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Comparison of experiment and theory for rCN

Species with coordinate rCN
Species Name
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
NH2CONH2 Urea
CH3CONH2 Acetamide
C6H5NH2 aniline
C4H4N2O2 Uracil
C3H7NO dimethylformamide
CH3NH2 methyl amine
HCN Hydrogen cyanide
CH3CH2NH2 Ethylamine
CH3CN Acetonitrile
CHONH2 formamide
HNCO Isocyanic acid
CH2NOH formaldoxime
N(CH3)3 Trimethylamine
CH3NO2 Methane, nitro-
C(CH3)3NH2 2-Propanamine, 2-methyl-
CH3CH(CH3)CN Propanenitrile, 2-methyl-
C6H5NO2 Nitrobenzene
C6H5CN phenyl cyanide
C3H3N acrylonitrile
C2H8N2 Ethylenediamine
CH3CHNOH Acetaldoxime
C3H2N2 Malononitrile
C4H5N Pyrrole
C5H9N Pentanenitrile
C4H4N2 Succinonitrile
C5H5N Pyridine
C5H11N Piperidine
HCONHCH3 N-methylformamide
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
HNCNH diiminomethane
C2H5N Aziridine
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H4N2 1H-Imidazole
C3H3NO Oxazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C3H3N3 1,3,5-Triazine
CH2NN diazomethane
CF3CN Acetonitrile, trifluoro-
C2N2 Cyanogen
BrCN Cyanogen bromide
ClCN chlorocyanogen
HCNO fulminic acid
CH3NC methyl isocyanide
C4H5N (E)-2-Butenenitrile
C3H7N Cyclopropylamine
HCCCN Cyanoacetylene
C4N2 2-Butynedinitrile
FCN Cyanogen fluoride
CH2NCH3 N-methylmethanimine
CH2NH Methanimine
CN Cyano radical
C2H6N2O2 Dimethylnitroamine
C5H7N Cyclobutanecarbonitrile
C4H5N Cyclopropanecarbonitrile
C4H5NO Isoxazole, 5-methyl-
HNC hydrogen isocyanide
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
C(CN)4 tetracyanomethane
C4H5NO 3-Methylisoxazole
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 46 0.018
PM3 123 0.025
PM6 113 0.071
composite G2 106 0.045
G3 119 0.043
G3B3 119 0.014
G3MP2 6 0.022
G4 113 0.014
CBS-Q 88 0.048
molecular mechanics DREIDING 6 0.012

rms differences (calculated - experiment) in Å
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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 125 0.029 118 0.021 119 0.021 119 0.020 282 0.122 121 0.025 115 0.025 121 0.027 119 0.027 122 0.027 89 0.026 115 0.069 121 0.023 119 0.029 39 0.028 119 0.023 118 0.029 25 0.026 1 0.034 3 0.011 4 0.023 8 0.016
ROHF   2 0.027 2 0.027 2 0.021 2 0.034 2 0.034 2 0.034 2 0.041 1 0.041 2 0.039   1 0.043 2 0.033 2 0.043 1 0.045 1 0.033 1 0.043 1 0.044        
density functional LSDA 113 0.047 113 0.018 113 0.018 111 0.022 111 0.020 111 0.020 111 0.019 111 0.020 111 0.020 111 0.021   28 0.024 111 0.020 111 0.021   111 0.019 28 0.025       1 0.005  
SVWN   105 0.068     105 0.069 28 0.023 105 0.069 28 0.023 28 0.023 28 0.023   96 0.071 28 0.023 28 0.024   28 0.022 28 0.025       1 0.005  
BLYP 125 0.074 121 0.029 96 0.029 118 0.026 221 0.053 121 0.018 119 0.019 96 0.016 118 0.016 117 0.016   28 0.021 118 0.019 121 0.014   91 0.017 14 0.009       1 0.003  
B1B95 118 0.045 120 0.015 120 0.015 120 0.016 122 0.015 120 0.015 114 0.015 120 0.016 119 0.016 117 0.016 1 0.013 28 0.025 120 0.015 121 0.018 2 0.009 115 0.015 78 0.021 2 0.008     1 0.010  
