return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.459 1.927
H2SO4 Sulfuric acid rOH 0.970 2.852 1.882
C4H8S Thiophene, tetrahydro- rCC 1.532 3.296 1.764
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.063 -0.920
VO Vanadium monoxide rVO 1.589 0.766 -0.823
CaF Calcium monofluoride rFCa 1.967 2.741 0.774
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.169 0.677
Na2Cl2 Disodium dichloride rNaCl 2.584 3.241 0.657
ONNO NO dimer rNN 2.236 1.586 -0.650
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Ar2 Argon dimer rArAr 3.758 4.203 0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
AsH3 Arsine rHAs 1.511 1.916 0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
C4H6O2 2,3-Butanedione rCH 1.114 1.489 0.375
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.156 0.321
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
B2 Boron diatomic rBB 1.590 1.362 -0.228
B2F4 Diboron tetrafluoride rBB 1.720 1.500 -0.220
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.632 0.201
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Al2 Aluminum diatomic rAlAl 2.701 2.526 -0.175
C4H4N2O2 Uracil rHN 0.836 1.004 0.168
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2 Boron diatomic rBB 1.590 1.434 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.075 0.144
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.132
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.131
C4H4N2O2 Uracil rHN 0.877 1.007 0.130
NO3 Nitrogen trioxide rNO 1.238 1.361 0.123
C4H4N2O2 Uracil rHC 0.957 1.080 0.123
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
AlN Aluminum nitride rNAl 1.786 1.679 -0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C3H3NO Oxazole rCN 1.395 1.291 -0.104
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
B2 Boron diatomic rBB 1.590 1.490 -0.100
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.424 0.096
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
S8 Octasulfur rSS 2.059 1.973 -0.086
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.074
LiCl- lithium chloride anion rLiCl 2.180 2.106 -0.074
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.211 0.071
ClFO3 Perchloryl fluoride rFCl 1.598 1.669 0.071
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.070
C2 Carbon diatomic rCC 1.243 1.310 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
NaLi lithium sodium rLiNa 2.889 2.956 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
He2+ helium dimer cation rHeHe 1.081 1.144 0.064
ClNO2 Nitryl chloride rNCl 1.840 1.904 0.064
ClNO2 Nitryl chloride rNCl 1.840 1.904 0.064
BH3NH3 borane ammonia rHN 1.010 0.947 -0.064
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.213 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClOOCl Dichlorine dioxide rOO 1.426 1.369 -0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
139 molecules.