return to home page

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

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

Isomers of C4H8O

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
75.6 d
113.4 g
G2MP2
0.0 b
74.5 d
108.4 g
G2
0.0 b
75.5 d
109.2 g
G3 28.2 a
0.0 b
107.7 c
74.7 d
108.4 e
33.6 f
107.9 g
G3B3 NC
NC
NC
NC
NC
NC
G3MP2 27.8 a
0.0 b
106.5 c
75.4 d
107.5 e
32.8 f
107.2 g
CBS-Q 29.9 a
0.0 b
110.0 c
76.0 d
110.3 e
33.8 f
109.9 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 25.4 a
0.0 b
94.1 c
-78.1 d
93.8 e
26.8 f
30.4 g 		33.0 a
0.0 b
92.5 c
38.8 d
92.1 e
34.1 f
113.6 g 		33.0 a
0.0 b
92.5 c
38.8 d
92.1 e
34.1 f
113.6 g 		36.9 a
0.0 b
105.2 c
64.9 d
107.3 e
36.2 f
118.1 g 		33.1 a
0.0 b
120.1 c
70.3 d
124.3 e
31.2 f
133.4 g 		33.8 a
0.0 b
118.7 c
71.8 d
123.4 e
31.7 f
121.6 g 		31.8 a
0.0 b
112.9 c
72.2 d
119.0 e
31.7 f
118.5 g 		31.5 a
0.0 b
117.7 c
75.1 d
123.5 e
30.0 f
137.7 g 		32.9 a
0.0 b
115.1 c
76.2 d
121.1 e
31.0 f
123.1 g 		33.6 a
0.0 b
116.1 c
73.1 d
120.5 e
31.7 f
124.5 g 		31.7 a
0.0 b
108.3 c
74.9 d
115.1 e
31.7 f
123.1 g 		30.2 a
0.0 b
110.0 c
72.7 d
117.1 e
30.8 f
119.4 g 		34.4 a
0.0 b
118.4 c
78.1 d
124.2 e
30.9 f
127.0 g 		32.3 a
0.0 b
108.1 c
74.6 d
115.0 e
31.1 f
123.3 g 		31.5 a
0.0 b
114.4 c
72.1 d
121.4 e
30.8 f
115.8 g 		31.7 a
0.0 b
106.9 c
73.8 d
114.2 e
31.3 f
121.6 g 		32.3 a
0.0 b
108.1 c
74.6 d
115.0 e
31.1 f
123.3 g
density functional LSDA 27.0 a
0.0 b
76.9 c
-66.8 d
71.7 e
30.9 f
38.5 g 		37.0 a
0.0 b
106.4 c
24.2 d
99.5 e
38.5 f
95.7 g 		37.0 a
0.0 b
106.4 c
24.2 d
99.5 e
38.5 f
95.7 g 		41.1 a
0.0 b
111.5 c
42.5 d
106.4 e
40.1 f
96.4 g 		36.4 a
0.0 b
106.3 c
30.2 d
102.1 e
35.7 f
88.4 g 		37.4 a
0.0 b
105.8 c
31.9 d
102.1 e
36.2 f
78.5 g 		35.7 a
0.0 b
104.7 c
34.6 d
103.3 e
36.8 f
72.6 g 		35.0 a
0.0 b
109.0 c
38.7 d
107.6 e
34.5 f
93.6 g 		36.5 a
0.0 b
106.6 c
40.9 d
105.1 e
36.0 f
79.5 g 		36.1 a
0.0 b
101.5 c
28.6 d
96.7 e
36.2 f
76.7 g 		    37.4 a
0.0 b
104.2 c
32.6 d
102.0 e
35.5 f
76.2 g 		35.9 a
0.0 b
99.7 c
36.3 d
97.6 e
36.3 f
75.5 g 		34.5 a
0.0 b
102.6 c
28.9 d
100.6 e
35.4 f
63.8 g 		  35.9 a
0.0 b
99.7 c
36.3 d
97.6 e
36.3 f
75.5 g
SVWN   38.0 a
0.0 b
107.4 c
