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Comparison of experiment and theory for aHNH

Species with coordinate aHNH
Species Name
H2NCH2COOH Glycine
NH2CONH2 Urea
NH2CONH2+ Urea cation
C6H5NH2 aniline
CH3NH2 methyl amine
CH3NH2+ methyl amine cation
CHONH2 formamide
C(CH3)3NH2 2-Propanamine, 2-methyl-
N2H4 Hydrazine
N2H4+ hydrazine cation
NH2CN cyanamide
NH3- Ammonia anion
NH3 Ammonia
NH3+ ammonia cation
NH2OH hydroxylamine
NH2- amino anion
NH2 Amino radical
NH2+ Amino cation
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 4.814 5.111 5.111 7.612 2.514 2.314   2.614 2.414 2.414 2.415 1.53 3.114 3.014 2.814 2.414 2.19 2.413 2.313 2.07     0.83 1.43 0.74
ROHF   2.41 2.41   1.01 0.91 1.81 1.51             0.21 1.01                  
density functional LSDA 5.85 5.26 6.44 10.55 2.28 2.08 2.08 2.111 1.87 2.37 2.15 0.73 2.86   2.88 1.78 0.23 1.58 1.99 0.63     0.03 0.63  
BLYP 8.314 2.113 1.812 5.513 3.114 3.014 2.314 2.613 2.614 3.213 0.95 0.13 2.28   4.012 2.512 0.53 2.314 1.27 0.03     0.53 0.03  
B1B95 6.814 3.713 3.713 7.014 2.615 2.415 2.315 2.414 2.314 2.614 1.45 0.43 2.38   3.215 2.313 0.03 2.214 2.412 0.43     0.33 0.33  
B3LYP 7.113 3.213 3.012 6.613 2.614 2.514 2.415 2.413 2.010 2.614 2.314 0.63 3.014 3.014 3.214 2.213 1.26 2.212 2.712 1.68     0.03 0.53 0.44
B3LYPultrafine 5.73 3.86 3.83 9.53 2.614 0.86 1.88 1.06 0.23 1.23 1.55 0.83 2.38   3.18 2.014 0.13 2.08 2.415 0.63     0.03 0.53  
B3PW91 7.210 3.514 3.413 7.711 2.515 2.414 2.414 2.414 2.011 2.614 1.45 0.33 2.38   3.114 2.313 0.03 2.314 2.410 0.33     0.33 0.23  
mPW1PW91 7.010 4.012 3.612 7.512 2.515 2.314 2.212 2.414 2.315 2.415 1.45 0.43 2.38   3.114 1.911 0.03 2.314 2.19 0.43     0.23 0.33  
M06-2X 6.68 4.48 4.414 9.27 3.115 2.19 2.59 2.49 2.29 2.310 1.45 0.43 2.39   3.08 2.310 0.23 2.08 2.410 0.53     0.03 0.53  
PBEPBE 8.510 2.414 2.19 6.910 3.114 2.914 2.314 2.714 2.615 3.214 2.314 0.43 2.28 3.014 3.715 2.515 0.83 2.29 2.18 0.43     0.93 0.43 1.34
PBEPBEultrafine 7.53 2.26 2.33 9.23 3.014 1.46 1.56 0.86 1.23 2.33 0.95 0.23 2.28   3.88 2.48 0.83 2.28 2.18 0.43     0.93 0.43  
PBE1PBE 7.38 4.37 4.37 9.07 3.215 2.59 2.49 2.49 2.29 2.49 1.45 0.33 2.38   3.09 2.19 0.13 2.09 2.08 0.33     0.33 0.33  
HSEh1PBE 7.38 4.311 4.47 9.07 3.314 2.29 3.114 2.49 2.29 2.39 1.45 0.43 2.38   3.09 3.014 0.03 2.09 2.08 0.43     0.33 0.33  
TPSSh 7.52 2.18 2.18 6.58 3.115 2.58 3.115 2.68 1.02 3.115 1.52   2.28   3.68 3.015 1.32 2.28 2.18 1.52     0.73 0.13  
