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

Isomers of C4H10O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H10O 75650 Ethanol, 1,1-dimethyl- 0.0 sketch of Ethanol, 1,1-dimethyl-
b C4H10O 15892236 2-Butanol, (.+/-.)- 19.7 sketch of 2-Butanol, (.+/-.)-
c C4H10O 78831 1-Propanol, 2-methyl- 28.6 sketch of 1-Propanol, 2-methyl-
d C4H10O 71363 1-Butanol 37.8 sketch of 1-Butanol
e C4H10O 598538 Propane, 2-methoxy- 60.4 sketch of Propane, 2-methoxy-
f C4H10O 60297 Ethoxy ethane 61.6 sketch of Ethoxy ethane
g C4H10O 557175 Methyl propyl ether 74.4 sketch of Methyl propyl ether
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-17.8 b
35.3 e
30.3 f
PM3 0.0 a
3.3 b
5.9 c
17.8 d
48.9 e
57.6 f
MNDOd 0.0 a
-21.3 b
33.1 e
9.5 f
composite G1
NC
NC
NC
G2MP2
NC
NC
NC
G2
NC
NC
NC
G3 0.0 a
-358.6 b
-348.2 c
-338.4 d
-310.0 e
-318.2 f
-303.2 g
G3B3 0.0 a
23.5 b
-17.3 c
43.6 d
72.1 e
64.0 f
78.6 g
G3MP2 0.0 a
-359.1 b
-348.2 c
-340.3 d
-309.6 e
-317.7 f
G4 0.0 a
75.0 b
84.9 c
94.4 d
71.4 e
114.6 f
129.0 g
CBS-Q 0.0 a
-360.4 b
-351.7 c
41.8 d
71.1 e
78.3 g
molecular mechanics MM3 0.0 a
20.8 b
70.4 e
59.3 f

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 0.0 a
9.1 b
21.0 c
21.0 d
11.7 e
-1.2 f
0.0 a
15.0 b
27.2 c
36.2 d
44.1 e
36.5 f
0.0 a
15.0 b
27.2 c
36.2 d
44.1 e
36.4 f
0.0 a
15.9 b
28.9 c
31.5 d
61.0 e
46.8 f
0.0 a
-369.7 b
-356.9 c
-355.6 d
-338.3 e
-355.9 f
0.0 a
12.8 b
25.3 c
27.3 d
56.4 e
38.8 f
0.0 a
-365.0 b
-352.1 c
-352.9 d
-319.3 e
-337.5 f
0.0 a
13.2 b
24.8 c
26.3 d
45.2 e
26.3 f
0.0 a
12.6 b
24.9 c
27.0 d
59.1 e
40.7 f
0.0 a
12.2 b
24.7 c
26.3 d
53.4 e
36.0 f
0.0 a
13.5 b
56.4 e
38.2 f
0.0 a
13.3 b
24.6 c
25.6 d
58.5 e
39.8 f
0.0 a
11.5 b
24.7 c
26.7 d
57.3 e
39.0 f
0.0 a
12.6 b
24.4 c
25.1 d
56.5 e
37.5 f
0.0 a
13.5 b
25.1 c
25.5 d
63.7 e
45.8 f
0.0 a
13.0 b
24.3 c
24.3 d
57.2 e
38.1 f
0.0 a
12.6 b
24.4 c
56.5 e
37.5 f
0.0 a
-364.1 b
-352.8 c
29.2 d
-319.9 e
-339.0 f
density functional LSDA
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
NC

NC

NC
NC
 
BLYP 0.0 a
7.2 b
18.9 c
23.7 d
-9.2 e
-16.3 f
0.0 a
10.2 b
27.7 c
38.9 d
26.9 e
20.1 f
0.0 a
10.2 b
27.7 c
38.9 d
26.9 e
20.1 f
0.0 a
13.1 b
27.9 c
33.9 d
40.6 e
29.0 f
0.0 a
-337.0 b
-323.6 c
31.9 d
-315.0 e
-329.8 f
0.0 a
10.5 b
24.2 c
29.9 d
43.0 e
28.6 f
0.0 a
13.1 b
24.9 c
27.6 d
53.2 e
37.0 f
0.0 a
10.7 b
24.0 c
29.1 d
38.6 e
21.6 f
0.0 a
10.7 b
24.5 c
30.3 d
51.5 e
35.3 f
0.0 a
10.1 b
23.0 c
28.9 d
41.6 e
27.9 f
 
