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

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

Isomers of C4H10O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H10O 60297 Ethoxy ethane 58.8 sketch of Ethoxy ethane
b C4H10O 71363 1-Butanol 37.8 sketch of 1-Butanol
c C4H10O 75650 Ethanol, 1,1-dimethyl- 0.0 sketch of Ethanol, 1,1-dimethyl-
d C4H10O 78831 1-Propanol, 2-methyl-   sketch of 1-Propanol, 2-methyl-
e C4H10O 557175 Methyl propyl ether   sketch of Methyl propyl ether
f C4H10O 598538 Propane, 2-methoxy-   sketch of Propane, 2-methoxy-
g C4H10O 15892236 2-Butanol, (.+/-.)-   sketch of 2-Butanol, (.+/-.)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
NC
NC
G2MP2
NC
NC
G2
NC
NC
G3 NC
NC
NC
NC
NC
NC
G3B3 NC
NC
NC
NC
NC
NC
G3MP2 NC
NC
NC
NC
NC
CBS-Q
41.4 b
0.0 c
34.5 d
78.3 e
70.7 f
22.5 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 -1.1 a
21.3 b
0.0 c
21.4 d
8.6 e
11.9 f
9.4 g
36.0 a
35.9 b
0.0 c
27.2 d
45.5 e
43.8 f
15.1 g
36.0 a
35.9 b
0.0 c
27.2 d
45.5 e
43.8 f
15.1 g
46.4 a
31.1 b
0.0 c
28.8 d
62.1 e
60.5 f
15.7 g
  38.5 a
26.9 b
0.0 c
25.1 d
53.1 e
56.0 f
12.6 g
41.6 a
26.0 b
0.0 c
27.1 d
56.9 e
59.7 f
14.2 g
26.0 a
25.9 b
0.0 c
24.6 d
40.2 e
44.8 f
13.0 g
40.4 a
26.6 b
0.0 c
24.7 d
55.0 e
58.7 f
12.5 g
35.9 a
26.0 b
0.0 c
24.6 d
50.2 e
53.2 f
12.1 g
38.0 a
0.0 c
53.1 e
56.1 f
13.4 g
39.3 a
24.8 b
0.0 c
24.1 d
54.4 e
58.1 f
13.0 g
38.8 a
26.4 b
0.0 c
24.5 d
52.9 e
56.9 f
11.5 g
37.3 a
24.7 b
0.0 c
24.2 d
52.5 e
56.2 f
12.5 g
45.5 a
25.1 b
0.0 c
24.8 d
60.8 e
63.4 f
13.4 g
38.0 a
23.9 b
0.0 c
24.1 d
53.4 e
56.9 f
12.8 g
37.3 a
0.0 c
24.2 d
52.5 e
56.2 f
12.5 g
density functional LSDA -3.2 a
32.0 b
0.0 c
4.1 e
-3.0 f
10.0 g
46.5 a
53.8 b
0.0 c
31.7 d
53.6 e
41.8 f
16.2 g
46.5 a
53.8 b
0.0 c
31.7 d
53.6 e
41.8 f
16.2 g
53.0 a
48.0 b
0.0 c
33.1 d
67.3 e
55.6 f
19.3 g
37.9 a
42.8 b
0.0 c
28.3 d
51.0 e
44.0 f
16.3 g
49.3 a
43.4 b
0.0 c
28.6 d
62.5 e
54.9 f
16.5 g
58.1 a
42.3 b
0.0 c
30.5 d
72.7 e
65.6 f
19.5 g
44.1 a
43.7 b
0.0 c
28.9 d
56.8 e
51.1 f
17.5 g
58.8 a
44.9 b
0.0 c
29.2 d
71.7 e
64.9 f
17.5 g
48.4 a
42.5 b
0.0 c
27.5 d
60.5 e
53.3 f
16.2 g
    51.6 a
43.6 b
0.0 c
27.3 d
63.3 e
57.2 f
14.9 g
56.7 a
41.6 b
0.0 c
28.0 d
70.4 e
63.8 f
17.5 g
62.3 a
40.2 b
0.0 c
75.8 e
68.6 f
18.6 g
  56.7 a
0.0 c
28.0 d
70.4 e
63.8 f
17.5 g
SVWN   46.1 a
53.4 b
0.0 c
31.3 d
53.2 e
41.4 f
15.9 g
    37.5 a
42.5 b
0.0 c
27.9 d
43.6 f
15.9 g
  57.8 a
41.9 b
0.0 c
30.2 d
72.4 e
65.1 f
19.1 g
                   
