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

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
326.2 c
324.6 d
35.3 e
30.3 f
27.5 g
PM3 0.0 a
2.7 b
5.5 c
12.6 d
44.9 e
52.3 f
51.9 g
PM6 0.0 a
21.4 b
35.1 c
48.6 d
59.9 e
75.9 f
82.3 g
MNDOd 0.0 a
-21.3 b
33.1 e
9.5 f
12.4 g
composite G1
NC
NC
G2MP2
NC
NC
G2
NC
NC
G3 0.0 a
28.8 b
41.7 c
-720.5 d
77.6 e
71.0 f
87.5 g
G3B3 0.0 a
23.5 b
34.1 c
43.6 d
72.1 e
64.0 f
78.1 g
G3MP2 0.0 a
28.3 b
40.9 c
78.0 e
71.5 f
87.8 g
G4 0.0 a
23.9 b
33.9 c
43.4 d
71.4 e
63.5 f
77.5 g
CBS-Q 0.0 a
22.7 b
34.6 c
41.8 d
71.1 e
78.5 g
molecular mechanics MM3 0.0 a
20.8 b
70.4 e
59.3 f
72.1 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 0.0 a
9.1 b
11.7 e
-1.2 f
8.2 g
0.0 a
15.0 b
44.1 e
36.5 f
45.5 g
0.0 a
15.0 b
44.1 e
36.4 f
45.5 g
0.0 a
15.9 b
61.0 e
46.8 f
62.4 g
0.0 a 0.0 a
12.8 b
56.4 e
38.8 f
53.3 g
  0.0 a
13.2 b
45.2 e
26.3 f
40.4 g
0.0 a
12.6 b
59.1 e
40.7 f
55.1 g
0.0 a
12.2 b
53.4 e
36.0 f
50.3 g
0.0 a
13.5 b
56.4 e
38.2 f
53.2 g
0.0 a
11.5 b
57.3 e
39.0 f
53.1 g
0.0 a
12.6 b
56.5 e
37.5 f
52.6 g
0.0 a
13.5 b
63.7 e
45.8 f
61.1 g
0.0 a
13.0 b
57.2 e
38.1 f
53.5 g
0.0 a
12.6 b
56.5 e
37.5 f
52.6 g
density functional LSDA 0.0 a
9.7 b
-3.3 e
-3.3 f
3.5 g
0.0 a
15.5 b
41.8 e
46.6 f
53.2 g
0.0 a
15.5 b
41.8 e
46.6 f
53.2 g
0.0 a
19.1 b
55.8 e
53.1 f
67.2 g
0.0 a
16.1 b
44.0 e
37.8 f
50.5 g
0.0 a
16.3 b
54.9 e
49.2 f
62.1 g
0.0 a
19.4 b
65.6 e
58.0 f
72.4 g
0.0 a
17.4 b
51.3 e
44.0 f
56.4 g
0.0 a
17.3 b
65.0 e
58.8 f
71.4 g
0.0 a
15.8 b
53.2 e
48.1 f
59.8 g
  0.0 a
14.6 b
57.3 e
51.4 f
62.9 g
0.0 a
17.4 b
63.7 e
56.5 f
69.9 g
0.0 a
18.6 b
68.8 e
62.2 f
75.6 g
  0.0 a
17.4 b
63.7 e
56.5 f
69.9 g
BLYP 0.0 a
7.3 b
-9.0 e
-16.0 f
-7.6 g
0.0 a
10.3 b
27.1 e
20.3 f
30.4 g
0.0 a
10.3 b
27.1 e
20.3 f
30.4 g
0.0 a
13.2 b
40.8 e
29.2 f
44.6 g
0.0 a
10.5 b
32.6 e
17.8 f
32.2 g
0.0 a
10.7 b
43.2 e
28.8 f
43.2 g
0.0 a
13.2 b
53.4 e
37.3 f
53.0 g
0.0 a
10.8 b
38.8 e
21.9 f
36.5 g
0.0 a
10.9 b
51.6 e
35.5 f
50.4 g
0.0 a
10.2 b
41.8 e
28.1 f
41.4 g
  0.0 a
9.1 b
45.9 e
31.4 f
44.6 g
  0.0 a
12.4 b
58.0 e
42.5 f
57.1 g
   
