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Release 22May 2022
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of CH2N+

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H2CN+ 9000286 hydrocyanonium cation   sketch of hydrocyanonium cation
b CNH2+ 9000317 N-protonated hydrogen isocyanide   sketch of N-protonated hydrogen isocyanide
c HCNH+ 54980119 N-protonated HCN   sketch of N-protonated HCN
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 0.0 a
-281.1 c
G3 0.0 a
-283.7 c
G3B3 0.0 a
-69.5 b
-278.6 c
CBS-Q 0.0 a
-78.7 b
-285.7 c
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 daug-cc-pVTZ
hartree fock HF 0.0 a
-89.5 b
-223.6 c 		0.0 a
-123.0 b
-292.6 c 		0.0 a
-123.0 b
-292.6 c 		0.0 a
-107.5 b
-269.6 c 		0.0 a
-90.4 b
-257.4 c 		0.0 a
-101.9 b
-262.7 c 		0.0 a
-101.6 b
-261.3 c 		0.0 a
-90.1 b
-257.9 c 		0.0 a
-97.8 b
-265.1 c 		0.0 a
-98.9 b
-267.0 c 		  0.0 a
-96.4 b
-267.6 c 		0.0 a
-95.1 b
-254.8 c 		0.0 a
-97.1 b
-266.1 c 		0.0 a
-97.0 b
-267.0 c 		0.0 a
-95.8 b
-254.4 c 		0.0 a
-96.6 b
-265.9 c 		0.0 a
-96.9 b
-266.7 c 		0.0 a
-96.6 b
-265.8 c
density functional LSDA 0.0 a
-54.7 b
-262.6 c 		0.0 a
-72.5 b
-316.5 c 		0.0 a
-72.5 b
-316.5 c 		0.0 a
-60.1 b
-301.6 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC
NC
NC		    
BLYP 0.0 a
-57.0 b
-227.7 c 		0.0 a
-66.4 b
-291.2 c 		0.0 a
-66.4 b
-291.2 c 		0.0 a
-56.5 b
-276.8 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		          
B1B95 0.0 a
-70.3 b
-249.0 c 		0.0 a
-82.9 b
-307.7 c 		0.0 a
-82.9 b
-307.7 c 		0.0 a
-69.0 b
-292.7 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC		      
B3LYP 0.0 a
-69.7 b
-239.4 c 		0.0 a
-82.6 b
-302.1 c 		0.0 a
-82.6 b
-302.1 c 		0.0 a
-72.2 b
-286.5 c 		0.0 a
-61.7 b
-265.7 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC		 0.0 a
-68.6 b
-277.4 c
NC
NC
NC
NC
NC
NC
NC
NC		  
B3LYPultrafine        
NC
NC		                      
NC
NC		    
B3PW91 0.0 a
-68.9 b
-244.3 c 		0.0 a
-87.3 b
-307.0 c 		0.0 a
-87.3 b
-307.0 c 		0.0 a
-74.2 b
-290.7 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		          
mPW1PW91 0.0 a
-71.9 b
-246.3 c 		0.0 a
-90.9 b
-308.6 c 		0.0 a
-90.9 b
-308.6 c 		0.0 a
-77.3 b
-291.8 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC
NC
NC		    
M06-2X     0.0 a
-107.7 b
-322.3 c 		                               
PBEPBE 0.0 a
-53.9 b
-237.0 c 		0.0 a
-69.3 b
-297.3 c 		0.0 a
-69.3 b
-297.3 c 		0.0 a
-56.5 b
-282.3 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC
NC
NC		    
PBE1PBE        
NC
NC		                            
TPSSh         0.0 a
-57.1 b 		       
NC
NC		                  
wB97X-D     0.0 a
-96.9 b
-310.8 c 		 
NC
NC		  
NC
NC		  
NC
NC		    
NC
NC
NC
NC
NC
NC		     0.0 a
-75.8 b
-281.6 c 		   
B97D3   0.0 a
-81.2 b
-295.5 c 		   
NC
NC		  
NC
NC		  
NC
NC		  
NC
NC		 0.0 a
-63.5 b
-271.7 c 		 
NC
NC		     0.0 a
-64.3 b
-271.6 c 		   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-75.3 b
-336.2 c
NC
NC
NC
NC		 0.0 a
-97.9 b
-358.5 c 		0.0 a
-94.3 b
-335.2 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
NC		 0.0 a
-100.9 b
-342.1 c 		 
NC
NC
NC
NC		    
MP2=FULL 0.0 a
-75.2 b
-336.2 c
NC
NC
NC
NC		 0.0 a
-98.0 b
-358.6 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC
NC
NC
NC
NC		  
MP3        
NC
NC		                            
MP4   0.0 a
-99.4 b
-340.5 c 		   
NC
NC		      
NC
NC		        
NC
NC		          
B2PLYP                          
NC
NC		          
Configuration interaction CID   0.0 a
-110.5 b
-332.6 c 		0.0 a
-110.5 b
-332.6 c 		0.0 a
-101.3 b
-315.2 c
NC
NC		    
NC
NC		                      
CISD   0.0 a
-102.3 b
-325.2 c 		0.0 a
-102.3 b
-325.2 c 		0.0 a
-91.1 b
-305.8 c
NC
NC		    
NC
NC		                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
-94.7 b
-325.5 c 		0.0 a
-94.7 b
-325.5 c 		0.0 a
-83.0 b
-305.9 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC		      
QCISD(T)        
NC
NC		              
NC
NC
NC
NC		          
Coupled Cluster CCD   0.0 a
-109.9 b
-339.1 c 		0.0 a
-109.9 b
-339.1 c 		0.0 a
-101.8 b
-322.8 c
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC		  
NC
NC		 0.0 a
-121.7 b 		   
CCSD        
NC
NC		              
NC
NC
NC
NC		          
CCSD(T)        
NC
NC		              
NC
NC
NC
NC		  
NC
NC		      
CCSD(T)=FULL         0.0 a
-62.7 b
-276.0 c 		             
NC
NC
NC
NC		  
NC
NC		      
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 daug-cc-pVTZ
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.0 a
-106.9 b
-271.2 c 		0.0 a
-88.8 b
-250.0 c 		0.0 a
-108.0 b
-268.7 c 		0.0 a
-88.0 b
-255.6 c 		0.0 a
-110.5 b
-277.9 c 		0.0 a
-110.7 b
-277.8 c 		    0.0 a
-97.3 b
-267.0 c
density functional B3LYP 0.0 a
-86.0 b
-284.6 c
-42781.6 b
-42966.0 c 		0.0 a
-85.6 b
-278.8 c
-42799.4 b
-42987.2 c 		0.0 a
-79.4 b
-295.9 c 		0.0 a
-79.5 b
-295.2 c 		   
NC
NC
PBEPBE                
NC
NC
Moller Plesset perturbation MP2 0.0 a
-113.5 b
-362.7 c
-42405.5 b
-42635.2 c
-42134.3 b
-42385.4 c
-42463.0 b
-42696.4 c
NC
NC
NC
NC		    
NC
NC
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.