BLYP -15.8 a
24.5 b
0.0 c
19.6 d
-6.9 e
-8.7 f
7.7 g
20.1 a
39.2 b
0.0 c
28.1 d
30.7 e
26.8 f
10.8 g
20.1 a
39.2 b
0.0 c
28.1 d
30.7 e
26.8 f
10.8 g
29.0 a
34.0 b
0.0 c
28.2 d
44.6 e
40.4 f
13.3 g
17.8 a
29.6 b
0.0 c
24.1 d
32.4 e
32.3 f
10.6 g
28.8 a
30.0 b
0.0 c
24.4 d
43.4 e
43.0 f
10.8 g
37.2 a
27.6 b
0.0 c
25.0 d
53.1 e
53.1 f
13.2 g
21.8 a
29.2 b
0.0 c
24.2 d
36.6 e
38.4 f
10.9 g
35.4 a
30.4 b
0.0 c
24.7 d
50.5 e
51.3 f
11.0 g
28.3 a
29.1 b
0.0 c
23.3 d
41.7 e
41.7 f
10.4 g
    31.3 a
30.3 b
0.0 c
23.8 d
44.8 e
45.8 f
9.3 g
34.3 a
27.2 b
0.0 c
23.4 d
49.6 e
50.6 f
11.1 g
42.4 a
0.0 c
57.1 e
57.6 f
12.3 g
  34.3 a
0.0 c
23.4 d
49.6 e
50.6 f
11.1 g
B1B95 -5.5 a
19.4 b
0.0 c
19.4 d
3.8 e
3.9 f
8.1 g
38.3 a
47.3 b
0.0 c
29.7 d
47.1 e
40.0 f
15.0 g
38.3 a
47.3 b
0.0 c
29.7 d
47.1 e
40.0 f
15.0 g
44.9 a
42.9 b
0.0 c
28.8 d
59.9 e
53.0 f
15.4 g
30.3 a
31.6 b
0.0 c
21.5 d
43.8 e
42.2 f
12.7 g
41.4 a
81.4 b
0.0 c
25.5 d
55.2 e
53.0 f
12.8 g
47.8 a
35.1 b
0.0 c
25.8 d
62.3 e
60.4 f
15.1 g
32.7 a
37.0 b
0.0 c
25.0 d
46.2 e
45.9 f
13.5 g
47.1 a
37.9 b
0.0 c
25.7 d
61.0 e
59.8 f
13.5 g
39.8 a
33.8 b
0.0 c
52.9 e
51.3 f
12.1 g
    42.6 a
34.5 b
0.0 c
24.9 d
55.7 e
54.8 f
11.3 g
45.4 a
30.4 b
0.0 c
19.9 d
59.5 e
58.8 f
13.6 g
52.1 a
28.8 b
0.0 c
66.1 e
64.5 f
14.0 g
  45.4 a
0.0 c
19.9 d
59.5 e
58.8 f
13.6 g
B3LYP -9.7 a
24.4 b
0.0 c
20.2 d
-0.9 e
-1.9 f
8.6 g
28.3 a
40.3 b
0.0 c
28.8 d
38.5 e
34.1 f
12.9 g
28.3 a
40.3 b
0.0 c
28.8 d
38.5 e
34.1 f
12.9 g
37.0 a
34.7 b
0.0 c
29.0 d
52.6 e
48.1 f
14.7 g
23.2 a
30.1 b
0.0 c
24.8 d
37.6 e
37.5 f
11.8 g
34.6 a
30.7 b
0.0 c
25.2 d
49.1 e
48.6 f
12.0 g
41.8 a
28.7 b
0.0 c
25.8 d
57.4 e
57.2 f
14.2 g
26.5 a
29.8 b
0.0 c
24.8 d
40.9 e
42.6 f
12.3 g
40.6 a
31.0 b
0.0 c
25.3 d
55.4 e
56.0 f
12.3 g
33.5 a
29.6 b
0.0 c
24.1 d
47.1 e
47.0 f
11.6 g
41.2 a
0.0 c
56.2 e
56.3 f
13.7 g
41.4 a
27.8 b
0.0 c
24.0 d
56.7 e
57.2 f
12.8 g
36.7 a
30.6 b
0.0 c
24.4 d
50.2 e
50.9 f
10.6 g
39.0 a
28.1 b
0.0 c
24.2 d
54.1 e
54.8 f
12.4 g
46.7 a
26.8 b
0.0 c
24.0 d
61.4 e
61.4 f
13.4 g