NC
0.0 a
9.0 b
23.5 c
30.2 d
45.8 e
31.1 f

  c
  d
0.0 a
12.3 b
57.8 e
42.2 f
 
  c
 
B1B95 0.0 a
7.9 b
18.7 c
18.6 d
2.7 e
-6.0 f
0.0 a
14.5 b
29.1 c
47.1 d
39.8 e
38.3 f
0.0 a
14.5 b
29.1 c
47.1 d
39.8 e
38.3 f
0.0 a
15.2 b
28.7 c
42.8 d
53.4 e
44.9 f
0.0 a
12.5 b
21.1 c
31.5 d
42.1 e
30.0 f
0.0 a
12.6 b
25.1 c
81.2 d
52.9 e
41.1 f
0.0 a
14.9 b
25.6 c
35.0 d
60.4 e
47.6 f
0.0 a
13.3 b
24.7 c
36.8 d
45.9 e
32.5 f
0.0 a
13.2 b
25.4 c
37.8 d
59.7 e
46.9 f
0.0 a
11.8 b
33.5 d
51.1 e
39.4 f
 
NC
0.0 a
10.9 b
24.5 c
34.3 d
54.8 e
42.4 f
0.0 a
13.3 b
19.7 c
30.2 d
58.7 e
45.1 f
0.0 a
13.9 b
28.7 d
64.6 e
52.0 f
0.0 a
23.9 c
29.0 d
46.8 f
0.0 a
13.3 b
19.7 c
58.7 e
45.1 f
 
B3LYP 0.0 a
8.1 b
19.5 c
23.8 d
-2.4 e
-10.1 f
0.0 a
12.4 b
28.5 c
40.1 d
34.2 e
28.4 f
0.0 a
12.4 b
28.5 c
40.1 d
34.2 e
28.4 f
0.0 a
14.5 b
28.9 c
34.7 d
48.3 e
37.0 f
0.0 a
11.7 b
24.6 c
30.0 d
37.6 e
23.1 f
0.0 a
11.9 b
25.1 c
30.7 d
48.7 e
34.5 f
0.0 a
14.1 b
25.7 c
28.7 d
57.3 e
41.7 f
0.0 a
12.2 b
24.7 c
29.8 d
42.8 e
26.4 f
0.0 a
12.1 b
25.2 c
31.0 d
56.2 e
40.6 f
0.0 a
11.3 b
23.9 c
29.4 d
46.9 e
33.2 f
0.0 a
13.6 b
56.4 e
41.0 f
0.0 a
12.8 b
24.2 c
28.2 d
57.5 e
41.5 f
0.0 a
10.3 b
24.3 c
30.6 d
51.0 e
36.6 f
0.0 a
12.2 b
24.1 c
28.1 d
54.9 e
38.8 f
0.0 a
13.3 b
24.0 c
26.8 d
61.7 e
46.6 f
0.0 a
-340.9 b
-330.0 c
-327.3 d
-296.9 e
-312.9 f
0.0 a
12.2 b
24.1 c
54.9 e
38.8 f
 
B3LYPultrafine         0.0 a
11.6 b
24.5 c
29.9 d
37.6 e
22.9 f
             
NC
0.0 a
27.8 d
38.7 f

NC
0.0 a
13.0 b
23.9 c
26.5 d
57.1 e
41.0 f
   
B3PW91 0.0 a
7.8 b
19.0 c
22.6 d
2.6 e
-6.6 f
0.0 a
13.5 b
28.1 c
40.5 d
42.0 e
37.7 f
0.0 a
13.5 b
28.1 c
40.5 d
42.0 e
37.7 f
0.0 a
14.7 b
28.6 c
34.7 d
54.2 e
43.5 f
0.0 a
11.7 b
24.1 c
29.7 d
42.7 e
28.7 f
0.0 a
12.0 b
24.6 c
30.5 d
54.1 e
40.5 f
0.0 a
14.0 b
25.2 c
28.8 d
61.2 e
46.6 f
0.0 a
12.3 b
24.0 c
29.6 d
46.8 e
31.5 f
0.0 a
12.3 b
24.6 c
30.8 d
60.7 e
46.1 f
0.0 a
11.2 b
23.3 c
28.8 d
52.2 e
38.6 f
 
