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

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

Isomers of C5H12O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H12O 598754 2-Butanol, 3-methyl- 0.0 sketch of 2-Butanol, 3-methyl-
b C5H12O 584021 3-Pentanol 1.7 sketch of 3-Pentanol
c C5H12O 6032297 2-Pentanol 2.6 sketch of 2-Pentanol
d C5H12O 137326 1-Butanol, 2-methyl- 14.4 sketch of 1-Butanol, 2-methyl-
e C5H12O 123513 1-Butanol, 3-methyl- 15.1 sketch of 1-Butanol, 3-methyl-
f C5H12O 71410 1-Pentanol 20.8 sketch of 1-Pentanol
g C5H12O 1634044 Propane, 2-methoxy-2-methyl- 33.2 sketch of Propane, 2-methoxy-2-methyl-
h C5H12O 628320 Propane, 1-ethoxy- 44.2 sketch of Propane, 1-ethoxy-
i C5H12O 628284 Butane, 1-methoxy- 58.3 sketch of Butane, 1-methoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
404.2 b
-12.7 c
-8.3 d
-7.2 e
-21.4 f
55.3 g
28.7 h
23.6 i
PM3 0.0 a
-3.5 b
-6.0 c
1.4 d
2.3 e
-2.8 f
33.9 g
37.8 h
34.3 i
PM6 0.0 a
6.4 b
1.8 c
20.2 d
18.7 e
23.0 f
18.9 g
49.9 h
57.5 i
MNDOd 0.0 a
-22.2 c
-15.5 d
-17.1 e
-38.3 f
56.2 g
5.3 h
8.0 i
composite G1
NC
NC
NC
NC
NC
NC
NC
G2MP2
NC
NC
NC
NC
NC
NC
NC
G2
NC
NC
NC
NC
NC
NC
NC
G3 0.0 a
-457.2 b
10.3 c
23.7 d
29.7 e
31.7 f
27.1 g
51.3 h
67.2 i
G3B3 0.0 a
5.5 b
8.1 c
19.7 d
24.2 e
25.9 f
31.0 g
47.7 h
61.6 i
G3MP2 0.0 a
-457.0 b
10.2 c
23.2 d
28.9 e
31.2 f
28.6 g
52.3 h
67.9 i
G4 0.0 a
5.8 b
8.4 c
19.7 d
23.9 e
25.6 f
30.5 g
47.6 h
61.0 i
CBS-Q
NC
Group additivity gaw
-303.0 d
-303.0 e
-293.0 g
molecular mechanics MM3 0.0 a
2.7 c
14.1 d
14.9 e
13.2 f
34.0 g
42.0 h
53.3 i

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
-0.2 c
10.1 d
13.9 e
6.8 f
-9.5 g
-15.3 h
-6.0 i
0.0 a
2.5 b
8.2 c
17.5 d
26.6 e
23.5 f
13.5 g
22.0 h
35.9 i
0.0 a
2.4 b
8.2 c
17.5 d
26.6 e
23.5 f
13.5 g
22.0 h
35.9 i
0.0 a
-1.4 b
1.4 c
16.3 d
21.4 e
14.8 f
29.4 g
29.7 h
46.8 i
  0.0 a
-2.5 b
0.0 c
14.4 d
18.9 e
10.9 f
29.0 g
22.6 h
37.9 i