NC
NC
39.0 a
0.0 c
24.2 d
54.1 e
54.8 f
12.4 g
B3LYPultrafine         23.0 a
29.8 b
0.0 c
24.6 d
37.4 e
37.5 f
11.8 g
                38.7 a
27.7 b
0.0 c
     
B3PW91 -6.2 a
23.2 b
0.0 c
19.6 d
3.1 e
3.0 f
8.2 g
37.7 a
40.6 b
0.0 c
28.4 d
47.6 e
41.9 f
13.9 g
37.7 a
40.6 b
0.0 c
28.4 d
47.6 e
41.9 f
13.9 g
43.5 a
34.7 b
0.0 c
28.8 d
59.0 e
54.0 f
14.9 g
28.9 a
29.7 b
0.0 c
24.3 d
43.1 e
42.6 f
11.8 g
40.6 a
30.4 b
0.0 c
24.8 d
55.0 e
54.0 f
12.1 g
46.7 a
28.8 b
0.0 c
25.2 d
61.9 e
61.1 f
14.1 g
31.7 a
29.7 b
0.0 c
24.2 d
45.7 e
46.6 f
12.4 g
46.2 a
30.8 b
0.0 c
24.7 d
60.6 e
60.6 f
12.5 g
38.9 a
29.0 b
0.0 c
23.6 d
52.6 e
52.3 f
11.5 g
    41.7 a
30.1 b
0.0 c
23.9 d
55.1 e
55.4 f
10.7 g
43.8 a
27.8 b
0.0 c
23.6 d
58.6 e
59.0 f
12.2 g
50.1 a
0.0 c
64.7 e
64.3 f
13.0 g
  43.8 a
0.0 c
23.6 d
58.6 e
59.0 f
12.2 g
mPW1PW91 -3.5 a
24.0 b
0.0 c
20.0 d
5.4 e
4.9 f
8.7 g
41.0 a
37.1 b
0.0 c
24.0 d
50.2 e
43.9 f
14.8 g
40.7 a
41.9 b
0.0 c
28.9 d
50.0 e
43.8 f
14.6 g
46.3 a
35.7 b
0.0 c
29.2 d
61.5 e
56.0 f
15.4 g
31.3 a
26.0 b
0.0 c
20.0 d
45.2 e
44.1 f
12.5 g
43.2 a
26.8 b
0.0 c
20.5 d
57.3 e
55.7 f
12.8 g
49.3 a
25.4 b
0.0 c
21.2 d
64.2 e
62.9 f
15.0 g
33.7 a
26.1 b
0.0 c
20.1 d
47.4 e
47.9 f
13.2 g
48.4 a
32.0 b
0.0 c
25.3 d
62.4 e
61.9 f
13.2 g
41.2 a
30.0 b
0.0 c
24.1 d
54.6 e
53.7 f
12.0 g
    44.0 a
26.3 b
0.0 c
19.5 d
57.1 e
57.0 f
11.4 g
45.8 a
29.0 b
0.0 c
24.1 d
60.5 e
60.4 f
12.9 g
52.2 a
27.8 b
0.0 c
66.6 e
65.7 f
13.7 g
  45.8 a
0.0 c
24.1 d
60.5 e
60.4 f
12.9 g
M06-2X         36.6 a
37.6 b
0.0 c
27.7 d
48.1 e
43.2 f
16.5 g
                       
