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Comparison of experiment and theory for aCCO

Species with coordinate aCCO
Species Name
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
CH3CH2OH Ethanol
CH3COOH Acetic acid
CH3COCH3- acetone anion
CH3COCH3 Acetone
CH3CHO Acetaldehyde
C2H4O Ethylene oxide
CF3COOH trifluoroacetic acid
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3COCH2CH3 2-Butanone
HOCH2COOH Hydroxyacetic acid
ClCOClCO Oxalyl chloride
C3H5ClO Oxirane, (chloromethyl)-
CH2CHCHO Acrolein
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
C2H2O2+ Ethanedial cation
C4H2O3 Maleic Anhydride
CH2CHOCHCH2 Vinyl ether
C4H4O Furan
C4H4O+ Furan cation
C4H10O2 Ethane, 1,2-dimethoxy-
C5H8O 2H-Pyran, 3,4-dihydro-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
CH3CH2CHO Propanal
C4H8O2 Ethyl acetate
C5H10O 2H-Pyran, tetrahydro-
C2H2O4 Oxalic Acid
C3H3NO Isoxazole
C3H3NO Oxazole
C4H6O2 2,3-Butanedione
C4H8O2 1,3-Dioxolane, 2-methyl-
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C3O2 Carbon suboxide
C3O2+ Carbon suboxide cation
C4H8O2 1,3-Dioxane
CH3CH(CH3)ONO Iso-propyl nitrite
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C5H10O 2-Butanone, 3-methyl-
C4H10O Propane, 2-methoxy-
C2H5NO3 Nitric acid, ethyl ester
C3H6O2 1,3-Dioxolane
C5H8O Methyl cyclopropyl ketone
C5H4O2 4-Cyclopentene-1,3-dione
CH3CH2O Ethoxy radical
CHOCHCHCH3 2-Butenal
C3H4O Cyclopropanone
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
C4H5NO 3-Methylisoxazole
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 2.577 3.380 3.079 2.779 2.680 2.779 1.720 2.776 2.776 2.776 2.860 14.275 2.777 2.775 1.19 2.773 2.066 0.52 0.42 0.54
density functional LSDA 4.379 3.379 3.379 3.079 2.879 2.979 2.879 2.879 2.879 2.979   2.47 2.979 2.879   2.876 1.97      
SVWN   14.274     14.174 2.47 14.274 2.37 2.47 2.37   15.959 2.47 2.37   1.84 1.84      
BLYP 3.876 3.478 3.462 3.078 2.878 2.878 2.876 3.060 2.878 2.878   2.17 2.978 2.076   3.058 1.14      
B1B95 2.677 3.379 3.379 2.979 2.877 2.779 2.877 2.779 2.779 2.776   2.37 2.879 2.779   2.771 11.640 0.32 0.22  
B3LYP 3.376 3.376 3.278 2.978 2.877 2.878 2.779 2.878 3.926 2.780 1.953 14.571 2.878 2.775 1.64 3.040 2.776 0.12 0.02 0.44
B3LYPultrafine   3.65     2.776 2.25 1.414 2.15       2.15 2.17 3.241   1.34 2.777      
B3PW91 3.924 3.378 3.278 2.978 2.776 2.878 2.962 2.878 3.926 2.878   2.27 2.878 2.878   3.058 1.116      
mPW1PW91 3.524 3.378 4.129 2.978 2.776 2.878 2.878 2.878 2.878 2.878   2.27 2.974 3.043   2.965 1.17      
M06-2X 2.67 3.07 2.847 2.67 14.274 2.37 2.47 2.37 2.47 1.619   2.47 2.37 1.619   1.44 1.216      
PBEPBE 4.924 3.576 4.724 4.324 2.976 2.878 2.878 2.878 2.878 4.278 1.954 2.17 2.978 2.878   5.013 1.427     0.54
PBEPBEultrafine   4.05     3.067 2.15 2.15 2.15       2.05 2.17 2.17   1.34 1.24      
PBE1PBE 5.07 2.77 2.77 2.47 14.274 2.27 2.37 2.27 2.27 2.17   2.27 2.27 2.17   1.44 1.44      
HSEh1PBE 5.07 14.274 2.67 2.47 14.272 2.27 14.274 2.27 2.27 2.17   2.27 2.27 14.274   1.44 1.44      
TPSSh 8.34 3.85 3.05 2.75 2.878 2.35 2.878 2.25 1.44 2.876   2.25 2.25 2.878   1.34 1.24      
wB97X-D 3.74 2.54 3.371 1.54 2.871 1.64 2.869 1.44 2.871 1.44   2.869 2.869 2.872   1.44 2.969      
B97D3 3.62 3.471 1.72 2.32 2.969 0.82 0.52 1.22 2.969 1.22   1.02 1.22 1.02   1.02 2.967      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.225 3.280 3.277 2.977 2.877 2.879 2.874 2.877 2.978 3.158   14.868 2.879 2.856   3.040 1.437 0.12 0.12 0.54
MP2=FULL 2.324 3.643 4.227 3.827 2.878 2.962 2.961 2.874 3.926 3.435   1.811 3.143 2.949   1.015 1.019 0.12 0.12 0.54
MP3         2.971   2.778         2.35 2.35 2.25            
MP3=FULL   2.24 1.34 1.44 2.778 1.74 2.676 1.64 1.64 1.64   2.35 2.35 2.25            
MP4 1.21 2.616 2.41   1.326       1.811 1.11   2.27 2.27 1.212            
MP4=FULL   3.57     2.37       2.27       2.27 2.15            
B2PLYP 2.77 3.37 2.77 2.57 14.274 2.27 2.09 2.27 2.09 1.519   2.27 2.27 2.875   1.24 1.016      
B2PLYP=FULL 2.77 2.99 2.77 2.57 1.99 2.27 2.09 2.27 2.37 2.27   2.27 2.27 2.17   1.24 1.24      
B2PLYP=FULLultrafine 2.84 2.94 1.34 1.44 3.064 1.44 1.44 1.34 1.44 1.34   1.34 1.34 1.24   1.24 1.24      
Configuration interaction CID   4.621 4.422 4.122 2.958     4.122 12.02 0.91                    
CISD   4.621 4.422 4.122 2.958     4.122 12.02 0.91                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 3.64 3.364 2.421 2.122 3.043 1.926 1.926 1.637 1.535 1.925   2.37 3.926 1.522   0.47 0.915      
QCISD(T)         1.616   0.11 2.35 0.62     2.37 2.010 2.45            
QCISD(T)=FULL         2.55   2.55           2.35 1.34            
Coupled Cluster CCD 3.64 4.424 2.421 2.122 13.158 2.022 2.220 2.022 2.314 2.414   2.37 3.926 1.811   0.33 0.35 0.42 0.22  
CCSD         1.425   0.31   0.62 1.517   2.37 2.010 1.522   1.34 1.214      
CCSD=FULL         1.517         1.417   2.37 2.37 1.619   1.92 1.214      
CCSD(T)         26.024 1.99 1.02 2.35 0.33 0.12   2.37 2.010 1.34   0.43   0.22    
CCSD(T)=FULL         2.210             2.37 2.010 1.82   0.43   0.22 0.02  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.676 1.975 2.676 1.975 2.876 2.777
density functional B1B95 3.157 3.059        
B3LYP 3.077 2.175 2.978 1.976 3.078 3.078
wB97X-D 1.54 1.54 1.54 1.54 1.74 1.74
Moller Plesset perturbation MP2 3.177 2.173 3.078 2.076 3.176 3.178
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.