National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIIGeometries
XIII Vibrations
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of CH4O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a H2OH2CO 55 water formaldehyde dimer   sketch of water formaldehyde dimer
b CH2(OH)2 463570 methanediol   sketch of methanediol
c CH3OOH 3031730 Methyl peroxide 0.0 sketch of Methyl peroxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 c
PM3 -222.0 a
-122.0 b
0.0 c
composite G1 -248.1 a
-256.6 b
0.0 c
G2MP2 -252.8 a
-260.7 b
0.0 c
G2 -251.8 a
-260.6 b
0.0 c
G3
-260.3 b
0.0 c
G3B3 NC
NC
G3MP2 -253.6 a
0.0 c
G4 -244.1 a
-258.5 b
0.0 c
CBS-Q
NC
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 60.6 a
-94.5 b
0.0 c 		-160.7 a
-216.2 b
0.0 c
-216.2 b
0.0 c
-252.7 b
0.0 c 		-239.3 a
-267.6 b
0.0 c
-280.4 b
0.0 c
-288.5 b
0.0 c
-269.4 b
0.0 c
-284.4 b
0.0 c
NC
0.0 c 		NC -262.7 a
-281.8 b
0.0 c
-278.5 b
0.0 c
-283.3 b
0.0 c
0.0 c
-288.9 b
0.0 c 		-266.5 a
-286.2 b
0.0 c
0.0 c 		-266.3 a
-286.1 b
0.0 c
density functional LSDA
-86.4 b
0.0 c
-199.4 b
0.0 c
-199.4 b
0.0 c
-224.2 b
0.0 c
-238.6 b
0.0 c
-249.0 b
0.0 c
-260.7 b
0.0 c
-248.1 b
0.0 c
-261.3 b
0.0 c
-249.8 b
0.0 c 		   
NC
-251.4 b
0.0 c
-259.3 b
0.0 c 		 
-264.3 b
0.0 c
NC
0.0 c 		 
BLYP
-68.7 b
0.0 c
-164.4 b
0.0 c
-164.4 b
0.0 c
-187.1 b
0.0 c 		-187.4 a
-209.8 b
0.0 c
-220.0 b
0.0 c
-232.3 b
0.0 c
-217.3 b
0.0 c
NC
NC		    
NC
-221.3 b
0.0 c
-230.7 b
0.0 c 		 
0.0 c 		 
0.0 c 		 
B1B95 41.7 a
-80.9 b
0.0 c 		-134.1 a
-182.9 b
0.0 c 		-134.1 a
-182.9 b
0.0 c 		-180.0 a
-208.5 b
0.0 c 		-196.6 a
-240.3 b
0.0 c 		-207.6 a
-206.6 b
0.0 c
-250.8 b
0.0 c 		-209.0 a
-235.9 b
0.0 c 		-224.5 a
-249.6 b
0.0 c 		-210.6 a
-242.4 b
0.0 c 		   
NC		 -211.8 a
-242.9 b
0.0 c 		-223.1 a
-259.2 b
0.0 c 		  -228.3 a
-265.2 b
0.0 c
NC		 -223.1 a
0.0 c 		 
B3LYP
-75.9 b
0.0 c 		-134.9 a
-181.1 b
0.0 c
-181.1 b
0.0 c
-208.2 b
0.0 c 		-195.7 a
-229.0 b
0.0 c
-239.8 b
0.0 c 		-224.8 a
-251.5 b
0.0 c
-236.0 b
0.0 c
-248.8 b
0.0 c 		-211.2 a
-241.4 b
0.0 c 		  NC -229.6 a
-250.7 b
0.0 c
-240.4 b
0.0 c
-249.6 b
0.0 c 		 
NC		 -231.4 a
-254.2 b
0.0 c
0.0 c 		 
B3LYPultrafine   NC     NC
NC		   NC         NC  
NC
-249.5 b
0.0 c 		 
NC		 -231.4 a
-254.2 b
0.0 c 		   
B3PW91
-80.9 b
0.0 c
-190.1 b
0.0 c
-190.0 b
0.0 c
-216.8 b