PBEPBE -8.5 a
25.7 b
0.0 c
19.4 d
0.0 e
-2.5 f
8.2 g
34.2 a
43.4 b
0.0 c
28.8 d
43.5 e
36.8 f
13.1 g
34.2 a
43.4 b
0.0 c
28.8 d
43.5 e
36.8 f
13.1 g
40.6 a
37.3 b
0.0 c
28.9 d
55.6 e
49.2 f
14.7 g
28.0 a
32.3 b
0.0 c
24.5 d
41.8 e
39.8 f
11.9 g
39.5 a
33.0 b
0.0 c
24.9 d
53.5 e
51.0 f
12.1 g
47.5 a
31.2 b
0.0 c
25.9 d
62.5 e
60.4 f
14.7 g
31.6 a
32.6 b
0.0 c
24.8 d
45.5 e
45.2 f
12.5 g
46.1 a
33.8 b
0.0 c
25.4 d
60.2 e
58.9 f
12.7 g
38.4 a
31.6 b
0.0 c
23.7 d
51.4 e
49.5 f
11.5 g
47.1 a
0.0 c
61.6 e
60.0 f
14.2 g
  41.2 a
33.2 b
0.0 c
24.2 d
54.0 e
52.8 f
10.7 g
44.5 a
30.6 b
0.0 c
24.1 d
59.1 e
58.1 f
12.7 g
50.9 a
28.7 b
0.0 c
23.8 d
65.2 e
63.5 f
13.6 g

NC
NC
44.5 a
0.0 c
24.1 d
59.1 e
58.1 f
12.7 g
PBEPBEultrafine         27.8 a
32.0 b
0.0 c
24.3 d
41.6 e
39.9 f
11.8 g
                       
PBE1PBE         32.8 a
31.8 b
0.0 c
24.9 d
46.4 e
44.9 f
12.7 g
                       
HSEh1PBE         32.5 a
32.1 b
0.0 c
25.0 d
46.2 e
44.5 f
12.8 g
                       
TPSSh             35.7 a
28.0 b
0.0 c
24.3 d
50.1 e
49.1 f
13.6 g
                   
Moller Plesset perturbation MP2 1.4 a
25.0 b
0.0 c
21.1 d
9.3 e
10.1 f
10.9 g
46.8 a
47.7 b
0.0 c
33.2 d
54.9 e
48.8 f
20.2 g
46.8 a
47.7 b
0.0 c
33.2 d
54.9 e
48.8 f
20.2 g
61.6 a
45.1 b
0.0 c
36.1 d
75.9 e
68.4 f
23.4 g

43.1 b
0.0 c
61.7 e
58.3 f
21.1 g
57.2 a
42.0 b
0.0 c
32.0 d
70.2 e
66.7 f
20.5 g
  52.4 a
45.0 b
0.0 c
33.6 d
65.0 e
62.3 f
23.0 g
67.9 a
42.5 b
0.0 c
30.8 d
79.8 e
77.2 f
20.7 g
59.5 a
43.1 b
0.0 c
31.3 d
71.2 e
66.7 f
20.3 g
  65.2 a
41.6 b
0.0 c
31.1 d
78.1 e
73.9 f
22.4 g
NC
NC
NC
NC
NC
63.3 a
39.6 b
0.0 c
29.4 d
20.3 g

NC
NC
  NC
NC
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC

43.8 b
0.0 c
62.1 e
58.6 f
21.5 g
57.7 a
42.7 b
0.0 c
32.4 d
70.6 e
66.9 f
20.9 g
64.8 a
43.0 b
0.0 c
34.2 d
78.5 e
73.8 f
24.1 g
NC
NC
NC
NC
NC
NC
68.7 a
42.9 b
0.0 c
31.0 d
80.6 e
77.8 f
21.0 g