B1B95 0.0 a
8.0 b
2.8 e
-5.8 f
2.9 g
0.0 a
14.5 b
39.9 e
38.5 f
46.6 g
0.0 a
14.5 b
39.9 e
38.5 f
46.6 g
0.0 a
15.3 b
53.5 e
45.0 f
59.7 g
0.0 a
12.5 b
42.3 e
30.2 f
43.5 g
0.0 a
12.6 b
53.1 e
41.3 f
54.8 g
0.0 a
14.9 b
60.5 e
47.8 f
62.0 g
0.0 a
13.4 b
46.0 e
32.7 f
45.9 g
0.0 a
13.2 b
59.8 e
47.1 f
60.7 g
0.0 a
11.9 b
51.3 e
39.6 f
52.4 g
  0.0 a
10.9 b
54.9 e
42.5 f
55.3 g
0.0 a
13.4 b
58.8 e
45.2 f
59.2 g
0.0 a
13.9 b
64.8 e
52.1 f
66.0 g
  0.0 a
13.4 b
58.8 e
45.2 f
59.2 g
B3LYP 0.0 a
8.2 b
-2.3 e
-9.9 f
-1.5 g
0.0 a
12.5 b
34.3 e
28.6 f
38.2 g
0.0 a
12.5 b
34.3 e
28.6 f
38.2 g
0.0 a
14.6 b
48.4 e
37.2 f
52.6 g
0.0 a
11.7 b
37.7 e
23.2 f
37.4 g
0.0 a
11.9 b
48.8 e
34.7 f
49.0 g
0.0 a
14.2 b
57.4 e
41.8 f
57.3 g
0.0 a
12.3 b
42.9 e
26.6 f
40.8 g
0.0 a
12.2 b
56.3 e
40.7 f
55.3 g
0.0 a
11.4 b
47.1 e
33.4 f
46.7 g
0.0 a
13.7 b
56.5 e
41.2 f
56.0 g
0.0 a
10.4 b
51.2 e
36.8 f
50.0 g
0.0 a
12.3 b
55.0 e
39.0 f
53.9 g
0.0 a
13.4 b
61.8 e
46.7 f
61.4 g
  0.0 a
12.3 b
55.0 e
39.0 f
53.9 g
B3LYPultrafine         0.0 a
11.7 b
37.7 e
23.1 f
37.3 g
                     
B3PW91 0.0 a
7.9 b
2.7 e
-6.4 f
2.5 g
0.0 a
13.5 b
42.1 e
37.9 f
47.4 g
0.0 a
13.5 b
42.1 e
37.9 f
47.4 g
0.0 a
14.8 b
54.4 e
43.7 f
59.1 g
0.0 a
11.8 b
42.8 e
28.9 f
43.0 g
0.0 a
12.1 b
54.2 e
40.7 f
54.9 g
0.0 a
14.1 b
61.4 e
46.8 f
61.8 g
0.0 a
12.4 b
47.0 e
31.7 f
45.6 g
0.0 a
12.3 b
60.8 e
46.3 f
60.5 g
0.0 a
11.3 b
52.3 e
38.8 f
52.3 g
  0.0 a
10.5 b
55.7 e
41.7 f
54.9 g
0.0 a
12.1 b
59.2 e
43.7 f
58.4 g
0.0 a
13.0 b
64.7 e
50.1 f
64.6 g
  0.0 a
12.1 b
59.2 e
43.7 f
58.4 g
mPW1PW91 0.0 a
8.4 b
4.6 e
-3.8 f
4.8 g
0.0 a
14.4 b
44.1 e
41.2 f
50.0 g
0.0 a
14.2 b
43.9 e
41.0 f
49.7 g
0.0 a
15.4 b
56.4 e
46.5 f
61.5 g
0.0 a
12.5 b
44.3 e
31.3 f
45.0 g
0.0 a
12.8 b
55.9 e
43.3 f
57.2 g
0.0 a
15.0 b
63.0 e
49.3 f
64.1 g
0.0 a
13.2 b
48.2 e
33.7 f
47.2 g
0.0 a
13.0 b
62.2 e
48.4 f
62.3 g
0.0 a
11.9 b
53.8 e
41.1 f
54.3 g
  0.0 a
11.2 b
57.3 e
44.1 f
57.0 g
0.0 a
12.8 b
60.5 e
45.8 f
60.2 g
0.0 a
13.7 b
66.1 e
52.2 f
66.5 g
  0.0 a
12.8 b
60.5 e
45.8 f
60.2 g
PBEPBE 0.0 a
7.8 b
-2.9 e
-8.8 f
-0.7 g
0.0 a
12.6 b
36.9 e
34.4 f
43.1 g
0.0 a
12.5 b
36.8 e
34.2 f
43.0 g
0.0 a
14.6 b
49.6 e
40.8 f
55.6 g
0.0 a
11.8 b
40.1 e
28.0 f
41.6 g
0.0 a
12.0 b
51.2 e
39.6 f
53.2 g
0.0 a
14.7 b
60.7 e
47.4 f
62.3 g
0.0 a
12.4 b
45.5 e
31.6 f
45.3 g
0.0 a
12.5 b
59.1 e
46.1 f
60.0 g
0.0 a
11.2 b
49.5 e
38.2 f
50.9 g
0.0 a
14.2 b
60.1 e
47.0 f
61.3 g
0.0 a
10.5 b
53.0 e
41.2 f
53.7 g
0.0 a
12.5 b
58.2 e
44.4 f
58.7 g
0.0 a
13.6 b
63.9 e
50.9 f
65.0 g
  0.0 a
12.5 b
58.2 e
44.4 f
58.7 g
PBEPBEultrafine        
  b
  e
  g
                     
