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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.206 3.121
C4H6 1-Methylcyclopropene rCH 1.087 3.447 2.360
C4H6 1-Methylcyclopropene rCC 1.476 2.275 0.799
Na2 Sodium diatomic rNaNa 3.079 2.293 -0.786
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
S4 Sulfur tetramer rSS 2.155 2.902 0.747
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
S4 Sulfur tetramer rSS 2.155 2.697 0.542
S4 Sulfur tetramer rSS 2.155 2.696 0.541
C4H6 1-Methylcyclopropene rCH 1.070 1.539 0.469
CH3CH2SH ethanethiol rCH 1.089 1.543 0.454
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.092 1.543 0.451
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
CH3SO2NH2 methanesulfonamide rCN 1.207 1.648 0.441
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
CH2CHCH2F Allyl Fluoride rHC 1.130 1.507 0.377
CH2CHCH2F Allyl Fluoride rHC 1.130 1.504 0.374
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
C4H10O Methyl propyl ether rCH 1.099 1.457 0.358
C3H3NO Isoxazole rCH 1.075 1.432 0.357
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
ONNO NO dimer rNN 2.236 1.926 -0.310
C2H2+ acetylene cation rCH 1.077 1.363 0.287
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
CH3CH2SH ethanethiol rCS 1.820 1.543 -0.277
S4 Sulfur tetramer rSS 1.898 2.146 0.248
Ar2+ Argon diatomic cation rArAr 2.320 2.564 0.244
Si2H2 disilyne rSiSi 2.215 1.972 -0.243
C4H6 1-Methylcyclopropene rCC 1.300 1.540 0.240
CaS Calcium sulfide rSCa 2.318 2.555 0.237
CaO Calcium monoxide rOCa 1.822 2.057 0.234
Si2H2 disilyne rSiH 1.668 1.461 -0.207
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
Si2H2 disilyne rSiH 1.668 1.488 -0.180
S3 Sulfur trimer rSS 1.917 2.095 0.178
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
N2 Nitrogen diatomic rNN 1.098 1.257 0.159
N2 Nitrogen diatomic rNN 1.098 1.257 0.159
CaC Calcium monocarbide rCCa 2.302 2.457 0.156
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
O3 Ozone rOO 1.278 1.410 0.132
O2 Oxygen diatomic rOO 1.208 1.332 0.125
F2+ flourine diatomic cation rFF 1.322 1.446 0.124
Si2H2 disilyne rSiSi 2.215 2.094 -0.122
He2+ helium diatomic cation rHeHe 1.081 1.195 0.114
Si2H2 disilyne rSiSi 2.215 2.105 -0.111
CFCl chlorofluoromethylene rCCl 1.714 1.821 0.107
ZnCN Zinc monocyanide rCZn 1.950 1.843 -0.107
CaBr Calcium monobromide rCaBr 2.594 2.699 0.105
NCl nitrogen monochloride rNCl 1.611 1.713 0.102
C2H2N2O Furazan rNO 1.373 1.475 0.102
NO- nitric oxide anion rNO 1.258 1.356 0.098
SiP Silicon monophosphide rSiP 2.078 1.982 -0.095
C5H6 Propellane rCC 1.596 1.691 0.095
O2- oxygen diatomic anion rOO 1.350 1.444 0.094
HNO3 Nitric acid rNO 1.406 1.500 0.094
OH- hydroxide anion rOH 0.964 1.057 0.093
NF3 Nitrogen trifluoride rNF 1.365 1.457 0.092
NCl3 nitrogen trichloride rNCl 1.754 1.844 0.090
N2 Nitrogen diatomic rNN 1.213 1.124 -0.089
N2 Nitrogen diatomic rNN 1.213 1.124 -0.089
N2 Nitrogen diatomic rNN 1.213 1.124 -0.089
N2 Nitrogen diatomic rNN 1.213 1.124 -0.089
OClO Chlorine dioxide rClO 1.470 1.557 0.087
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
KH Potassium hydride rKH 2.243 2.327 0.085
C2H4O Ethylene oxide rCO 1.425 1.508 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.683 0.080