  b
  f
0.0 a
-2.6 b
0.1 c
13.8 d
18.2 e
10.4 f
18.8 g
10.7 h
25.7 i
0.0 a
-2.3 b
0.1 c
14.0 d
18.4 e
10.9 f
32.2 g
24.9 h
40.2 i
0.0 a
-2.8 b
-0.2 c
13.9 d
18.4 e
10.1 f
27.0 g
20.0 h
34.9 i
0.0 a
-1.2 c
13.2 d
16.7 e
8.4 f
29.0 g
21.5 h
36.0 i
0.0 a
-2.7 b
0.5 c
14.1 d
19.2 e
10.9 f
31.3 g
23.8 h
38.8 i
0.0 a
-2.8 b
13.2 d
17.3 e
8.4 f
29.8 g
21.2 h
0.0 a
-1.9 b
-1.2 c
13.3 d
16.7 e
36.3 g
44.0 i
0.0 a
-1.7 c
12.8 d
16.2 e
7.3 f
30.6 g
21.7 h
36.4 i
0.0 a
-2.8 b
13.2 d
17.3 e
8.4 f
29.8 g
21.2 h
density functional LSDA 0.0 a
3.3 b
7.0 c
15.3 d
19.7 e
21.4 f
-25.5 g
-13.2 h
-5.5 i
0.0 a
7.5 b
18.2 c
26.5 d
39.1 e
46.2 f
8.2 g
38.0 h
52.7 i
0.0 a
7.5 b
18.2 c
26.5 d
39.1 e
46.2 f
8.2 g
38.0 h
52.7 i
0.0 a
5.2 b
11.1 c
25.1 d
32.8 e
35.7 f
20.5 g
41.4 h
58.0 i
0.0 a
4.2 b
9.8 c
22.6 d
29.5 e
31.7 f
12.9 g
27.5 h
42.4 i
0.0 a
4.3 b
10.2 c
22.8 d
29.9 e
32.4 f
23.3 g
39.0 h
54.1 i
0.0 a
5.2 b
9.2 c
21.7 d
27.9 e
29.7 f
32.1 g
47.1 h
62.2 i
0.0 a
4.5 b
10.5 c
22.5 d
29.4 e
32.5 f
20.0 g
33.9 h
49.1 i
0.0 a
4.9 b
11.1 c
22.9 d
30.0 e
33.9 f
48.7 h
64.3 i
0.0 a
4.7 b
11.0 c
21.9 d
29.5 e
32.5 f
39.0 h
53.2 i
  0.0 a
3.8 b
10.9 c
22.8 d
31.2 e
33.5 f
27.8 g
42.3 h
56.8 i
0.0 a
4.3 b
9.5 c
21.3 d
28.2 e
30.2 f
32.1 g
46.3 h
61.3 i
0.0 a
5.4 b
9.2 c
20.6 d
26.2 e
29.0 f
37.1 g
52.8 h
66.8 i
  0.0 a
4.3 b
9.5 c
21.3 d
28.2 e
30.2 f
32.1 g
46.3 h
61.3 i
BLYP 0.0 a
1.0 c
11.9 d
15.8 e
10.8 f
-28.8 g
-29.0 h
-20.4 i
0.0 a
0.1 b
7.8 c
20.5 d
30.9 e
26.8 f
-0.9 g
7.1 h
22.0 i

NC
0.0 a
-1.4 b
1.6 c
18.4 d
23.9 e
17.9 f
11.6 g
13.4 h
29.7 i
0.0 a
-2.3 b
0.8 c
16.1 d
21.1 e
14.6 f
7.3 g
3.6 h
18.3 i
0.0 a
-2.3 b
1.0 c
16.3 d
21.5 e
15.0 f
17.4 g
14.5 h
29.5 i
0.0 a
-1.5 b
-0.6 c
14.6 d
18.6 e
11.4 f
26.6 g
22.3 h
37.0 i