Moller Plesset perturbation MP2 0.0 a
10.6 b
9.8 e
1.2 f
8.8 g
0.0 a
20.0 b
49.1 e
47.3 f
55.0 g
0.0 a
20.0 b
49.1 e
47.3 f
54.9 g
0.0 a
23.5 b
68.9 e
62.2 f
76.3 g
  0.0 a
20.6 b
67.1 e
57.6 f
70.4 g
  0.0 a
23.2 b
62.7 e
52.8 f
65.1 g
0.0 a
20.6 b
77.5 e
68.2 f
79.8 g
0.0 a
20.3 b
66.9 e
59.7 f
71.1 g
 
  b
  e
  f

  b
   
NC
NC
MP2=FULL         0.0 a
-344.6 b
-307.2 e
-304.0 g
0.0 a
21.0 b
67.3 e
58.0 f
70.8 g
0.0 a
24.2 b
74.1 e
65.1 f
78.6 g

  b
  e
  f
  g
0.0 a
20.9 b
78.1 e
69.0 f
80.6 g
             
MP3         0.0 a
18.7 b
57.4 e
46.3 f
59.8 g
                     
Configuration interaction CID         0.0 a
17.3 b
52.8 e
39.6 f
53.5 g
                     
CISD         0.0 a
17.3 b
52.2 e
39.2 f
53.0 g
                     
Quadratic configuration interaction QCISD   0.0 a
17.8 b
45.0 e
42.5 f
49.8 g
                           
Coupled Cluster CCD        
NC
NC
                     

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
17.5 b
62.2 e
48.6 f
62.1 g
0.0 a
15.5 b
46.3 e
30.3 f
41.8 g
0.0 a
16.4 b
64.5 e
48.4 f
64.5 g
0.0 a
14.4 b
49.4 e
30.5 f
44.9 g
0.0 a
15.1 b
63.3 e
49.7 f
65.6 g
0.0 a
15.2 b
63.7 e
50.2 f
66.0 g
density functional B1B95 0.0 a
16.6 b
56.1 e
49.5 f
61.4 g
0.0 a
15.2 b
46.5 e
37.1 f
47.4 g
       
B3LYP 0.0 a
16.7 b
51.9 e
43.8 f
56.5 g
0.0 a
15.3 b
42.6 e
32.3 f
43.3 g
0.0 a
15.5 b
53.7 e
40.0 f
55.8 g
0.0 a
13.9 b
45.7 e
29.7 f
44.1 g
0.0 a
14.7 b
53.3 e
44.4 f
60.5 g
0.0 a
14.8 b
53.2 e
44.2 f
60.3 g
Moller Plesset perturbation MP2 0.0 a
26.4 b
72.3 e
67.8 f
79.8 g
0.0 a
25.5 b
63.4 e
56.0 f
66.9 g
0.0 a
27.5 b
75.4 e
70.2 f
83.6 g
0.0 a
26.5 b
68.3 e
60.3 f
72.8 g
0.0 a
23.8 b
71.6 e
68.7 f
82.2 g
0.0 a
24.1 b
72.1 e
69.3 f
82.8 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*   0.0 a
23.6 b
78.6 e
70.6 f
84.0 g
0.0 a   0.0 a
MP2FC// B3LYP/6-31G*   0.0 a
17.7 b
71.7 e
62.3 f
73.2 g
     
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a
65.8 f
-292.8 g
  0.0 a
-343.1 b
-285.9 e
76.8 f
-280.2 g
 
MP4// HF/6-31G*   0.0 a
21.4 b
72.3 e
62.9 f
76.8 g
     
MP4// MP2/6-31G* 0.0 a        
Coupled Cluster CCSD// HF/6-31G*   0.0 a
21.0 b
72.4 e
62.9 f
76.6 g
     
CCSD(T)// HF/6-31G*   0.0 a
22.1 b
72.9 e
64.7 f
78.2 g
     
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 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.