B3LYP 125 0.054 118 0.017 118 0.017 119 0.016 122 0.013 121 0.013 121 0.012 119 0.013 52 0.017 127 0.013 80 0.010 112 0.066 121 0.013 121 0.014 25 0.012 81 0.017 116 0.068 19 0.008 1 0.007   1 0.008 8 0.005
B3LYPultrafine   17 0.023     116 0.013 17 0.025 54 0.015 17 0.026       26 0.022 28 0.020 84 0.016   28 0.020 106 0.015       1 0.008  
B3PW91 51 0.048 119 0.016 118 0.015 118 0.016 120 0.014 120 0.013 96 0.014 117 0.014 52 0.018 115 0.015   28 0.022 120 0.013 120 0.015   91 0.010 36 0.010       1 0.007  
mPW1PW91 60 0.042 118 0.015 62 0.014 121 0.016 119 0.015 119 0.014 119 0.014 119 0.016 118 0.016 115 0.016   28 0.024 118 0.014 83 0.018   104 0.014 28 0.024       1 0.009  
M06-2X 28 0.045 28 0.018 94 0.074 28 0.019 109 0.067 28 0.022 28 0.021 28 0.024 28 0.023 52 0.018   28 0.024 28 0.021 51 0.020   28 0.021 51 0.020       1 0.011  
PBEPBE 52 0.062 121 0.024 54 0.021 53 0.022 116 0.017 115 0.016 115 0.016 115 0.014 118 0.014 117 0.181 73 0.010 28 0.020 109 0.017 116 0.013 2 0.004 35 0.020 63 0.014 2 0.005 1 0.008   1 0.004 8 0.004
PBEPBEultrafine   17 0.026     156 0.015 17 0.026 18 0.025 17 0.024       26 0.020 28 0.023 28 0.020   28 0.021 28 0.020       1 0.004  
PBE1PBE 28 0.049 28 0.018 28 0.018 28 0.020 105 0.068 28 0.021 28 0.021 28 0.023 28 0.023 28 0.022   28 0.023 28 0.021 28 0.024   28 0.021 28 0.024       1 0.008  
HSEh1PBE 28 0.050 107 0.067 28 0.018 28 0.020 108 0.068 28 0.021 107 0.068 28 0.023 28 0.023 28 0.022   28 0.024 28 0.021 107 0.068   28 0.021 28 0.024       1 0.008  
TPSSh 2 0.057 26 0.020 26 0.020 26 0.021 117 0.068 26 0.021 117 0.068 26 0.021 2 0.006 99 0.073   26 0.021 26 0.021 117 0.068 2 0.003 26 0.020 26 0.021 2 0.003     1 0.003  
wB97X-D 11 0.044 11 0.004 118 0.067 11 0.009 115 0.068 11 0.009 115 0.068 11 0.010 118 0.067 11 0.010   115 0.068 115 0.068 118 0.067 6 0.011 11 0.008 118 0.067 6 0.011        
B97D3   107 0.073     107 0.072       107 0.071               106 0.071          
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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 58 0.066 122 0.031 121 0.031 122 0.033 255 0.048 122 0.019 236 0.017 215 0.051 120 0.017 122 0.017   118 0.064 122 0.022 145 0.018 13 0.021 82 0.023 82 0.016 13 0.022 1 0.015 5 0.029 6 0.028 16 0.004
MP2=FULL 56 0.065 86 0.030 63 0.028 63 0.031 160 0.019 96 0.020 97 0.020 121 0.017 53 0.021 76 0.017   28 0.023 85 0.022 108 0.021 13 0.022 46 0.026 54 0.020 11 0.018 1 0.011 5 0.029 6 0.028 8 0.003
ROMP2 1 0.101 1 0.062 1 0.062 1 0.068 1 0.035 1 0.035 1 0.035 1 0.027 1 0.027 1 0.027   1 0.021 1 0.040 1 0.021   1 0.040            
MP3         119 0.013   117 0.067         26 0.025 26 0.022 26 0.026             1 0.009  
MP3=FULL   11 0.012 11 0.012 11 0.012 116 0.068 11 0.008 103 0.071 11 0.007 11 0.006 11 0.012   26 0.026 26 0.022 24 0.029   11 0.006 11 0.015       1 0.010  