0.0 c
-235.7 b
0.0 c
-246.8 b
0.0 c
-257.1 b
0.0 c
-243.0 b
0.0 c
-256.4 b
0.0 c
NC		    
NC
-247.4 b
0.0 c
-255.0 b
0.0 c 		 
0.0 c 		 
0.0 c 		 
mPW1PW91
-82.9 b
0.0 c
-197.5 b
0.0 c
-197.5 b
0.0 c
-224.4 b
0.0 c
-242.6 b
0.0 c
-253.9 b
0.0 c
-264.2 b
0.0 c
-249.5 b
0.0 c
-260.0 b
0.0 c
NC		    
NC
-254.6 b
0.0 c
-261.6 b
0.0 c 		 
NC
NC
0.0 c 		 
M06-2X
NC
NC		 -136.5 a
-203.0 b
0.0 c
NC		 -197.0 a
-246.5 b
0.0 c
NC
NC
NC
NC
NC		    
NC
NC
NC		  
NC
NC		    
PBEPBE
-77.6 b
0.0 c 		NC
NC
-177.0 b
0.0 c
NC		 NC
NC
NC		 NC
NC
NC
-241.0 b
0.0 c
NC		   NC
NC
NC
NC		  
NC		 -211.4 a
-245.0 b
0.0 c 		   
PBEPBEultrafine   NC     -177.9 a
-220.2 b
0.0 c 		  NC         NC  
NC
NC		  
NC		 NC
NC		    
PBE1PBE
NC
NC
NC
NC		 -187.3 a
-239.4 b
0.0 c
NC
NC
NC
NC
NC		    
NC
NC
NC		  
NC
NC		    
HSEh1PBE
NC		 -130.0 a
-193.3 b
0.0 c
NC
NC		 -188.7 a
-238.8 b
0.0 c
NC		 -216.7 a
0.0 c
NC
NC
NC		    
NC
NC		 -215.5 a
-258.0 b
0.0 c 		 
NC
NC		    
TPSSh         -176.0 a
0.0 c 		  -203.1 a
0.0 c 		    -191.0 a
-229.9 b
0.0 c 		        -202.9 a
0.0 c 		         
wB97X-D     -139.8 a
-196.3 b
0.0 c 		  -198.6 a
-242.0 b
0.0 c 		  -226.0 a
-263.6 b
0.0 c 		  -227.3 a
-261.1 b
0.0 c 		      -230.4 a
-261.5 b
0.0 c 		-226.0 a
-263.6 b
0.0 c 		-226.1 a
-259.7 b
0.0 c 		    -230.7 a
-263.7 b
0.0 c 		   
B97D3   -138.1 a
-178.9 b
0.0 c 		    -197.1 a
-223.4 b
0.0 c 		  -224.2 a
-244.7 b
0.0 c 		  -225.1 a
-243.4 b
0.0 c 		  -233.4 a
-250.5 b
0.0 c 		  -228.9 a
-244.5 b
0.0 c 		  -224.4 a
-242.9 b
0.0 c 		    -230.3 a
-247.4 b
0.0 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2
-81.6 b
0.0 c 		-172.6 a
-186.7 b
0.0 c
-186.7 b
0.0 c
-215.8 b
0.0 c 		-229.1 a
-251.0 b
0.0 c
-260.8 b
0.0 c 		  a
  b 		-237.8 a
-256.3 b
0.0 c
-275.3 b
0.0 c
NC		   NC -253.6 a
-271.5 b
0.0 c
-264.2 b
0.0 c
-273.7 b
0.0 c 		 
-277.5 b
0.0 c 		NC
NC
0.0 c 		 
MP2=FULL
NC
-186.8 b
0.0 c
-186.8 b
0.0 c
-215.8 b
0.0 c
-251.6 b
0.0 c
-261.4 b
0.0 c
-271.8 b
0.0 c
-257.1 b
0.0 c
-276.1 b
0.0 c
NC		    
NC
-264.5 b
0.0 c
-275.8 b
0.0 c 		 
NC
NC
0.0 c 		 
MP3        
NC		     a
  b 		                         
MP3=FULL         -218.4 a
0.0 c 		 
0.0 c 		                         
MP4  
-174.4 b
0.0 c 		   
-238.0 b
0.0 c 		     
NC		      
NC
NC
NC		  
NC
NC		    
MP4=FULL  
NC		    
NC		      
NC		        