NC
0.0 a
10.4 b
23.8 c
30.0 d
55.5 e
41.6 f
0.0 a
12.1 b
23.5 c
27.7 d
59.1 e
43.5 f
0.0 a
13.0 b
64.6 e
50.0 f

NC
NC
0.0 a
12.1 b
23.5 c
59.1 e
43.5 f
 
mPW1PW91 0.0 a
8.3 b
19.4 c
23.4 d
4.5 e
-3.9 f
0.0 a
14.4 b
23.7 c
37.0 d
44.0 e
41.1 f
0.0 a
14.4 b
28.7 c
42.0 d
44.0 e
41.0 f
0.0 a
15.5 b
29.2 c
35.9 d
56.4 e
46.5 f
0.0 a
12.4 b
19.8 c
26.1 d
44.2 e
31.2 f
0.0 a
12.7 b
20.4 c
26.8 d
55.8 e
43.1 f
0.0 a
14.9 b
21.2 c
25.5 d
62.9 e
49.2 f
0.0 a
13.1 b
19.9 c
26.1 d
48.1 e
33.6 f
0.0 a
13.0 b
25.2 c
32.1 d
62.1 e
48.3 f
0.0 a
11.8 b
23.8 c
29.9 d
53.7 e
41.0 f
 
NC
0.0 a
11.2 b
19.4 c
26.3 d
57.1 e
43.9 f
0.0 a
12.7 b
24.0 c
28.9 d
60.4 e
45.6 f
0.0 a
13.6 b
27.8 d
66.0 e
52.1 f

NC
0.0 a
12.7 b
24.0 c
60.4 e
45.6 f
 
M06-2X
NC

NC
0.0 a
-344.9 b
-332.0 c
44.0 d
-316.1 f

NC
0.0 a
16.6 b
27.6 c
37.8 d
43.5 e
36.9 f

NC

NC

NC

NC

NC
NC

  f

NC

NC

NC
NC

NC

NC
NC
   
PBEPBE 0.0 a
7.7 b
18.6 c
24.9 d
-3.1 e
-9.0 f
0.0 a
12.5 b
28.4 c
43.1 d
36.8 e
34.1 f
0.0 a
12.5 b
28.3 c
43.1 d
36.8 e
34.1 f
0.0 a
14.5 b
28.7 c
37.2 d
49.4 e
40.5 f
0.0 a
11.6 b
24.2 c
32.2 d
39.9 e
27.8 f
0.0 a
11.9 b
24.6 c
32.8 d
51.0 e
39.3 f
0.0 a
14.6 b
25.7 c
31.1 d
60.5 e
47.2 f
0.0 a
12.3 b
24.5 c
32.4 d
45.3 e
31.4 f
0.0 a
12.4 b
25.1 c
33.7 d
58.9 e
45.9 f
0.0 a
11.1 b
23.3 c
31.3 d
49.3 e
38.0 f
0.0 a
-297.5 f

NC
0.0 a
10.4 b
24.0 c
33.0 d
52.8 e
40.9 f
0.0 a
12.4 b
23.9 c
30.3 d
58.0 e
44.1 f
0.0 a
13.5 b
23.6 c
28.6 d
63.7 e
50.6 f

NC
NC
0.0 a
12.4 b
23.9 c
58.0 e
44.1 f
 
PBEPBEultrafine         0.0 a
11.6 b
24.0 c
32.0 d
39.9 e
27.6 f
             
NC

NC

NC

NC
   
PBE1PBE
NC

NC

NC

NC
0.0 a
12.7 b
24.8 c
31.9 d
45.1 e
32.8 f

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
HSEh1PBE
NC
0.0 a
14.5 b
29.0 c
43.4 d
43.8 e
41.9 f