25.2 d
100.4 e
39.5 f
96.6 g 		    36.9 a
0.0 b
106.7 c
30.7 d
102.6 e
36.2 f
88.9 g 		  36.3 a
0.0 b
105.3 c
35.2 d
103.9 e
37.3 f
73.2 g 		                   
BLYP 25.9 a
0.0 b
74.7 c
-25.4 d
76.5 e
28.5 f
83.3 g 		34.5 a
0.0 b
95.6 c
61.5 d
98.1 e
33.8 f
134.6 g 		34.5 a
0.0 b
95.6 c
61.5 d
98.1 e
33.8 f
134.6 g 		35.6 a
0.0 b
100.7 c
79.9 d
103.7 e
34.4 f
137.6 g 		33.0 a
0.0 b
103.0 c
76.7 d
107.0 e
31.4 f
136.6 g 		33.4 a
0.0 b
101.9 c
77.3 d
106.6 e
31.4 f
126.4 g 		31.3 a
0.0 b
99.9 c
80.2 d
106.8 e
31.6 f
119.9 g 		32.3 a
0.0 b
103.6 c
85.1 d
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
75.6 d
102.0 e
31.3 f
125.5 g 		    33.7 a
0.0 b
100.0 c
78.1 d
106.4 e
30.7 f
123.9 g 		32.4 a
0.0 b
95.3 c
83.8 d
102.5 e
31.5 f
124.9 g 		30.0 a
0.0 b
98.1 c
73.9 d
105.3 e
29.8 f
109.3 g 		  32.4 a
0.0 b
95.3 c
83.8 d
102.5 e
31.5 f
124.9 g
B1B95 25.6 a
0.0 b
87.7 c
-45.3 d
88.0 e
28.2 f
51.0 g 		34.6 a
0.0 b
105.0 c
38.6 d
102.9 e
35.5 f
106.3 g 		34.6 a
0.0 b
105.0 c
38.6 d
102.9 e
35.5 f
106.3 g 		37.1 a
0.0 b
109.9 c
59.3 d
110.4 e
36.1 f
107.3 g 		33.2 a
0.0 b
111.8 c
53.4 d
114.0 e
32.1 f
106.3 g 		34.1 a
0.0 b
110.4 c
56.4 d
113.3 e
32.7 f
97.0 g 		32.3 a
0.0 b
108.2 c
58.0 d
112.6 e
32.7 f
92.1 g 		60.0 a
0.0 b
139.8 c
88.9 d
143.8 e
58.8 f
139.8 g 		33.9 a
0.0 b
109.8 c
63.1 d
114.2 e
32.6 f
98.1 g 		33.7 a
0.0 b
106.6 c
53.9 d
108.3 e
32.7 f
95.8 g 		    34.8 a
0.0 b
109.9 c
58.5 d
113.7 e
32.3 f
97.0 g 		32.7 a
0.0 b
103.2 c
56.5 d
106.8 e
32.2 f
93.0 g 		31.7 a
0.0 b
107.9 c
52.2 d
111.8 e
31.7 f
83.3 g 		  32.7 a
0.0 b
103.2 c
56.5 d
106.8 e
32.2 f
93.0 g
B3LYP 25.7 a
0.0 b
81.3 c
-42.5 d
82.3 e
28.1 f
65.8 g 		34.9 a
0.0 b
98.8 c
50.9 d
99.8 e
34.7 f
123.9 g 		34.9 a
0.0 b
98.9 c
50.9 d
99.8 e
34.7 f
123.9 g 		36.9 a
0.0 b
104.8 c
70.3 d
106.8 e
35.7 f
126.0 g 		33.5 a
0.0 b
107.5 c
66.8 d
110.8 e
31.9 f
126.9 g 		34.3 a
0.0 b
106.7 c
68.1 d
110.6 e
32.4 f
116.7 g 		32.2 a
0.0 b
103.9 c
70.4 d
109.8 e
32.4 f
111.1 g 		32.6 a
0.0 b
107.7 c
74.8 d
113.5 e
31.0 f
131.9 g 		33.9 a
0.0 b
105.3 c
76.4 d
111.6 e
32.2 f
118.3 g 		NC
NC
NC
NC
NC
NC		 32.0 a
0.0 b
99.1 c
73.0 d
104.9 e
32.6 f
113.8 g 		31.8 a
0.0 b
103.1 c
75.5 d
