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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 MP2=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.204 3.119
C3H6O 2-Propen-1-ol rOH 0.960 4.051 3.091
C3H6O 2-Propen-1-ol rCH 1.092 3.461 2.369
C4H6 1-Methylcyclopropene rCH 1.087 3.400 2.313
C3H6O 2-Propen-1-ol rCH 1.091 2.744 1.653
C3H6O 2-Propen-1-ol rCH 1.078 2.488 1.410
C3H6O 2-Propen-1-ol rCH 1.102 2.339 1.237
C3H6O 2-Propen-1-ol rCH 1.096 2.088 0.992
C2H4O3 trioxolane124 rCN 1.303 2.166 0.863
C4H6 1-Methylcyclopropene rCC 1.476 2.247 0.771
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.814 0.719
CH3CH2SH ethanethiol rCH 1.095 1.811 0.716
HSSSH trisulfane rHS 1.344 2.050 0.706
HSSSH trisulfane rHS 1.344 2.050 0.706
HSSSH trisulfane rHS 1.344 2.049 0.705
HSSSH trisulfane rHS 1.344 2.049 0.705
S4 Sulfur tetramer rSS 2.155 2.829 0.674
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C3H6O 2-Propen-1-ol rCO 1.428 2.078 0.650
C3H6O 2-Propen-1-ol rCC 1.337 1.925 0.588
Ne2 Neon diatomic rNeNe 3.100 2.527 -0.573
C3H6O 2-Propen-1-ol rCC 1.502 0.959 -0.543
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3SO2NH2 methanesulfonamide rCN 1.207 1.654 0.448
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.502 0.432
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
S4 Sulfur tetramer rSS 2.155 2.582 0.427
S4 Sulfur tetramer rSS 2.155 2.581 0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.510 0.417
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
GaP Gallium monophosphide rPGa 2.450 2.034 -0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
CH2CHCH2F Allyl Fluoride rHC 1.130 1.489 0.359
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
AlP Aluminum monophosphide rAlP 2.400 2.043 -0.357
C3H3NO Isoxazole rCH 1.075 1.408 0.333
C4H10O Methyl propyl ether rCH 1.099 1.403 0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CaO Calcium monoxide rOCa 1.822 2.110 0.288
CaO Calcium monoxide rOCa 1.822 2.110 0.288
CH3CH2SH ethanethiol rCC 1.528 1.814 0.286
CH3CH2SH ethanethiol rCC 1.528 1.811 0.283
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
GaP Gallium monophosphide rPGa 2.450 2.176 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.258
Si2H2 disilyne rSiSi 2.215 1.974 -0.241
Cu2 Copper diatomic rCuCu 2.220 1.984 -0.236
ONNO NO dimer rNN 2.236 2.003 -0.233
C2H2+ acetylene cation rCH 1.077 1.303 0.227
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.043 -0.217
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
GaP Gallium monophosphide rPGa 2.250 2.034 -0.216
Si2H2 disilyne rSiH 1.668 1.453 -0.215
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
B2 Boron diatomic rBB 1.590 1.379 -0.211
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
GaP Gallium monophosphide rPGa 2.240 2.034 -0.206
S4 Sulfur tetramer rSS 1.898 2.102 0.204
C4H6 1-Methylcyclopropene rCC 1.300 1.502 0.202
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
Si2H2 disilyne rSiH 1.668 1.481 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
NaK Sodium Potassium rNaK 3.589 3.415 -0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
Be2 Beryllium diatomic rBeBe 2.460 2.624 0.164
AlN Aluminum nitride rNAl 1.786 1.624 -0.162
S3 Sulfur trimer rSS 1.917 2.074 0.157
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.511 0.152
FO Oxygen monofluoride rFO 1.354 1.499 0.144
CaS Calcium sulfide rSCa 2.318 2.455 0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
Si2H2 disilyne rSiSi 2.215 2.087 -0.128
CuF Copper monofluoride rCuF 1.745 1.617 -0.127
N2 Nitrogen diatomic rNN 1.098 1.220 0.122
N2 Nitrogen diatomic rNN 1.098 1.220 0.122
GaAs Gallium arsenide rGaAs 2.530 2.409 -0.121
GaAs Gallium arsenide rGaAs 2.530 2.409 -0.121
CuCl Copper monochloride rCuCl 2.051 1.938 -0.114
GaAs Gallium arsenide rGaAs 2.530 2.417 -0.113
GaAs Gallium arsenide rGaAs 2.530 2.417 -0.113
ZnS Zinc sulfide rSZn 2.046 2.159 0.112
BC boron monocarbide rBC 1.491 1.379 -0.112
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.109
Si2H2 disilyne rSiSi 2.215 2.109 -0.107
CrH Chromium hydride rHCr 1.655 1.761 0.106
VO Vanadium monoxide rVO 1.589 1.485 -0.104
SeO3 selenium trioxide rSeO 1.688 1.586 -0.102
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
Ar2+ Argon diatomic cation rArAr 2.320 2.418 0.098
ZnCN Zinc monocyanide rCZn 1.950 1.853 -0.096
K2 Potassium diatomic rKK 3.905 4.000 0.095
CuH Copper monohydride rCuH 1.463 1.368 -0.095
CuH Copper monohydride rCuH 1.463 1.368 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
N2 Nitrogen diatomic rNN 1.213 1.118 -0.095
SiP Silicon monophosphide rSiP 2.078 1.984 -0.093
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
CaCl calcium monochloride rClCa 2.437 2.521 0.084
CaH Calcium monohydride rCaH 2.003 2.086 0.084
CaH Calcium monohydride rCaH 2.003 2.086 0.084
Na2 Sodium diatomic rNaNa 3.079 2.995 -0.084
Na2 Sodium diatomic rNaNa 3.079 2.996 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.083
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
GaP Gallium monophosphide rPGa 2.110 2.034 -0.076
CaBr Calcium monobromide rCaBr 2.594 2.669 0.075
B4H10 Tetraborane(10) rHB 1.484 1.409 -0.075
As4 Arsenic tetramer rAsAs 2.435 2.360 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
GaP Gallium monophosphide rPGa 2.250 2.176 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.971 -0.072
CuO Copper Monoxide rCuO 1.724 1.655 -0.069
NaLi lithium sodium rLiNa 2.889 2.822 -0.067
NaLi lithium sodium rLiNa 2.889 2.822 -0.067
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
GaP Gallium monophosphide rPGa 2.110 2.176 0.066
C2H2+ acetylene cation rCC 1.253 1.318 0.066
B4H10 Tetraborane(10) rHB 1.315 1.251 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
GaP Gallium monophosphide rPGa 2.240 2.176 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C4H8O2 Ethyl acetate rCO 1.448 1.507 0.059
BrO+ Bromine monoxide cation rOBr 1.635 1.576 -0.059
C3H5 Allyl radical rCC 1.428 1.370 -0.058
C3H5 Allyl radical rCC 1.428 1.370 -0.058
GaBr Gallium monobromide rGaBr 2.352 2.296 -0.057
CH3SeH Methane selenol rCSe 1.959 1.904 -0.055
HCF Fluoromethylene rCH 1.138 1.083 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.891 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3Br methyl bromide rCBr 1.934 1.882 -0.052
CaC Calcium monocarbide rCCa 2.302 2.353 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 1.881 -0.051
ClF5 chlorinepentafluoride rFCl 1.650 1.599 -0.051
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.880 -0.050
195 molecules.