP 2.078 2.005 -0.072
HClO4 perchloric acid rOCl 1.404 1.475 0.071
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
C6H12O hexanal rCC 1.596 1.525 -0.071
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
Si2H2 disilyne rSiH 1.668 1.737 0.069
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
F2SO Thionyl Fluoride rFS 1.585 1.655 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
C2H2+ acetylene cation rCC 1.253 1.321 0.069
C2H2+ acetylene cation rCC 1.253 1.321 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
H2SO4 Sulfuric acid rSO 1.574 1.640 0.066
ScF Scandium monofluoride rFSc 1.788 1.854 0.066
C4H8O2 Ethyl acetate rCO 1.448 1.514 0.066
C4H8O2 Ethyl acetate rCO 1.448 1.514 0.066
PF+ phosphorus monofluoride cation rFP 1.500 1.566 0.066
CH3OCl methyl hypochlorite rOCl 1.674 1.739 0.065
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
OPCl Phosphorus oxychloride rPCl 2.059 2.122 0.064
OPCl Phosphorus oxychloride rPCl 2.059 2.122 0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SF4 Sulfur tetrafluoride rSF 1.545 1.608 0.063
F3PO Phosphoryl fluoride rFP 1.524 1.585 0.061
PO- phosphorus monoxide anion rOP 1.540 1.601 0.061
PF3 Phosphorus trifluoride rFP 1.561 1.622 0.061
SiH2F2 difluorosilane rSiF 1.576 1.637 0.061
SeO3 selenium trioxide rSeO 1.688 1.627 -0.061
SeO3 selenium trioxide rSeO 1.688 1.627 -0.061
SiF silicon monofluoride rSiF 1.604 1.665 0.061
SiF silicon monofluoride rSiF 1.604 1.665 0.061
SiHF3 trifluorosilane rSiF 1.563 1.623 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
KrF2 Krypton difluoride rFKr 1.875 1.935 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
SiBr Silicon monobromide rSiBr 2.209 2.268 0.059
SiBr Silicon monobromide rSiBr 2.209 2.268 0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
BrF3 Bromine trifluoride rFBr 1.721 1.780 0.059
B4H10 Tetraborane(10) rHB 1.484 1.425 -0.059
CFCl chlorofluoromethylene rCCl 1.714 1.773 0.059
CFCl chlorofluoromethylene rCCl 1.714 1.773 0.059
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.772 0.059
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.772 0.059
ClSSCl Disulfur dichloride rSCl 2.057 2.115 0.058
CH3SiFH2 fluoromethylsilane rSiF 1.597 1.655 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
AlCl Aluminum monochloride rAlCl 2.130 2.187 0.057
PF2 Phosphorus difluoride rPF 1.579 1.636 0.057
ClSSCl Disulfur dichloride rSS 1.931 1.988 0.057
AlBr Aluminum monobromide rAlBr 2.295 2.352 0.057
AlBr Aluminum monobromide rAlBr 2.295 2.352 0.057
SO2 Sulfur dioxide rSO 1.432 1.489 0.057
SiF4 Silicon tetrafluoride rSiF 1.554 1.611 0.057
AsF5 Arsenic pentafluoride rAsF 1.656 1.713 0.057
SiH3F monofluorosilane rSiF 1.595 1.651 0.056
SSO Disulfur monoxide rSO 1.456 1.512 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.045 0.056
ClNO Nitrosyl chloride rNCl 1.975 2.031 0.056
NO3 Nitrogen trioxide rNO 1.238 1.293 0.056
SF2 sulfur difluoride rSF 1.587 1.643 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
PF5 Phosphorus pentafluoride rPF 1.534 1.589 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
FSSF Difluorodisulfane rSS 1.890 1.945 0.055
C2H2CO cyclopropenone rCC 1.302 1.357 0.055
PF phosphorus monofluoride rFP 1.593 1.647 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
S2 Sulfur diatomic rSS 1.889 1.943 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
SeO Selenium monoxide rSeO 1.639 1.693 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.092 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SFCl Sulfur chloride fluoride rSCl 1.994 2.048 0.054
SO3 Sulfur trioxide rSO 1.418 1.471 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
AlF Aluminum monofluoride rAlF 1.654 1.707 0.053
HCCl Chloromethylene rCCl 1.696 1.643 -0.053
BrNO Nitrosyl bromide rNBr 2.140 2.193 0.053
PF phosphorus monofluoride rFP 1.593 1.645 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
FSSF Difluorodisulfane rFS 1.635 1.687 0.052
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
HSiCl Chlorosilylene rSiCl 2.067 2.118 0.051
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.051
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
NH2SH Thiohydroxylamine rNS 1.705 1.756 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
SCl2 Sulfur dichloride rSCl 2.013 2.064 0.051
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
PCl5 Phosphorus pentachloride rPCl 2.020 2.071 0.051
HClO4 perchloric acid rOCl 1.414 1.465 0.051
SeF4 Selenium tetrafluoride rFSe 1.682 1.733 0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.646 0.050
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.646 0.050
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.050
SFCl Sulfur chloride fluoride rFS 1.606 1.656 0.050
298 molecules.