109.8 e
31.9 f
115.3 g 		34.6 a
0.0 b
105.2 c
69.8 d
110.7 e
31.6 f
115.8 g 		33.1 a
0.0 b
99.1 c
73.8 d
32.2 f
116.0 g 		31.2 a
0.0 b
102.6 c
65.8 d
108.8 e
30.8 f
102.7 g 		  33.1 a
0.0 b
99.1 c
73.8 d
32.2 f
116.0 g
B3LYPultrafine         33.4 a
0.0 b
107.7 c
66.8 d
110.8 e
31.8 f
126.9 g 		 
NC
NC		                    
B3PW91 25.9 a
0.0 b
89.3 c
-44.9 d
90.8 e
28.2 f
59.2 g 		34.4 a
0.0 b
107.3 c
41.7 d
106.9 e
35.4 f
108.6 g 		34.4 a
0.0 b
107.3 c
41.7 d
106.9 e
35.4 f
108.6 g 		37.8 a
0.0 b
111.8 c
61.8 d
113.3 e
36.5 f
112.1 g 		34.0 a
0.0 b
113.4 c
57.1 d
116.2 e
32.5 f
111.9 g 		34.9 a
0.0 b
112.5 c
58.6 d
115.9 e
33.1 f
101.4 g 		32.8 a
0.0 b
110.0 c
59.4 d
114.7 e
33.0 f
96.1 g 		32.6 a
0.0 b
113.7 c
63.0 d
118.4 e
31.1 f
116.2 g 		34.1 a
0.0 b
111.3 c
64.9 d
116.3 e
32.5 f
102.2 g 		34.2 a
0.0 b
108.7 c
57.0 d
111.2 e
32.8 f
101.1 g 		    35.2 a
0.0 b
111.7 c
60.2 d
116.2 e
32.2 f
101.5 g 		33.8 a
0.0 b
105.0 c
61.3 d
109.8 e
32.7 f
99.6 g 		31.9 a
0.0 b
108.9 c
55.2 d
113.7 e
31.5 f
89.0 g 		  33.8 a
0.0 b
105.0 c
61.3 d
109.8 e
32.7 f
99.6 g
mPW1PW91 25.8 a
0.0 b
91.2 c
-51.5 d
91.9 e
28.2 f
52.7 g 		34.4 a
0.0 b
108.2 c
35.9 d
106.9 e
35.6 f
103.5 g 		34.5 a
0.0 b
108.2 c
35.6 d
107.0 e
35.5 f
108.3 g 		37.8 a
0.0 b
113.3 c
56.7 d
114.1 e
36.8 f
107.2 g 		34.0 a
0.0 b
115.0 c
52.5 d
117.1 e
32.6 f
107.7 g 		35.0 a
0.0 b
114.1 c
54.1 d
116.7 e
33.2 f
97.0 g 		32.8 a
0.0 b
111.3 c
55.1 d
115.4 e
33.2 f
91.9 g 		32.5 a
0.0 b
115.0 c
58.3 d
119.1 e
31.2 f
112.2 g 		34.0 a
0.0 b
112.6 c
60.4 d
117.1 e
32.6 f
98.1 g 		34.2 a
0.0 b
110.2 c
52.8 d
112.2 e
33.1 f
97.0 g 		    35.2 a
0.0 b
113.2 c
56.1 d
117.1 e
32.4 f
97.7 g 		28.8 a
0.0 b
101.5 c
56.8 d
105.9 e
28.1 f
95.4 g 		31.9 a
0.0 b
110.4 c
51.3 d
114.8 e
31.7 f
85.4 g 		  28.8 a
0.0 b
101.5 c
56.8 d
105.9 e
28.1 f
95.4 g
M06-2X         34.2 a
0.0 b
109.5 c
53.5 d
108.8 e
35.0 f
111.2 g 		                       
PBEPBE 26.0 a
0.0 b
84.2 c
-34.7 d
84.3 e
28.7 f
70.5 g 		34.2 a
0.0 b
106.7 c
45.6 d
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
NC
NC
NC
NC		 32.1 a
0.0 b
108.7 c
64.1 d
113.0 e
32.7 f
98.2 g 		32.3 a
0.0 b
112.1 c
67.1 d
116.5 e
31.2 f
118.3 g 		33.8 a