NC
0.0 a
-2.5 b
1.2 c
16.3 d
21.5 e
15.5 f
26.0 g
21.2 h
37.3 i
0.0 a
-1.8 b
1.8 c
15.4 d
21.1 e
15.1 f
17.4 g
15.0 h
29.0 i
  0.0 a
-2.5 b
1.7 c
16.6 d
22.7 e
16.1 f
22.1 g
18.0 h
32.6 i
0.0 a
-2.6 b
-0.3 c
14.4 d
19.2 e
11.9 f
25.8 g
19.9 h
35.2 i
0.0 a
-1.1 b
-0.6 c
13.4 d
16.7 e
10.3 f
33.0 g
29.0 h
42.7 i
  0.0 a
-2.6 b
-0.3 c
14.4 d
19.2 e
11.9 f
25.8 g
19.9 h
35.2 i
B1B95 0.0 a
0.9 c
10.9 d
14.2 e
10.0 f
-18.7 g
-19.0 h
-10.4 i
0.0 a
8.6 b
12.3 c
21.9 d
31.5 e
33.3 f
9.1 g
27.0 h
41.0 i
0.0 a
8.6 b
12.3 c
21.9 d
31.5 e
33.3 f
9.1 g
26.9 h
41.0 i
0.0 a
7.6 b
4.8 c
20.0 d
25.0 e
22.5 f
23.3 g
31.1 h
47.2 i
0.0 a
-0.3 b
3.5 c
17.1 d
21.7 e
18.3 f
12.5 g
17.5 h
31.9 i
0.0 a
3.2 b
3.7 c
17.4 d
22.2 e
18.9 f
26.6 g
28.5 h
43.2 i
0.0 a
5.0 b
2.5 c
15.8 d
19.7 e
16.2 f
32.3 g
34.3 h
48.6 i
0.0 a
5.0 b
4.1 c
17.2 d
22.0 e
19.1 f
19.8 g
20.4 h
35.2 i
0.0 a
5.0 b
4.3 c
17.3 d
22.3 e
19.8 f
32.7 g
34.5 h
49.6 i
0.0 a
-6.5 b
3.8 c
16.4 d
21.5 e
18.0 f
26.2 g
27.5 h
41.4 i
  0.0 a
2.0 b
3.8 c
17.1 d
22.9 e
18.7 f
30.7 g
30.4 h
44.6 i
0.0 a
-0.6 b
2.5 c
15.4 d
20.3 e
16.2 f
31.8 g
31.9 h
46.5 i
0.0 a
0.4 b
2.4 c
14.8 d
18.5 e
15.1 f
34.3 g
39.8 h
53.4 i
  0.0 a
-0.6 b
2.5 c
15.4 d
20.3 e
16.2 f
31.8 g
31.9 h
46.5 i
B3LYP 0.0 a
1.5 c
11.7 d
15.5 e
11.0 f
-22.6 g
-22.6 h
-14.1 i
0.0 a
1.7 b
9.0 c
20.5 d
30.9 e
28.1 f
4.7 g
15.2 h
30.1 i
0.0 a
1.7 b
9.0 c
20.5 d
30.9 e
28.1 f
4.7 g
15.2 h
30.1 i
0.0 a
-0.6 b
2.5 c
18.6 d
24.1 e
18.9 f
18.2 g
21.4 h
38.0 i
0.0 a
-1.6 b
1.4 c
16.3 d
21.3 e
15.2 f
11.5 g
8.9 h
23.8 i
0.0 a
-1.5 b
1.7 c
16.5 d
21.7 e
15.8 f
22.1 g
20.2 h
35.3 i
0.0 a
-0.7 b
0.4 c
15.0 d
19.1 e
12.8 f
29.7 g
26.9 h
41.7 i
0.0 a
-1.8 b
1.7 c
16.0 d
21.2 e
15.3 f
17.3 g
12.6 h
28.1 i
0.0 a
-1.5 b
2.1 c
16.3 d
21.5 e
16.3 f
29.7 g
26.6 h
42.3 i
0.0 a
-1.3 b
2.3 c
15.6 d
21.2 e
15.5 f
21.6 g
19.9 h
34.2 i
0.0 a
0.3 c
14.4 d
18.2 e
12.2 f
29.6 g
26.5 h
40.8 i
0.0 a
-1.7 b
2.3 c
16.6 d
22.6 e
16.5 f
26.4 g
23.3 h
37.9 i
0.0 a
-1.7 b
0.6 c
14.8 d
19.6 e
13.0 f
28.9 g
24.6 h
39.7 i
0.0 a
-0.4 b
0.5 c
14.1 d
17.7 e
11.9 f
35.5 g
33.1 h
47.0 i
  0.0 a
-1.7 b
0.6 c
14.8 d
19.6 e
13.0 f
28.9 g
24.6 h
39.7 i
B3LYPultrafine         0.0 a
-1.5 b
1.5 c
16.3 d
21.4 e
15.4 f
11.7 g
9.0 h
24.0 i
                     
