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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 C4H8O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CHOCH(CH3)CH3 78842 Propanal, 2-methyl-   sketch of Propanal, 2-methyl-
b CH3COCH2CH3 78933 2-Butanone 0.0 sketch of 2-Butanone
c C2H3OC2H5 109922 Ethene, ethoxy-   sketch of Ethene, ethoxy-
d C4H8O 109999 Furan, tetrahydro- 60.7 sketch of Furan, tetrahydro-
e CH2C(CH3)OCH3 116110 1-Propene, 2-methoxy-   sketch of 1-Propene, 2-methoxy-
f CHOCH2CH2CH3 123728 Butanal 31.4 sketch of Butanal
g C4H8O 2919235 Cyclobutanol   sketch of Cyclobutanol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
0.0 b
113.4 g
G2MP2
0.0 b
108.4 g
G3B3 NC
NC
NC
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 25.4 a
0.0 b
94.1 c
93.8 e
26.8 f
30.4 g 		33.0 a
0.0 b
92.5 c
92.1 e
34.1 f
113.6 g 		33.0 a
0.0 b
92.5 c
92.1 e
34.1 f
113.6 g 		36.9 a
0.0 b
105.2 c
107.3 e
36.2 f
118.1 g 		33.1 a
0.0 b
120.0 c
124.3 e
31.2 f
133.4 g 		33.8 a
0.0 b
118.7 c
123.4 e
31.7 f
121.6 g 		31.8 a
0.0 b
112.9 c
119.0 e
31.7 f
118.5 g 		31.5 a
0.0 b
117.7 c
123.5 e
30.0 f
137.7 g 		32.9 a
0.0 b
115.1 c
121.1 e
31.0 f
123.1 g 		33.6 a
0.0 b
116.1 c
120.5 e
31.7 f
124.5 g 		31.7 a
0.0 b
108.3 c
115.1 e
31.7 f
123.1 g 		29.8 a
0.0 b
109.7 c
116.7 e
30.5 f
119.7 g 		34.4 a
0.0 b
118.4 c
124.2 e
30.9 f
127.0 g 		32.3 a
0.0 b
108.1 c
115.0 e
31.1 f
123.3 g 		31.5 a
0.0 b
114.4 c
121.4 e
30.8 f
115.8 g 		31.7 a
0.0 b
106.9 c
114.2 e
31.3 f
121.6 g 		32.3 a
0.0 b
108.1 c
115.0 e
31.1 f
123.3 g 		31.8 a
0.0 b
106.9 c
74.0 d
31.3 f
121.7 g
density functional BLYP 26.0 a
0.0 b
74.7 c
76.5 e
28.5 f
83.3 g 		34.5 a
0.0 b
95.6 c
98.1 e
33.8 f
134.6 g 		34.5 a
0.0 b
95.6 c
98.1 e
33.8 f
134.6 g 		35.6 a
0.0 b
100.7 c
103.7 e
34.4 f
137.6 g 		NC
NC
NC
NC
NC		 33.4 a
0.0 b
101.9 c
106.6 e
31.4 f
126.4 g 		31.3 a
0.0 b
99.9 c
106.8 e
31.6 f
120.0 g 		32.3 a
0.0 b
103.6 c
110.6 e
30.6 f
140.9 g 		33.4 a
0.0 b
101.2 c
108.7 e
31.7 f
127.8 g 		32.5 a
0.0 b
98.1 c
102.0 e
31.3 f
125.6 g 		    33.7 a
0.0 b
100.0 c
106.4 e
30.7 f
123.9 g 		32.4 a
0.0 b
95.3 c
31.5 f
124.9 g 		30.0 a
0.0 b
98.2 c
105.3 e
29.8 f
109.3 g 		  32.4 a
0.0 b
95.3 c
31.5 f
124.9 g 		 
B1B95 25.6 a
0.0 b
87.7 c
88.0 e
28.2 f
51.0 g 		34.6 a
0.0 b
105.0 c
102.9 e
35.5 f
106.3 g 		34.6 a
0.0 b
105.0 c
102.9 e
35.5 f
106.3 g 		37.1 a
0.0 b
109.9 c
110.4 e
36.1 f
107.3 g 		33.2 a
0.0 b
111.8 c
114.0 e
32.1 f
106.3 g 		34.1 a
0.0 b
110.5 c
113.3 e
32.7 f
97.0 g 		32.3 a
0.0 b