0.0 b
109.7 c
69.0 d
114.4 e
32.5 f
104.5 g 		NC
NC
NC
NC
NC
NC		 31.7 a
0.0 b
103.5 c
64.2 d
107.5 e
32.7 f
98.1 g 		  NC
NC
NC
NC
NC
NC		 32.8 a
0.0 b
103.3 c
64.8 d
107.6 e
32.5 f
109.5 g 		NC
NC
NC
NC
NC
NC		   32.8 a
0.0 b
103.3 c
64.8 d
107.6 e
32.5 f
109.5 g
PBEPBEultrafine         NC
NC
NC
NC
NC
NC		                        
HSEh1PBE         34.3 a
0.0 b
116.1 c
53.5 d
117.6 e
33.1 f
108.4 g 		                       
Moller Plesset perturbation MP2FC 20.7 a
0.0 b
125.4 c
2.2 d
125.3 e
25.0 f
108.5 g 		27.8 a
0.0 b
118.2 c
69.6 d
116.1 e
32.0 f
138.5 g 		27.8 a
0.0 b
118.2 c
69.6 d
116.1 e
32.0 f
138.5 g 		30.4 a
0.0 b
127.3 c
89.2 d
125.6 e
34.0 f
137.0 g 		28.4 a
0.0 b
126.0 c
65.6 d
126.8 e
31.2 f
117.7 g 		27.9 a
0.0 b
124.9 c
64.9 d
125.9 e
30.4 f
107.4 g 		25.8 a
0.0 b
119.2 c
64.4 d
120.0 e
31.3 f
101.2 g 		26.0 a
0.0 b
71.3 d
129.8 e
30.0 f
119.4 g 		25.2 a
0.0 b
125.5 c
68.6 d
127.0 e
28.9 f
98.8 g 		27.9 a
0.0 b
121.2 c
59.0 d
120.0 e
31.9 f
107.3 g 		  22.6 a
0.0 b
117.6 c
65.6 d
118.9 e
29.0 f
98.8 g 		26.8 a
0.0 b
127.5 c
71.8 d
28.6 f
106.7 g
0.0 b
112.9 c
59.8 d
94.1 g
0.0 b
61.5 d
91.9 g 		 
0.0 b
59.8 d
94.1 g
MP2FU  
0.0 b
69.4 d
138.3 g
0.0 b
69.4 d
138.3 g
0.0 b
89.0 d
136.9 g 		28.4 a
0.0 b
126.0 c
65.1 d
126.6 e
31.4 f
117.5 g 		27.9 a
0.0 b
125.0 c
64.4 d
125.7 e
30.7 f
107.3 g 		25.9 a
0.0 b
119.1 c
63.8 d
119.7 e
31.6 f
101.1 g 		26.0 a
0.0 b
70.9 d
130.0 e
30.2 f
118.6 g 		25.2 a
0.0 b
126.0 c
68.0 d
127.2 e
29.1 f
98.0 g 		     
0.0 b
71.7 d
106.9 g
0.0 b
58.8 d
93.0 g 		   
0.0 b
58.8 d
93.0 g
MP3         30.5 a
0.0 b
116.3 c
58.2 d
118.2 e
30.8 f
110.1 g 		                       
B2PLYP         31.7 a
0.0 b
115.6 c
67.6 d
118.2 e
31.8 f
126.2 g 		  30.4 a
0.0 b
111.1 c
69.8 d
115.3 e
32.7 f
110.2 g 		                   
Configuration interaction CID  
NC
NC
NC
NC
NC
NC		 31.7 a
0.0 b
120.3 c
59.2 d
122.8 e
31.7 f
116.3 g 		   
NC
NC		                  
CISD  
NC
NC
NC
NC
NC
NC		 31.7 a
0.0 b
120.5 c
60.2 d
123.2 e
31.7 f
117.9 g 		   
NC
NC		                  
Quadratic configuration interaction QCISD   27.4 a
0.0 b
103.1 c
59.6 d
30.1 f
129.0 g
0.0 b
59.6 d
129.0 g
0.0 b
80.2 d
129.0 g
0.0 b
66.5 d