NC
NC		  
NC
NC		    
B2PLYP         -208.5 a
0.0 c 		                  -233.9 a
0.0 c 		         
Configuration interaction CID  
NC
NC
NC
-256.4 b
0.0 c 		   
NC		                        
CISD  
NC
NC
NC
-254.8 b
0.0 c 		   
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD  
-177.5 b
0.0 c
-177.5 b
0.0 c
-209.3 b
0.0 c
-244.4 b
0.0 c
-253.7 b
0.0 c
NC
-247.1 b
0.0 c
NC
NC		    
NC		 -239.7 a
-254.4 b
0.0 c
NC		  
NC
NC		    
QCISD(T)        
NC		              
NC
NC
NC		  
NC
NC		    
Coupled Cluster CCD  
-180.3 b
0.0 c
-180.3 b
0.0 c
-214.7 b
0.0 c
-247.6 b
0.0 c
-256.7 b
0.0 c
NC
-249.9 b
0.0 c
NC
NC		    
NC		 -236.6 a
-257.1 b
0.0 c
NC		  
NC
NC		    
CCSD        
NC		              
NC
NC
NC		  
NC
NC		    
CCSD=FULL        
NC		              
NC
NC
NC		  
NC		      
CCSD(T)   NC       a   NC          
NC
NC
NC		  
NC		      
CCSD(T)=FULL        
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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
-246.8 b
0.0 c
-268.8 b
0.0 c
-248.3 b
0.0 c 		-244.7 a
-270.1 b
0.0 c 		-216.4 a
-249.9 b
0.0 c
-249.9 b
0.0 c 		    -266.8 a
-286.0 b
0.0 c
density functional B1B95
0.0 c 		-197.0 a
0.0 c 		             
B3LYP
-209.2 b
0.0 c
-233.9 b
0.0 c
-207.6 b
0.0 c 		-201.4 a
-233.1 b
0.0 c
-214.5 b
0.0 c
-214.4 b
0.0 c 		    -230.2 a
-253.5 b
0.0 c
B3LYPultrafine         NC        
PBEPBE                 -209.9 a
-244.1 b
0.0 c
Moller Plesset perturbation MP2
-217.3 b
0.0 c
-254.6 b
0.0 c
-218.3 b
0.0 c 		-233.9 a
-254.4 b
0.0 c 		-221.7 a
-219.8 b
0.0 c
-219.6 b
0.0 c 		    -251.6 a
-277.7 b
0.0 c
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* -258.2 a
0.0 c 		  -250.5 a
0.0 c 		  -250.5 a
0.0 c
MP2FC// B3LYP/6-31G* -254.1 a
0.0 c 		-248.1 a
0.0 c 		-247.0 a
0.0 c 		  -247.0 a
0.0 c
MP2FC// MP2FC/6-31G*     -247.6 a
0.0 c 		-257.0 a
0.0 c 		-247.6 a
0.0 c
MP4// HF/6-31G* -247.7 a
0.0 c 		  -241.8 a
0.0 c 		  -241.8 a
0.0 c
MP4// B3LYP/6-31G*   -238.9 a
0.0 c 		-237.2 a
0.0 c 		  -237.2 a
0.0 c
MP4// MP2/6-31G*     -237.9 a
0.0 c 		  -237.9 a
0.0 c
Coupled Cluster CCSD// B3LYP/6-31G* -243.0 a
0.0 c 		       
CCSD(T)// B3LYP/6-31G* -239.4 a
0.0 c 		       
CCSD// MP2FC/6-31G*       -245.1 a
0.0 c 		 
CCSD(T)// MP2FC/6-31G*       -241.7 a
0.0 c 		 
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.