108.2 c
112.6 e
32.7 f
92.1 g 		60.0 a
0.0 b
139.8 c
143.8 e
58.8 f
139.8 g 		33.9 a
0.0 b
109.8 c
114.2 e
32.6 f
98.1 g 		33.7 a
0.0 b
106.6 c
108.3 e
32.8 f
95.8 g 		    34.8 a
0.0 b
109.9 c
113.7 e
32.3 f
97.0 g 		32.7 a
0.0 b
103.2 c
106.8 e
32.2 f
93.0 g 		31.7 a
0.0 b
107.9 c
111.8 e
31.7 f
83.3 g 		  32.7 a
0.0 b
103.2 c
106.8 e
32.2 f
93.0 g 		 
B3LYP 25.7 a
0.0 b
81.3 c
82.3 e
28.1 f
65.8 g 		34.9 a
0.0 b
98.9 c
99.8 e
34.7 f
123.9 g 		34.9 a
0.0 b
98.9 c
99.8 e
34.7 f
123.9 g 		36.9 a
0.0 b
104.8 c
106.8 e
35.7 f
126.0 g 		33.5 a
0.0 b
107.5 c
110.8 e
31.9 f
126.9 g 		34.3 a
0.0 b
106.7 c
110.6 e
32.4 f
116.7 g 		32.2 a
0.0 b
103.9 c
109.8 e
32.4 f
111.1 g 		32.6 a
0.0 b
107.7 c
113.6 e
31.0 f
131.9 g 		33.9 a
0.0 b
105.3 c
111.6 e
32.2 f
118.3 g 		NC
NC
NC
NC
NC		 32.0 a
0.0 b
99.1 c
104.9 e
32.6 f
113.8 g 		31.1 a
0.0 b
102.4 c
109.1 e
31.3 f
114.9 g 		34.6 a
0.0 b
105.3 c
110.7 e
31.6 f
115.8 g 		33.1 a
0.0 b
99.1 c
32.2 f
116.0 g 		31.2 a
0.0 b
102.6 c
108.8 e
30.8 f
102.7 g 		NC
NC
NC
NC
NC		 33.1 a
0.0 b
99.1 c
32.2 f
116.0 g 		 
B3LYPultrafine         33.4 a
0.0 b
107.7 c
110.8 e
31.8 f
126.9 g 		                32.9 a
0.0 b
116.0 g 		  NC
NC
NC
NC
NC		    
B3PW91 26.0 a
0.0 b
89.3 c
90.8 e
28.2 f
59.2 g 		34.4 a
0.0 b
107.3 c
106.9 e
35.4 f
108.6 g 		34.4 a
0.0 b
107.3 c
106.9 e
35.4 f
108.6 g 		37.8 a
0.0 b
111.8 c
113.3 e
36.5 f
112.1 g 		34.0 a
0.0 b
113.4 c
116.2 e
32.5 f
111.9 g 		34.9 a
0.0 b
112.5 c
115.9 e
33.1 f
101.4 g 		32.8 a
0.0 b
110.0 c
114.7 e
33.0 f
96.1 g 		32.6 a
0.0 b
113.7 c
118.4 e
31.1 f
116.2 g 		34.1 a
0.0 b
111.3 c
116.3 e
32.5 f
102.2 g 		34.2 a
0.0 b
108.7 c
111.2 e
32.8 f
101.1 g 		    35.2 a
0.0 b
111.7 c
116.2 e
32.2 f
101.5 g 		33.8 a
0.0 b
105.0 c
109.8 e
32.7 f
99.6 g 		31.9 a
0.0 b
108.9 c
113.7 e
31.5 f
89.0 g 		  33.8 a
0.0 b
105.0 c
109.8 e
32.7 f
99.6 g 		 
mPW1PW91 25.8 a
0.0 b
91.2 c
91.9 e
28.2 f
52.7 g 		34.4 a
0.0 b
108.2 c
106.9 e
35.6 f
103.5 g 		34.6 a
0.0 b
108.2 c
107.0 e
35.6 f
108.5 g 		37.8 a
0.0 b
113.3 c
114.1 e
36.9 f
107.5 g 		34.0 a
0.0 b
115.0 c
117.1 e
32.6 f
107.7 g 		35.0 a
0.0 b
114.1 c
116.7 e
33.2 f
97.0 g 		32.8 a
0.0 b
111.3 c
115.4 e
33.2 f
91.9 g 		32.5 a
0.0 b
115.0 c
119.1 e
31.2 f
112.2 g 		34.0 a
0.0 b
112.6 c
117.1 e
32.6 f
98.1 g 		34.2 a
0.0 b
110.2 c
112.2 e
33.1 f
97.0 g 		    35.2 a
0.0 b
113.2 c
117.1 e
32.4 f
97.7 g 		28.8 a
0.0 b
101.5 c
105.9 e
28.1 f
95.4 g 		31.9 a
0.0 b
110.4 c
114.8 e
31.7 f
85.4 g 		  28.8 a
0.0 b
101.5 c
105.9 e
28.1 f
95.4 g 		 