wB97X-D 5.56 5.76 3.715 10.26 3.015 0.96 3.115 1.26 3.015 0.96 2.42   3.115   3.215 2.915 1.46 1.16 2.915 1.66     0.13 0.63  
B97D3 8.42 3.413 1.92 7.82 3.115 0.02 3.115 0.92 3.015 0.32 2.915   1.82   1.22 3.015 1.02 0.62 2.914 1.42     0.93 0.33  
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 8.310 2.812 2.811 5.413 3.114 2.814 2.814 3.114 2.914 2.513 1.16 0.23 3.314 3.114 4.113 2.413 0.96 2.711 2.413 1.16 2.73 0.73 0.53 0.13 0.94
MP2=FULL 7.610 2.711 3.09 5.89 2.514 2.613 2.613 2.613 2.510 2.310 1.45 0.43 2.78   4.111 2.412 1.06 2.29 2.310 1.36 2.73 0.63 0.43 0.43 0.94
MP3 6.33 3.33 3.33 7.13 2.814 0.63 2.912 0.53 0.73 1.23 1.25 0.23 2.78   3.88 2.48 0.13 0.43 0.13 0.33     0.53 0.13  
MP3=FULL   3.26 3.26 6.76 3.015 0.76 3.114 1.36 0.86 0.96 2.02   2.78   3.78 2.28   0.76 1.36       0.43 0.43  
MP4 7.54 2.310 2.64 6.24 2.810 1.03 0.93 0.97 3.09 1.94 0.85 0.23 2.98   4.28 2.78 0.53 2.68 2.48 0.23     0.83 0.33  
MP4=FULL 6.43 2.48 2.63 6.63 2.98 0.93 1.03 0.23 3.08 1.53 0.95 0.03 0.23   4.18 2.49 0.43 2.68 2.39 0.03     0.73 0.03  
B2PLYP 5.56 3.76 3.76 8.06 3.313 0.76 1.97 1.16 1.17 2.39 1.45 0.53 1.66   1.86 3.014 0.03 0.86 2.49 0.53     0.13 0.43  
B2PLYP=FULL 5.56 4.07 3.76 8.06 1.37 0.76 2.47 1.16 1.17 0.96 2.12   1.76   1.76 0.96   0.96 1.36       0.13 0.53  
B2PLYP=FULLultrafine 5.56 3.76 3.76 8.06 2.715 0.76 2.06 1.16 0.96 0.96 2.12   1.76   1.76 0.96   0.96 1.36       0.13 0.43  
Configuration interaction CID 6.33 3.09 2.910 5.610 2.513 1.24 2.04 2.711 0.53 1.14 1.45 0.43 0.63   2.24 1.25 0.13 0.23 0.33 0.53     0.33 0.33  
CISD 9.85 2.710 2.810 5.411 2.513 2.21 1.94 2.810 0.63 1.14 1.45 0.33 0.53   2.24 1.25 0.13 0.33 0.23 0.43     0.33 0.33  
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 7.84 2.412 2.511 5.210 2.913 2.812 2.410 2.812 2.710 2.310 1.05 0.03 2.88   4.012 2.211 0.23 2.58 2.49 0.13     0.63 0.03  
QCISD(T) 6.63 2.43 2.43 6.43 2.710 1.14 0.84 0.97 1.54 1.63 0.85 0.23 2.88   4.19 2.59 0.53 2.68 2.48 0.13     0.83 0.33  
QCISD(T)=FULL         0.66   1.46       1.52       2.46 0.86 0.85 0.66 0.96 1.05     0.73 0.03  
QCISD(TQ) 6.63 2.53 2.53 6.43 0.84 1.03 0.94 0.13 1.13 1.63 0.13 0.23 0.13   2.94 0.94 0.53 0.74 0.33 0.13          
QCISD(TQ)=FULL         0.74   1.04               2.84 0.64 0.33 0.64 0.03 0.13          
Coupled Cluster CCD 7.84 2.511 2.610 5.111 2.414 2.812 2.511 2.812 2.89 2.79 1.06 0.13 2.78   4.012 2.311 0.13 2.39 2.38 0.23     0.53 0.13  
CCSD 6.63 2.83 2.83 6.63 2.310 0.94 0.94 1.06 0.83 2.39 1.05 0.03 2.88   3.89 2.210 0.95 2.59 2.49 0.13     0.63 0.03  