NC
NC

NC
0.0 a
12.8 b
25.0 c
32.2 d
44.7 e
32.5 f

NC
NC
0.0 a
15.4 b
26.3 c
63.7 e
50.7 f

NC
NC

NC

NC
 
NC

NC
NC
0.0 a
13.3 b
24.4 c
30.3 d
61.1 e
47.3 f

NC

NC
   
TPSSh         0.0 a
11.2 b
23.4 c
29.3 d
31.4 e
18.6 f
  0.0 a
13.5 b
24.2 c
28.0 d
49.3 e
35.6 f
    0.0 a
-343.2 b
-331.3 c
-325.4 d
-313.7 e
-326.1 f
      0.0 a
11.5 b
22.7 c
27.1 d
46.9 e
32.1 f
       
wB97X-D     0.0 a
-347.1 b
-334.7 c
43.4 d
-318.1 e
-315.9 f
  0.0 a
-347.2 b
-336.4 c
35.7 d
-324.4 f
  0.0 a
-342.4 b
-332.6 c
35.7 d
-304.4 f
  0.0 a
-343.2 b
-332.4 c
36.9 d
-304.1 f
    0.0 a
-343.1 b
-333.4 c
35.6 d
-304.3 f
0.0 a
-342.4 b
-332.6 c
35.8 d
-304.4 f
0.0 a
-343.0 b
-333.3 c
34.5 d
-297.7 e
-306.9 f
  0.0 a
-341.9 b
-332.8 c
34.1 d
-295.3 e
-304.6 f
   
B97D3   0.0 a
-337.7 b
-323.9 c
43.2 d
-314.3 e
-313.0 f

115.3 g
  0.0 a
-338.2 b
-327.3 c
36.0 d
-312.0 e
-319.6 f
  0.0 a
-333.4 b
-324.1 c
35.7 d
-290.6 e
-299.2 f

108.1 g
0.0 a
-334.9 b
-323.8 c
37.1 d
-290.9 e
-299.6 f
  0.0 a
-332.4 b
-323.7 c
35.1 d
-289.7 e
-298.2 f
0.0 a
-334.4 b
-325.1 c
35.2 d
-289.5 e
-298.7 f
  0.0 a
-334.3 b
-324.4 c
34.9 d
-292.0 e
-301.2 f
NC
  0.0 a
-333.1 b
-324.2 c
34.1 d
-289.2 e
-298.3 f
 
  f
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 0.0 a
10.6 b
20.6 c
24.6 d
9.7 e
1.1 f
0.0 a
19.9 b
33.1 c
47.9 d
49.0 e
47.2 f
0.0 a
19.9 b
33.1 c
47.8 d
49.0 e
47.2 f
0.0 a
23.4 b
36.1 c
45.4 d
68.8 e
62.0 f
0.0 a
-344.9 b
-333.0 c
44.6 d
-307.3 e
-317.4 f
0.0 a
20.5 b
32.1 c
42.4 d
67.1 e
57.5 f

  d
0.0 a
-339.6 b
-329.1 c
46.6 d
-300.2 e
-310.1 f
0.0 a
20.5 b
30.9 c
42.9 d
77.4 e
68.1 f
0.0 a
20.3 b
31.3 c
43.3 d
66.8 e
59.6 f
  0.0 a
22.6 b
31.3 c
42.3 d
74.2 e
65.5 f

  b
  c
  d
  e
  f
0.0 a
20.3 b
29.4 c
39.8 d
63.3 f

NC
NC
0.0 a
30.1 c
39.8 d
66.0 f

NC
NC
 
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
-344.7 b
-332.9 c
-322.2 d
-307.3 e
-317.2 f
0.0 a
21.0 b
32.5 c
43.1 d
67.3 e
57.9 f
0.0 a
24.2 b
34.3 c
43.5 d
74.0 e
65.0 f

  b
  c
  d
  e
  f
0.0 a
20.8 b
31.1 c
43.3 d
78.0 e
68.9 f

NC
NC
 
NC

NC
NC
0.0 a
30.1 c
41.2 d
65.1 f

NC

NC
NC

NC
 
MP3         0.0 a
18.6 b
30.9 c
38.9 d
57.3 e
46.2 f
 
  d
  f
                     
MP3=FULL         0.0 a
19.0 b
31.2 c
39.5 d
57.4 e
46.6 f
  0.0 a
21.0 b
31.7 c
38.6 d
69.8 e
59.7 f
                     
MP4  
NC
NC
   
NC
           
NC

NC
 
NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
NC
 
NC
     
B2PLYP
NC

NC

NC

NC
0.0 a
15.1 b
27.7 c
35.1 d
44.9 e
32.1 f

NC

NC

NC

NC

NC
NC
 
NC

NC
0.0 a
-341.8 b
-330.7 c
-324.3 d
-296.2 e
-309.7 f

NC

NC
NC
   
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
Configuration interaction CID  
NC