120.7 g 		28.8 a
0.0 b
65.2 d
117.7 g 		NC
NC
NC
0.0 b
123.4 g 		26.6 a
0.0 b
68.9 d
112.0 g 		               
Coupled Cluster CCD  
0.0 b
54.1 d
121.8 g
0.0 b
54.1 d
121.8 g
0.0 b
73.5 d
120.1 g 		29.6 a
0.0 b
116.9 c
60.9 d
30.1 f
113.4 g
0.0 b
59.3 d
103.7 g
NC
NC
0.0 b
116.2 g 		                 
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 33.1 a
0.0 b
110.3 c
50.3 d
92.9 e
36.0 f
99.0 g 		28.8 a
0.0 b
126.9 c
57.8 d
129.7 e
31.0 f
119.5 g 		32.5 a
0.0 b
101.3 c
50.7 d
87.3 e
34.3 f
97.6 g 		28.9 a
0.0 b
115.8 c
64.2 d
121.7 e
29.8 f
123.0 g 		34.8 a
0.0 b
101.2 c
55.1 d
103.6 e
37.1 f
102.5 g 		34.7 a
0.0 b
101.6 c
55.0 d
103.9 e
37.1 f
102.1 g
density functional B1B95 35.0 a
0.0 b
112.3 c
40.1 d
109.9 e
36.7 f
79.8 g 		NC
NC
NC
NC
NC
NC		        
B3LYP 34.0 a
0.0 b
107.9 c
52.6 d
107.9 e
37.5 f
100.7 g 		29.8 a
0.0 b
114.8 c
54.3 d
115.7 e
33.1 f
109.8 g 		32.2 a
0.0 b
96.6 c
54.2 d
100.8 e
33.8 f
102.0 g 		29.1 a
0.0 b
103.7 c
60.7 d
109.0 e
30.5 f
114.0 g 		35.9 a
0.0 b
99.9 c
58.7 d
100.9 e
38.5 f
105.0 g 		35.8 a
0.0 b
100.0 c
59.1 d
101.1 e
38.5 f
105.6 g
Moller Plesset perturbation MP2FC 26.2 a
0.0 b
128.1 c
73.0 d
125.0 e
33.7 f
114.4 g 		24.8 a
0.0 b
135.2 c
56.5 d
133.8 e
32.0 f
103.9 g 		22.9 a
0.0 b
117.4 c
73.1 d
115.6 e
30.8 f
111.4 g 		22.3 a
0.0 b
122.6 c
59.9 d
123.1 e
29.8 f
104.3 g 		24.7 a
0.0 b
118.1 c
77.8 d
116.1 e
33.1 f
117.7 g 		24.6 a
0.0 b
118.5 c
78.0 d
116.4 e
33.2 f
117.6 g
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 		-1946.0 a
0.0 b
-1844.5 c
-1901.7 d
-1842.8 e
-1944.7 f
125.6 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		   -2017.5 a
0.0 b
-1922.2 c
-1980.0 d
-1922.5 e
-2011.5 f
120.2 g 		25.3 a
0.0 b
111.5 c
56.9 d
111.6 e
31.0 f
90.5 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*   -2116.9 a
0.0 b
-2021.9 c
-2071.2 d
-2019.0 e
-2116.8 f
-2033.3 g 		       
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC		    
NC
NC
CCSD// MP2FC/6-31G*
NC
NC		       27.1 a
0.0 b
105.4 c
56.4 d
108.0 e
30.2 f
94.5 g 		 
CCSD(T)// MP2FC/6-31G*
0.0 b
-2542.5 d
-2495.7 e 		      26.7 a
0.0 b
105.5 c
58.6 d
107.3 e
30.7 f
95.6 g 		 
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.