B3PW91 0.0 a
0.3 c
10.9 d
14.6 e
8.9 f
-17.6 g
-20.0 h
-11.4 i
0.0 a
2.6 b
8.9 c
20.3 d
30.0 e
28.0 f
11.6 g
23.8 h
38.0 i
0.0 a
2.6 b
8.9 c
20.3 d
30.0 e
28.0 f
11.6 g
23.8 h
38.0 i
0.0 a
-0.5 b
2.4 c
18.4 d
23.9 e
18.6 f
23.8 g
27.6 h
43.9 i
0.0 a
-1.5 b
1.4 c
15.9 d
20.9 e
14.8 f
16.7 g
14.4 h
29.0 i
0.0 a
-1.3 b
1.7 c
16.3 d
21.4 e
15.5 f
27.5 g
26.1 h
40.9 i
0.0 a
-0.4 b
0.7 c
15.0 d
18.9 e
13.0 f
33.9 g
31.9 h
46.3 i
0.0 a
-1.4 b
1.9 c
15.7 d
20.7 e
15.2 f
21.3 g
17.8 h
32.7 i
0.0 a
-1.0 b
2.3 c
16.0 d
21.0 e
16.1 f
34.1 g
32.2 h
47.4 i
0.0 a
-1.2 b
1.9 c
15.3 d
20.7 e
14.7 f
27.1 g
25.2 h
39.3 i
  0.0 a
-1.6 b
2.1 c
16.1 d
21.9 e
15.7 f
30.8 g
28.1 h
42.4 i
0.0 a
-1.6 b
0.7 c
14.5 d
19.4 e
12.7 f
33.3 g
29.5 h
44.2 i
0.0 a
-0.4 b
0.5 c
14.0 d
17.6 e
11.8 f
38.8 g
36.6 h
50.2 i
  0.0 a
-1.6 b
0.7 c
14.5 d
19.4 e
12.7 f
33.3 g
29.5 h
44.2 i
mPW1PW91 0.0 a
1.2 c
11.3 d
15.0 e
10.2 f
-16.0 g
-16.9 h
-8.4 i
0.0 a
-2.2 b
10.4 c
20.9 d
30.8 e
30.2 f
12.8 g
27.8 h
41.8 i
0.0 a
3.5 b
10.2 c
20.7 d
30.4 e
29.9 f
13.1 g
27.5 h
41.6 i
0.0 a
0.2 b
3.4 c
18.9 d
24.3 e
20.1 f
25.4 g
30.9 h
47.2 i
0.0 a
-6.4 b
2.4 c
16.6 d
21.6 e
16.5 f
17.6 g
17.3 h
31.7 i
0.0 a
-6.2 b
2.8 c
16.8 d
22.1 e
17.2 f
28.6 g
29.2 h
43.9 i
0.0 a
-5.1 b
1.7 c
15.6 d
19.8 e
14.8 f
34.7 g
34.8 h
49.1 i
0.0 a
-6.2 b
2.9 c
16.3 d
21.5 e
16.9 f
21.8 g
20.2 h
34.9 i
0.0 a
-0.3 b
3.2 c
16.6 d
21.7 e
17.7 f
34.8 g
34.7 h
49.8 i
0.0 a
-0.6 b
2.7 c
15.8 d
21.2 e
16.1 f
28.1 g
27.9 h
41.8 i
  0.0 a
-6.6 b
3.2 c
16.7 d
22.7 e
17.5 f
31.6 g
30.8 h
45.0 i
0.0 a
-0.9 b
1.6 c
15.1 d
20.0 e
14.2 f
34.0 g
31.8 h
46.4 i
0.0 a
0.3 b
1.4 c
14.5 d
18.2 e
13.2 f
39.6 g
38.9 h
52.5 i
  0.0 a
-0.9 b
1.6 c
15.1 d
20.0 e
14.2 f
34.0 g
31.8 h
46.4 i
PBEPBE 0.0 a
1.9 c
12.2 d
16.0 e
12.3 f
-23.2 g
-21.3 h
-13.1 i
0.0 a
2.8 b
10.4 c
21.8 d
32.0 e
31.6 f
6.6 g
21.7 h
35.7 i
0.0 a
2.8 b
10.4 c
21.7 d
32.0 e
31.5 f
6.7 g
21.6 h
35.6 i
0.0 a
0.3 b
3.7 c
19.8 d
25.4 e
21.9 f
19.0 g
25.7 h
41.7 i
0.0 a
-0.6 b
2.8 c
17.3 d
22.5 e
18.2 f
13.9 g
14.6 h
29.0 i
0.0 a
-0.5 b
3.1 c
17.6 d
22.9 e
18.8 f
24.4 g
26.1 h
40.6 i
0.0 a
0.5 b
1.9 c
16.2 d
20.4 e
15.9 f
32.6 g
33.5 h
47.7 i
0.0 a
-0.7 b
3.2 c
17.3 d
22.6 e
18.6 f
19.6 g
18.5 h
33.5 i
0.0 a
-0.2 b
3.7 c
17.6 d
23.1 e
19.8 f
31.9 g
32.9 h
48.1 i
0.0 a
-0.3 b
3.5 c
16.6 d
22.3 e
18.3 f
24.3 g
25.9 h
39.5 i
0.0 a
1.8 c
15.5 d
19.6 e
15.4 f
32.8 g
33.5 h
47.3 i
0.0 a
-0.7 b
3.7 c
17.7 d
24.0 e
19.7 f
28.1 g
28.6 h
42.7 i
0.0 a
-0.6 b
2.1 c
15.9 d
21.0 e
16.1 f
31.8 g
31.0 h
45.6 i
0.0 a
0.6 b
1.7 c
15.0 d
18.8 e
14.6 f
37.8 g
38.2 h
51.8 i
  0.0 a
-0.6 b
2.1 c
15.9 d
21.0 e
16.1 f
31.8 g
31.0 h
45.6 i
PBEPBEultrafine         0.0 a
-0.5 b
2.9 c
17.4 d
22.6 e
18.4 f
14.0 g
14.8 h
29.2 i
                     