NC
NC
   
NC
NC
65.2 a
41.0 b
0.0 c
30.1 d
     
MP3         46.0 a
38.6 b
0.0 c
30.8 d
59.6 e
56.9 f
18.5 g
  NC
NC
                   
MP3=FULL         46.3 a
39.1 b
0.0 c
31.1 d
59.9 e
57.1 f
18.9 g
  59.5 a
38.1 b
0.0 c
31.5 d
73.2 e
69.6 f
20.9 g
                   
MP4  
NC
NC
                             
B2PLYP         32.0 a
34.9 b
0.0 c
27.7 d
46.0 e
44.6 f
15.1 g
                47.4 a
32.7 b
0.0 c
26.4 d
60.8 f
15.4 g
     
Configuration interaction CID         39.2 a
35.5 b
0.0 c
53.2 e
52.4 f
17.1 g
                       
CISD         38.8 a
35.8 b
0.0 c
29.6 d
52.8 e
51.8 f
17.2 g
                       
Quadratic configuration interaction QCISD   42.0 a
43.8 b
0.0 c
30.8 d
49.8 e
44.6 f
18.0 g

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
       
Coupled Cluster CCD  
NC
NC

NC
NC

NC
NC

NC
NC
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
       

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 48.3 a
28.2 b
0.0 c
27.3 d
61.9 e
61.8 f
17.3 g
30.1 a
25.5 b
0.0 c
24.2 d
41.7 e
46.0 f
15.3 g
48.2 a
29.2 b
0.0 c
28.5 d
64.4 e
64.2 f
16.3 g
30.3 a
26.1 b
0.0 c
25.2 d
44.8 e
49.1 f
14.2 g
49.5 a
28.6 b
0.0 c
27.2 d
65.4 e
63.0 f
15.0 g
49.9 a
28.8 b
0.0 c
27.3 d
65.8 e
63.4 f
15.1 g
density functional B1B95 49.3 a
0.0 c
26.1 d
61.3 e
55.6 f
16.7 g
37.1 a
0.0 c
22.9 d
47.6 e
46.7 f
15.2 g
       
B3LYP 43.6 a
31.3 b
0.0 c
26.6 d
56.7 e
51.8 f
16.8 g
32.3 a
28.8 b
0.0 c
23.5 d
43.6 e
42.5 f
15.2 g
40.0 a
32.6 b
0.0 c
28.4 d
56.0 e
53.5 f
15.7 g
29.8 a
29.7 b
0.0 c
25.1 d
44.4 e
45.5 f
13.9 g
44.4 a
34.0 b
0.0 c
27.9 d
60.6 e
53.2 f
15.0 g
44.2 a
34.0 b
0.0 c
28.0 d
60.5 e
53.1 f
15.0 g
Moller Plesset perturbation MP2 67.4 a
42.9 b
0.0 c
34.8 d
79.6 e
72.0 f
26.3 g
55.6 a
42.2 b
0.0 c
32.6 d
66.8 e
63.0 f
25.2 g
70.0 a
47.9 b
0.0 c
38.0 d
83.5 e
75.3 f
27.5 g
60.0 a
47.7 b
0.0 c
36.1 d
72.7 e
67.9 f
26.3 g
68.4 a
44.5 b
0.0 c
34.4 d
82.1 e
71.5 f
24.0 g
69.0 a
45.0 b
0.0 c
34.7 d
82.7 e
72.0 f
24.2 g

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* NC
NC
NC
NC
   
MP2FC// B3LYP/6-31G* NC
NC
NC
NC
   
MP2FC// MP2FC/6-31G* NC
NC
NC
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* NC
NC
NC
NC
   
CCSD// MP2FC/6-31G*     NC
NC
NC
NC
NC
CCSD(T)// MP2FC/6-31G*     NC
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.