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IV.A.4. (XIV.F.)

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

Isomers of C4H8O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3COCH2CH3 78933 2-Butanone 0.0 sketch of 2-Butanone
b CHOCH(CH3)CH3 78842 Propanal, 2-methyl- 22.8 sketch of Propanal, 2-methyl-
c CHOCH2CH2CH3 123728 Butanal 32.5 sketch of Butanal
d C4H8O 109999 Furan, tetrahydro- 54.4 sketch of Furan, tetrahydro-
e CH2C(CH3)OCH3 116110 1-Propene, 2-methoxy- 90.0 sketch of 1-Propene, 2-methoxy-
f C4H8O 2919235 Cyclobutanol 93.8 sketch of Cyclobutanol
g C2H3OC2H5 109922 Ethene, ethoxy- 98.4 sketch of Ethene, ethoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-275.2 b
-281.7 c
-297.7 d
-184.6 e
-252.7 f
-184.4 g
PM3 0.0 a
11.8 b
13.7 c
30.3 d
108.5 e
50.5 f
119.1 g
PM6 0.0 a
41.3 b
45.0 c
25.9 d
87.2 e
36.0 f
103.3 g
MNDOd
-211.9 b
-218.8 c
-248.5 d
-134.9 e
-232.9 f
-137.7 g
composite G1 0.0 a
71.1 d
109.5 f
G2MP2 0.0 a
70.0 d
104.5 f
G2 0.0 a
71.0 d
105.1 f
G3 0.0 a
27.6 b
32.7 c
70.2 d
107.7 e
104.0 f
107.3 g
G3B3
NC
NC
NC
NC
NC
NC
G3MP2 0.0 a
27.1 b
31.9 c
70.9 d
106.8 e
103.3 f
106.1 g
CBS-Q 0.0 a
29.3 b
32.9 c
71.6 d
109.6 e
106.0 f
109.7 g
Group additivity gaw
-207.0 c
-142.0 g
molecular mechanics MM3
-215.1 b
-213.5 c
-188.5 d
-119.2 e
-144.6 f
-126.9 g
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
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  d
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  f
  g
  b
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  d
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  g
  b
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  f
  g
  b
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  f
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  b
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  g
  b
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  g
  b
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  d
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  g
density functional LSDA 0.0 a
26.0 b
29.9 c
-72.1 d
70.4 e
33.9 f
76.3 g 		0.0 a
36.3 b
37.5 c
19.9 d
98.9 e
91.9 f
106.1 g 		0.0 a
36.3 b
37.5 c
19.9 d
98.9 e
91.9 f
106.1 g 		0.0 a
40.3 b
38.9 c
37.9 d
105.4 e
92.4 f
111.0 g 		0.0 a
35.7 b
34.5 c
25.6 d
101.1 e
84.3 f
105.8 g 		0.0 a
36.6 b
35.0 c
27.2 d
101.0 e
74.3 f
105.4 g 		0.0 a
35.0 b
35.7 c
30.0 d
102.4 e
68.6 f
104.5 g 		0.0 a
34.4 b
33.5 c
34.3 d
106.6 e
89.7 f
108.9 g 		0.0 a
36.0 b
35.0 c
36.3 d
104.2 e
75.5 f
106.4 g 		0.0 a
35.2 b
34.9 c
23.8 d
95.5 e
72.5 f
101.1 g 		  0.0 a
36.8 b
34.4 c
27.9 d
101.1 e
72.2 f
104.1 g 		0.0 a
35.2 b
35.2 c
31.7 d
96.6 e
71.5 f
99.5 g 		0.0 a
33.9 b
34.4 c
24.4 d
99.5 e
59.8 f
102.4 g 		  0.0 a
35.2 b
35.2 c
31.7 d
96.6 e
71.5 f
99.5 g
BLYP
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
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  d
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  f
  g
  b
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  d
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  b
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  d
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  b
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  b
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  d
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  f
  g
  b
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  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
  d
  f
  b
  c
  d
  e
  f
  g 		 
  d
  f
B1B95
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
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  d
  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
B3LYP
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  f
  g
B3LYPultrafine        
  b
  c
  d
  e
  f
  g 		                     
B3PW91
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
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  d
  e
  f
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  b
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  g
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  f
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  b
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  d
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  g
  b
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  d
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  f
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  b
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  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
mPW1PW91
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
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  d
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  f
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  b
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  d
  e
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  g
  b
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  f
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  b
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  e
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  g
  b
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  d
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  f
  g
  b
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  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g 		 
  b
  c
  d
  e
  f
  g
PBEPBE
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC		  
  b
  c
  d
  e
  f
  g
PBEPBEultrafine        
NC
NC
NC
NC
NC
NC		                      
Moller Plesset perturbation MP2FC
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
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  d
  e
  f
  g 		 
  b
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  d
  e
  f
  g
  b
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  e
  f
  g
  b
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  d
  e
  f
  b
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  d
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  f
  g
  b
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  d
  e
  f
  g 		 
  b
  c
  d
  f
  g
  d
  f
  d
  f 		 
  d
  f
MP2FU  
  d
  f
  d
  f
  d
  f
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  b
  c
  d
  e
  f
  g 		   
  d
  f
  d
  f 		   
  d
  f
MP3        
  b
  c
  d
  e
  f
  g 		                     
MP4  
NC		    
  f 		                     
Configuration interaction CID  
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g 		   
NC
NC		                
CISD  
NC
NC
NC
NC
NC
NC
  b
  c
  d
  e
  f
  g 		   
NC
NC		                
Quadratic configuration interaction QCISD  
  b
  c
  d
  f
  g
  d
  f
  d
  f
  d
  f
  b
  d
  f
NC
NC
NC
  f
  b
  d
  f 		             
QCISD(T)        
NC		                      
Coupled Cluster CCD  
  d
  f
  d
  f
  d
  f
  b
  c
  d
  f
  g
  d
  f
NC
NC
  f 		               
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
density functional B1B95
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC
NC		        
B3LYP
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
Moller Plesset perturbation MP2FC
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
  b
  c
  d
  e
  f
  g
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*
  f
  b
  c
  d
  e
  f
  g
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC
MP2FC// B3LYP/6-31G*  
NC
NC
NC
NC
NC
NC		      
MP2FC// MP2FC/6-31G*
NC
NC
NC
NC		  
  b
  c
  d
  e
  f
  g 		 
MP4// HF/6-31G*  
NC
NC
NC
NC
NC
NC		      
MP4// MP2/6-31G*
NC
NC		        
Coupled Cluster CCSD// HF/6-31G*  
NC
NC
NC
NC
NC
NC		      
CCSD(T)// HF/6-31G*  
  b
  c
  d
  e
  f
  g 		     
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC		  
NC
NC
CCSD// MP2FC/6-31G*
NC
NC		        
CCSD(T)// MP2FC/6-31G*
  d
  e 		       
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.