CCSD=FULL 6.63 2.83 2.83 6.63 2.49 0.73 1.13 0.33 0.73 2.410 1.25 0.23 2.78   3.98 2.39 1.26 2.58 2.49 0.33     0.63 0.33  
CCSD(T) 6.63 2.53 2.53 6.43 2.711 0.97 1.36 0.97 1.36 1.25 0.85 0.13 0.96   2.57 2.510 1.16 2.68 0.76 0.95 3.13 1.03 0.83 0.23  
CCSD(T)=FULL 6.63 2.53 2.53 6.53 0.66 1.03 0.93 0.13 1.03 1.53 1.05 0.03 0.96   2.46 2.39 0.95 2.59 2.38 1.05 3.13 0.93 0.73 0.13  
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.83 1.43   0.74 6.714 2.714 6.213 2.814 7.313 7.911
density functional LSDA 0.03 0.63     13.33 0.43 9.53 0.63 13.33 13.33
BLYP 0.53 0.03     9.63 0.83 7.53 0.83 9.63 9.53
B1B95 0.33 0.33     7.814 2.614 9.73 0.13 11.13 10.93
B3LYP 0.03 0.53   0.44 7.013 2.714 6.510 2.713 7.213 7.113
B3LYPultrafine 0.03 0.53     10.13 0.23 8.23 0.33 10.53 10.43
B3PW91 0.33 0.23     10.83 0.13 8.73 0.23 11.03 10.83
mPW1PW91 0.23 0.33     10.93 0.13 8.73 0.13 10.93 10.83
M06-2X 0.03 0.53     13.33 0.93 11.93 0.93 11.73 11.63
PBEPBE 0.93 0.43   1.34 10.93 0.73 8.33 0.73 10.43 10.33
PBEPBEultrafine 0.93 0.43     10.93 0.73 8.33 0.73 10.43 10.33
PBE1PBE 0.33 0.33     11.03 0.03 8.83 0.13 10.93 10.83
HSEh1PBE 0.33 0.33     10.83 0.13 8.73 0.23 11.03 10.93
TPSSh 0.73 0.13                
wB97X-D 0.13 0.63     10.56 1.26 8.86 1.26 10.46 10.36
B97D3 0.93 0.33                
Moller Plesset perturbation MP2 0.53 0.13   0.94 5.413 3.014 4.912 3.114 5.712 5.813
MP2=FULL 0.43 0.43   0.94 7.53 0.23 6.63 0.03 8.13 8.03
MP3 0.53 0.13     6.83 0.53 6.23 0.13 7.53 7.43
MP3=FULL 0.43 0.43                
MP4 0.83 0.33     6.53 0.83 5.83 0.53 7.23 7.13
MP4=FULL 0.73 0.03     6.53 0.83 5.83 0.53 7.23 7.13
B2PLYP 0.13 0.43     8.93 0.23 7.53 0.23 9.43 9.33
B2PLYP=FULL 0.13 0.53                
B2PLYP=FULLultrafine 0.13 0.43                
Configuration interaction CID 0.33 0.33     6.63 0.53 6.13 0.23 7.33 7.33
CISD 0.33 0.33     6.63 0.53 6.13 0.23 7.33 7.33
Quadratic configuration interaction QCISD 0.63 0.03     6.33 0.73 5.83 0.43 7.13 7.03
QCISD(T) 0.83 0.33     6.33 0.83 5.73 0.53 7.03 6.93
QCISD(T)=FULL 0.73 0.03                
QCISD(TQ)         6.23 0.93 5.73 0.53 6.93 6.93
Coupled Cluster CCD 0.53 0.13     6.33 0.73 5.93 0.33 7.13 7.03
CCSD 0.63 0.03     6.33 0.73 5.83 0.43 7.03 7.03
CCSD=FULL 0.63 0.33     6.33 0.73 5.83 0.43 7.13 7.03
CCSD(T) 0.83 0.23     6.33 0.83 5.73 0.53 7.03 6.93
CCSD(T)=FULL 0.73 0.13     6.33 0.83 5.73 0.53 7.03 6.93
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.