MP4 2 0.051 54 0.030 3 0.031 4 0.018 61 0.022     7 0.019 36 0.023 2 0.010   28 0.024 26 0.030 36 0.023   28 0.028 26 0.023       1 0.013  
MP4=FULL   26 0.032     23 0.020       26 0.026       26 0.029 26 0.023   26 0.029 24 0.024       1 0.011  
B2PLYP 23 0.055 23 0.022 23 0.022 23 0.025 124 0.063 23 0.023 23 0.022 23 0.022 23 0.022 47 0.016   23 0.022 23 0.023 120 0.066   23 0.022 46 0.017       1 0.001  
B2PLYP=FULL 23 0.055 23 0.021 23 0.022 23 0.025 23 0.022 23 0.023 23 0.022 23 0.022 23 0.022 23 0.022   23 0.023 23 0.023 23 0.023   23 0.022 23 0.023       1 0.001  
B2PLYP=FULLultrafine 11 0.051 11 0.013 11 0.013 11 0.015 77 0.009 11 0.010 11 0.009 11 0.007 11 0.007 11 0.009   11 0.008 11 0.010 11 0.009   11 0.009 11 0.009          
Configuration interaction CID   56 0.017 58 0.017 58 0.016 97 0.085 3 0.013 3 0.013 61 0.022 4 0.014 2 0.014     3 0.010               1 0.011  
CISD 4 0.107 61 0.019 58 0.018 58 0.017 92 0.019 7 0.013 3 0.012 57 0.021 4 0.014 2 0.014     3 0.010               1 0.010  
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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 9 0.051 110 0.045 56 0.023 58 0.024 112 0.013 63 0.016 61 0.016 79 0.014 87 0.014 60 0.015   26 0.022 67 0.017 64 0.015   29 0.021 49 0.017   1 0.002   1 0.001  
QCISD(T)         53 0.065   2 0.015 17 0.009 3 0.011     28 0.021 29 0.025 27 0.021   23 0.018 19 0.008       1 0.005  
QCISD(T)=FULL         15 0.028   15 0.027           15 0.029 14 0.029 6 0.007 15 0.028 13 0.007 4 0.004     1 0.003  
QCISD(TQ)         9 0.015   9 0.015           9 0.020 7 0.008 2 0.007 7 0.022 3 0.010 2 0.007        
QCISD(TQ)=FULL         9 0.014   5 0.014           7 0.018 4 0.008 2 0.005 7 0.021 2 0.006 1 0.007        
Coupled Cluster CCD 9 0.047 59 0.022 54 0.022 56 0.021 148 0.015 56 0.017 57 0.018 60 0.018 33 0.021 36 0.020   24 0.025 63 0.017 34 0.023   25 0.022 26 0.026       1 0.005  
CCSD         73 0.015     6 0.002 1 0.003 39 0.007   26 0.022 26 0.022 49 0.017 7 0.005 23 0.013 41 0.007 3 0.007     1 0.003  
CCSD=FULL         52 0.016     1 0.002   39 0.009   28 0.022 28 0.022 51 0.019 7 0.007 24 0.022 43 0.021 3 0.009     1 0.005  
CCSD(T)   3 0.022     60 0.018 21 0.012 5 0.015 15 0.008 6 0.010   2 0.001 26 0.021 32 0.024 37 0.018 10 0.006 29 0.018 24 0.007 8 0.006 1 0.005 5 0.017 6 0.003  
CCSD(T)=FULL         31 0.021             26 0.021 29 0.024 28 0.021 9 0.006 26 0.017 23 0.006 6 0.003   5 0.016 7 0.001  
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 aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 119 0.016 119 0.016 119 0.015 119 0.020 119 0.016 119 0.016
density functional B1B95 85 0.024 74 0.015 2 0.001 2 0.007 2 0.002 2 0.002
B3LYP 119 0.030 119 0.021 119 0.026 119 0.015 119 0.022 116 0.022
wB97X-D 11 0.021 11 0.012 11 0.015 11 0.004 11 0.012 11 0.012
Moller Plesset perturbation MP2 122 0.055 120 0.031 122 0.047 119 0.024 122 0.044 122 0.044
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.