M06-2X     32.9 a
0.0 b
99.1 c
92.6 e
36.7 f
100.2 g 		  NC
NC
NC
NC
NC		                          
PBEPBE 26.0 a
0.0 b
84.2 c
84.3 e
28.7 f
70.5 g 		34.2 a
0.0 b
106.7 c
106.2 e
35.0 f
113.3 g 		NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC		 32.1 a
0.0 b
108.7 c
113.0 e
32.7 f
98.2 g 		32.3 a
0.0 b
112.1 c
116.5 e
31.2 f
118.3 g 		33.8 a
0.0 b
109.7 c
114.4 e
32.5 f
104.5 g 		NC
NC
NC
NC
NC		     NC
NC
NC
NC
NC		 32.8 a
0.0 b
103.3 c
107.6 e
32.5 f
109.5 g 		NC
NC
NC
NC
NC		   32.8 a
0.0 b
103.3 c
107.6 e
32.5 f
109.5 g 		 
PBEPBEultrafine         33.2 a
0.0 b
111.4 c
113.2 e
32.0 f
114.5 g 		                         
PBE1PBE         NC
NC
NC
NC
NC		                          
HSEh1PBE   NC
NC
NC
NC
NC		     NC
NC
NC
NC
NC		   NC
NC
NC
NC
NC		             NC
NC
NC
NC
NC		        
TPSSh         32.7 a
0.0 b
106.3 c
108.8 e
31.8 f
116.3 g 		  NC
NC
NC
NC
NC		     32.4 a
0.0 b
101.6 c
103.7 e
31.5 f
105.7 g 		      NC
NC
NC
NC
NC		        
wB97X-D     NC
NC
NC
NC
NC		   NC
NC
NC
NC
NC		   NC
NC
NC
NC
NC		   NC
NC
NC
NC
NC		     NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC		   32.0 a
0.0 b
112.0 c
114.3 e
33.4 f
97.8 g 		   
B97D3   NC
NC
NC
NC
NC		     NC
NC
NC
NC		   NC
NC
NC
NC		   NC
NC
NC
NC		   NC
NC
NC
NC		 28.5 a
0.0 b
108.1 c
81.5 d
110.9 e
31.0 f
117.8 g 		  NC
NC
NC
NC		   29.1 a
0.0 b
103.8 c
105.9 e
31.6 f
114.6 g 		   
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 20.7 a
0.0 b
125.4 c
125.3 e
25.0 f
108.5 g 		27.8 a
0.0 b
118.2 c
116.1 e
32.0 f
138.5 g 		27.8 a
0.0 b
118.2 c
116.1 e
32.0 f
138.5 g 		30.4 a
0.0 b
127.4 c
125.6 e
34.0 f
137.0 g 		28.5 a
0.0 b
126.0 c
126.8 e
31.2 f
117.7 g 		27.9 a
0.0 b
124.9 c
125.9 e
30.4 f
107.4 g 		  NC
NC
NC
NC
NC		 25.2 a
0.0 b
125.5 c
127.0 e
28.9 f
98.8 g 		27.9 a
0.0 b
121.2 c
120.1 e
31.9 f
107.3 g 		  21.9 a
0.0 b
116.9 c
118.2 e
28.3 f
98.5 g 		26.8 a
0.0 b
127.5 c
28.6 f
106.7 g
0.0 b
113.3 c
30.8 f
94.5 g
0.0 b
91.9 g 		 
0.0 b
94.1 g 		 
MP2=FULL  
0.0 b
138.3 g
0.0 b
138.3 g
0.0 b
136.9 g 		28.4 a
0.0 b
126.0 c
126.6 e
31.4 f
117.5 g 		27.9 a
0.0 b
125.0 c
125.7 e
30.7 f
107.3 g 		25.9 a
0.0 b
119.1 c
119.7 e
31.6 f
101.1 g 		26.0 a
0.0 b
130.0 e
30.2 f
118.6 g 		25.2 a
0.0 b
126.0 c
127.2 e
29.1 f
98.0 g 		     
0.0 b
106.9 g
0.0 b
30.7 f
93.0 g 		   
0.0 b
93.0 g 		 
MP3         30.5 a
0.0 b
116.3 c
118.2 e
30.8 f
110.1 g 		                         
MP3=FULL         30.5 a
0.0 b
116.3 c
118.0 e
31.0 f
110.0 g 		  NC
NC
NC
NC		                      
B2PLYP         31.7 a