ClO Monochlorine monoxide rClO 1.596 1.676 0.080
BrO Bromine monoxide rOBr 1.718 1.798 0.080
TeO Tellurium monoxide rOTe 1.825 1.905 0.080
CH2NOH formaldoxime rNO 1.408 1.488 0.080
KOH Potassium hydroxide rOH 0.912 0.992 0.080
C2H3NO Nitrosoethylene rNO 1.220 1.300 0.080
ClOOCl Dichlorine dioxide rOO 1.426 1.505 0.079
ClOOCl Dichlorine dioxide rOCl 1.704 1.782 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
C4H8O2 Ethyl acetate rCO 1.448 1.526 0.078
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.075
HNO Nitrosyl hydride rNO 1.209 1.284 0.075
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
C2H2+ acetylene cation rCC 1.253 1.327 0.074
ClNO Nitrosyl chloride rNCl 1.975 2.049 0.074
CH3NO nitrosomethane rNO 1.211 1.283 0.071
NHF2 difluoramine rNF 1.400 1.471 0.071
CH3NO2 Methane, nitro- rNO 1.224 1.295 0.071
SeO Selenium monoxide rSeO 1.639 1.709 0.070
N2O4 Dinitrogen tetroxide rNO 1.190 1.257 0.067
HOCl hypochlorous acid rClO 1.697 1.764 0.067
HNO3 Nitric acid rNO 1.211 1.277 0.066
BrO+ Bromine monoxide cation rOBr 1.635 1.701 0.066
NH2OH hydroxylamine rNO 1.453 1.519 0.066
NH2OH hydroxylamine rNO 1.453 1.519 0.066
CH2FI fluoroiodomethane rCI 2.140 2.205 0.065
S2N2 Disulfur dinitride rNS 1.642 1.707 0.065
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
ONNO NO dimer rNO 1.161 1.225 0.064
SeO2 Selenium dioxide rSeO 1.607 1.671 0.064
FNO Nitrosyl fluoride rNO 1.136 1.198 0.062
ClF Chlorine monofluoride rFCl 1.628 1.689 0.061
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.466 0.061
Si2H2 disilyne rSiH 1.668 1.728 0.060
HNO3 Nitric acid rNO 1.199 1.259 0.060
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.838 0.060
NHCl2 dichloroamine rNCl 1.760 1.819 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
CH2CHCH2F Allyl Fluoride rCF 1.370 1.429 0.059
CH2CHCH2F Allyl Fluoride rCF 1.370 1.429 0.059
HN3 hydrogen azide rNH 0.975 1.034 0.059
TiCl Titanium Monochloride rClTi 2.265 2.322 0.058
NO Nitric oxide rNO 1.154 1.211 0.057
C3H2O3 vinylene carbonate rCO 1.364 1.420 0.056
HCNO fulminic acid rNO 1.199 1.255 0.056
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SSO Disulfur monoxide rSO 1.456 1.511 0.055
CH2CHCH2F Allyl Fluoride rCF 1.370 1.425 0.055
CH2CHCH2F Allyl Fluoride rCF 1.370 1.425 0.055
CF Fluoromethylidyne rCF 1.276 1.331 0.055
CH2ClI chloroiodomethane rCI 2.137 2.191 0.054
CF2 Difluoromethylene rCF 1.297 1.351 0.054
CI4 tetraiodomethane rCI 2.157 2.211 0.054
NaLi lithium sodium rLiNa 2.889 2.943 0.054
FNO2 Nitryl fluoride rNF 1.467 1.520 0.053
GeO Germanium monoxide rOGe 1.625 1.678 0.053
GeO Germanium monoxide rOGe 1.625 1.678 0.053
CH3NO nitrosomethane rCN 1.482 1.535 0.053
CrH Chromium hydride rHCr 1.655 1.707 0.052
LiCl lithium chloride rLiCl 2.021 2.073 0.052
HF+ hydrogen fluoride cation rHF 1.014 1.066 0.052
HOF Hypofluorous acid rFO 1.442 1.494 0.052
CBr Carbon monobromide rCBr 1.821 1.873 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
N2O Nitrous oxide rNO 1.184 1.236 0.052
HCF Fluoromethylene rCF 1.305 1.356 0.051
CHFClBr fluorochlorobromomethane rCCl 1.745 1.796 0.051
CHFClBr fluorochlorobromomethane rCCl 1.745 1.796 0.051
CH2I2 Diiodomethane rCI 2.135 2.186 0.051
174 molecules.