NC

NC
0.0 a
17.3 b
35.9 d
52.7 e
39.5 f
   
NC
                   
CISD  
NC

NC

NC
0.0 a
17.3 b
29.7 c
36.2 d
52.1 e
39.1 f
   
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD
NC
0.0 a
17.7 b
30.7 c
44.0 d
44.9 e
42.3 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC

NC
NC
 
NC
     
QCISD(T)        
NC
           
NC

NC
         
Coupled Cluster CCD
NC

NC
NC

NC
NC

NC
NC
0.0 a
-346.1 b
-333.9 c
-326.3 d
-308.6 e
-320.2 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC

NC
NC

NC

NC
     
CCSD        
NC
NC
       
NC
NC
 
NC

NC
         
CCSD=FULL        
NC
NC
       
NC
 
NC

NC
         
CCSD(T)        
NC
             
NC
         
CCSD(T)=FULL        
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 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 0.0 a
17.5 b
27.5 c
28.5 d
62.2 e
48.6 f
0.0 a
15.5 b
24.4 c
25.8 d
46.3 e
30.3 f
0.0 a
16.4 b
28.6 c
29.5 d
64.5 e
48.4 f
0.0 a
14.4 b
25.3 c
26.4 d
49.4 e
30.5 f
0.0 a
15.1 b
27.3 c
28.8 d
63.3 e
49.7 f
0.0 a
15.2 b
27.3 c
29.0 d
63.7 e
50.2 f
    0.0 a
-364.5 b
-353.1 c
29.4 d
-319.8 e
-338.7 f
density functional B1B95 0.0 a
16.5 b
25.8 c
55.9 e
49.2 f
0.0 a
15.1 b
22.7 c
46.3 e
36.8 f

NC

NC

NC

NC
     
B3LYP 0.0 a
16.6 b
26.4 c
31.1 d
51.8 e
43.6 f
0.0 a
15.2 b
23.3 c
28.8 d
42.5 e
32.1 f
0.0 a
15.5 b
28.2 c
32.3 d
53.6 e
39.8 f
0.0 a
13.8 b
24.9 c
29.7 d
45.5 e
29.6 f
0.0 a
14.6 b
27.7 c
33.8 d
53.2 e
44.2 f
0.0 a
14.7 b
27.8 c
33.8 d
53.1 e
44.0 f
    0.0 a
-341.9 b
-330.7 c
31.1 d
-297.7 e
-313.9 f
PBEPBE                 0.0 a
-331.9 b
-321.3 c
33.0 d
-284.9 e
-298.9 f
Moller Plesset perturbation MP2 0.0 a
26.3 b
35.0 c
43.1 d
72.2 e
67.6 f
0.0 a
25.4 b
32.7 c
42.5 d
63.3 e
55.8 f
0.0 a
27.4 b
37.9 c
48.1 d
75.3 e
70.0 f
0.0 a
26.4 b
36.1 c
48.1 d
68.2 e
60.2 f
0.0 a
23.8 b
34.3 c
44.6 d
71.5 e
68.5 f
0.0 a
24.0 b
34.6 c
45.0 d
72.0 e
69.1 f
-2317.9 g
    0.0 a
-338.3 b
-330.1 c
42.5 d
-285.8 e
-294.4 f

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*   0.0 a
-363.8 b
-308.9 e
-318.6 f
0.0 a   0.0 a
MP2FC// B3LYP/6-31G*   0.0 a
17.7 b
71.7 e
62.3 f
     
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a
-303.6 f
  0.0 a
-343.1 b
-285.9 e
-292.6 f
 
MP4// HF/6-31G*   0.0 a
-366.0 b
-315.3 e
-326.3 f
     
MP4// MP2/6-31G* 0.0 a        
Coupled Cluster CCSD// HF/6-31G*   0.0 a
-366.4 b
-315.1 e
-326.3 f
     
CCSD(T)// HF/6-31G*   0.0 a
-365.3 b
-314.7 e
-324.5 f
     
CCSD// MP2FC/6-31G* 0.0 a        
CCSD(T)// MP2FC/6-31G* 0.0 a        
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.