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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 G3

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.997 -0.397
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
CH3SH Methanethiol rCS 1.818 1.623 -0.195
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
CH3CH2NH2 Ethylamine rCH 1.107 2.471 1.364
CH3CH2NH2 Ethylamine rCN 1.475 1.086 -0.389
CH3CH2NH2 Ethylamine rCC 1.531 1.764 0.233
CH3COCH2CH3 2-Butanone rCO 1.218 4.683 3.465
CH3COCH2CH3 2-Butanone rCH 1.091 4.236 3.145
CH3COCH2CH3 2-Butanone rCH 1.096 4.236 3.140
CH3COCH2CH3 2-Butanone rCH 1.093 3.138 2.045
CH3COCH2CH3 2-Butanone rCH 1.093 3.076 1.983
CH3COCH2CH3 2-Butanone rCH 1.095 2.611 1.516
CH3COCH2CH3 2-Butanone rCC 1.507 1.081 -0.426
CH3COCH2CH3 2-Butanone rCC 1.512 1.770 0.258
CH3COCH2CH3 2-Butanone rCC 1.531 1.749 0.218
C6H12 Cyclohexane rCH 1.093 2.162 1.069
CH3CH2CHO Propanal rCH 1.105 3.823 2.718
CH3CH2CHO Propanal rCH 1.115 2.803 1.688
CH3CH2CHO Propanal rCH 1.096 2.505 1.409
CH3CH2CHO Propanal rCH 1.103 2.505 1.402
CH3CH2CHO Propanal rCC 1.509 1.747 0.238
CH3CH2CHO Propanal rCC 1.523 1.759 0.236
CH3CH2CHO Propanal rCO 1.210 1.083 -0.127
C5H8 Cyclopentene rCH 1.085 2.127 1.042
C5H8 Cyclopentene rCC 1.518 2.351 0.833
C5H8 Cyclopentene rCC 1.350 1.511 0.161
C5H6 1,3-Cyclopentadiene rCC 1.340 3.307 1.967
C5H6 1,3-Cyclopentadiene rCC 1.460 1.074 -0.386
C5H6 1,3-Cyclopentadiene rCC 1.540 1.329 -0.211
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.189 1.843
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.546 1.040
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.027 1.519
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.080 -0.267
CH3ONO Methyl nitrite rNO 1.398 3.633 2.235
CH3ONO Methyl nitrite rCH 1.102 2.274 1.172
CH3ONO Methyl nitrite rNO 1.182 1.768 0.586
CH3ONO Methyl nitrite rCO 1.437 1.156 -0.281
CH3ONO Methyl nitrite rCH 1.090 1.339 0.249
C5H8 Cyclobutane, methylene- rCH 1.101 3.791 2.690
C5H8 Cyclobutane, methylene- rCC 1.331 2.798 1.467
C5H8 Cyclobutane, methylene- rCC 1.557 2.230 0.673
C5H8 Cyclobutane, methylene- rCC 1.524 1.084 -0.440
C4H6S Thiophene, 2,5-dihydro- rCH 1.085 3.134 2.049
C4H6S Thiophene, 2,5-dihydro- rCC 1.518 2.662 1.144
C4H6S Thiophene, 2,5-dihydro- rCC 1.340 2.154 0.814
C4H6S Thiophene, 2,5-dihydro- rCH 1.095 1.829 0.734
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 2.424 0.608
HNCS Isothiocyanic acid rCS 1.567 1.179 -0.387
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.443
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.288 0.728
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.329 -0.201
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.124
N2O4 Dinitrogen tetroxide rNN 1.782 1.581 -0.201
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
LiK Lithium Potassium rLiK 3.270 3.431 0.161
GaP Gallium monophosphide rPGa 2.450 2.309 -0.141
Ne2 Neon dimer rNeNe 3.100 2.992 -0.108
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
CrH Chromium hydride rHCr 1.655 1.801 0.146
Be2 Beryllium diatomic rBeBe 2.460 2.656 0.196
FO2 Dioxygen monofluoride rFO 1.649 3.109 1.460
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium dimer rKK 3.905 4.163 0.258
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
73 molecules.