0.0 b
115.6 c
118.2 e
31.8 f
126.2 g 		                NC
NC
NC
NC
NC		        
B2PLYP=FULLultrafine         NC
NC
NC
NC		                          
Configuration interaction CID         31.7 a
0.0 b
120.3 c
122.8 e
31.7 f
116.3 g 		                         
CISD         31.7 a
0.0 b
120.5 c
123.2 e
31.7 f
117.9 g 		                         
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   27.4 a
0.0 b
103.1 c
30.1 f
129.0 g
0.0 b
129.0 g
0.0 b
129.0 g
0.0 b
120.7 g 		28.8 a
0.0 b
117.7 g 		NC
NC
0.0 b
123.4 g 		26.6 a
0.0 b
112.0 g 		                 
Coupled Cluster CCD  
0.0 b
121.8 g
0.0 b
121.8 g
0.0 b
120.1 g 		29.6 a
0.0 b
116.9 c
30.1 f
113.4 g
0.0 b
103.7 g 		 
0.0 b
116.2 g 		                   
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 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 33.1 a
0.0 b
110.3 c
92.9 e
36.0 f
99.0 g 		28.8 a
0.0 b
126.9 c
129.7 e
31.0 f
119.5 g 		32.5 a
0.0 b
101.3 c
87.3 e
34.3 f
97.6 g 		28.9 a
0.0 b
115.8 c
121.7 e
29.8 f
123.0 g 		34.8 a
0.0 b
101.2 c
103.6 e
37.1 f
102.5 g 		34.7 a
0.0 b
101.6 c
103.9 e
37.1 f
102.1 g 		    31.8 a
0.0 b
108.0 c
115.0 e
31.1 f
122.4 g
density functional B1B95 35.0 a
0.0 b
112.3 c
109.9 e
36.7 f
79.8 g 		NC
NC
NC
NC
NC		              
B3LYP 34.0 a
0.0 b
107.9 c
107.9 e
37.5 f
100.7 g 		29.8 a
0.0 b
114.8 c
115.7 e
33.1 f
109.8 g 		32.2 a
0.0 b
96.6 c
100.8 e
33.8 f
102.0 g 		29.1 a
0.0 b
103.7 c
109.0 e
30.5 f
114.0 g 		35.9 a
0.0 b
99.9 c
100.9 e
38.5 f
105.0 g 		35.8 a
0.0 b
100.0 c
101.1 e
38.5 f
105.6 g 		    32.3 a
0.0 b
99.7 c
105.7 e
32.1 f
114.2 g
PBEPBE                 NC
NC
NC
NC
NC
Moller Plesset perturbation MP2 26.2 a
0.0 b
128.1 c
125.0 e
33.7 f
114.4 g 		24.8 a
0.0 b
135.2 c
133.8 e
32.0 f
103.9 g 		22.9 a
0.0 b
117.4 c
115.6 e
30.8 f
111.4 g 		22.3 a
0.0 b
122.6 c
123.1 e
29.8 f
104.3 g 		24.7 a
0.0 b
118.1 c
116.1 e
33.1 f
117.7 g 		24.6 a
0.0 b
118.5 c
116.4 e
33.2 f
117.6 g 		    NC
NC
NC
NC
NC
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
123.3 g 		-1946.1 a
0.0 b
-1844.5 c
-1944.8 f
125.6 g 		NC
NC
NC		     NC
NC
NC
MP2FC// B3LYP/6-31G*   NC
NC
NC
NC		        
MP2FC// MP2FC/6-31G*       NC
NC
NC
NC		 NC
NC
NC
NC		  
MP4// HF/6-31G*   NC
NC
NC
NC		        
Coupled Cluster CCSD// HF/6-31G*   NC
NC
NC
NC		        
CCSD(T)// HF/6-31G*   -2117.0 a
0.0 b
-2021.9 c
-2116.8 f
-2033.3 g 		       
CCSD// MP2FC/6-31G*         NC
NC
NC
NC		  
CCSD(T)// MP2FC/6-31G*         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.