Moller Plesset perturbation MP2 0.0 a
2.6 c
11.3 d
15.1 e
11.4 f
-13.2 g
-11.9 h
-4.4 i
0.0 a
6.9 b
13.9 c
22.0 d
31.8 e
34.6 f
9.9 g
33.4 h
46.4 i
0.0 a
6.9 b
13.9 c
22.0 d
31.8 e
34.6 f
9.9 g
33.4 h
46.4 i
0.0 a
4.5 b
7.8 c
21.4 d
26.9 e
27.0 f
25.9 g
44.5 h
59.9 i

  b
  f
0.0 a
4.2 b
8.3 c
20.0 d
25.5 e
26.2 f
28.4 g
42.4 h
57.2 i

  b
  f
0.0 a
5.7 b
9.6 c
21.1 d
26.6 e
29.0 f
22.4 g
37.3 h
52.1 i
0.0 a
5.9 b
9.5 c
20.1 d
25.4 e
28.2 f
40.0 g
54.3 h
68.5 i
0.0 a
5.6 b
10.5 c
20.7 d
26.8 e
29.5 f
29.8 g
46.8 h
60.9 i
  0.0 a
4.8 b
9.4 c
19.6 d
25.8 e
27.0 f
36.4 g
49.2 h
62.6 i
 
NC
   
MP2=FULL  
NC

NC

NC
0.0 a
4.4 b
8.5 c
20.8 d
26.4 e
27.2 f
18.7 g
33.3 h
48.4 i

NC

NC
0.0 a
5.9 b
9.8 c
21.3 d
26.8 e
29.4 f
20.4 g
38.2 h
53.0 i
0.0 a
6.1 b
9.8 c
20.2 d
25.6 e
28.6 f
40.2 g
55.1 h
69.3 i

NC
 
NC
       
MP3         0.0 a
2.4 b
5.7 c
18.8 d
23.7 e
22.1 f
21.5 g
30.2 h
45.1 i
                     
MP4        
NC
                     
Configuration interaction CID  
NC

NC

NC

NC
   
NC

NC
             
CISD  
NC

NC

NC

NC
   
NC

NC
             
Quadratic configuration interaction QCISD  
NC
   
NC
           
NC
       
QCISD(T)        
NC
                     
Coupled Cluster CCD  
NC
   
NC
           
NC
       
CCSD        
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
-0.3 b
1.2 c
13.8 d
17.9 e
12.3 f
31.6 g
32.2 h
46.9 i
0.0 a
0.6 c
12.3 d
15.9 e
9.8 f
16.2 g
14.1 h
26.4 i
0.0 a
-1.3 b
0.4 c
15.2 d
19.2 e
12.4 f
33.5 g
31.8 h
48.2 i
0.0 a
-0.4 c
13.4 d
17.0 e
9.5 f
21.3 g
14.2 h
28.6 i
0.0 a
-0.9 b
0.7 c
15.0 d
19.1 e
12.6 f
34.0 g
33.2 h
49.6 i
0.0 a
-0.8 b
0.8 c
15.0 d
19.2 e
12.8 f
34.2 g
33.6 h
50.0 i
density functional B1B95 0.0 a
3.5 c
15.2 d
19.1 e
17.8 f
27.4 g
35.3 h
49.0 i
0.0 a
3.1 c
13.6 d
17.0 e
15.7 f
18.9 g
23.0 h
34.8 i
       
B3LYP 0.0 a
1.5 b
2.1 c
15.1 d
18.7 e
15.9 f
23.5 g
27.9 h
42.0 i
0.0 a
2.0 c
13.6 d
17.1 e
14.0 f
16.0 g
16.9 h
29.0 i
0.0 a
0.1 b
1.7 c
17.2 d
21.7 e
16.7 f
24.3 g
24.8 h
41.2 i
0.0 a
1.2 c
15.5 d
19.8 e
14.4 f
18.3 g
15.0 h
29.8 i
0.0 a
0.7 b
1.9 c
17.7 d
21.5 e
17.9 f
24.3 g
28.3 h
44.7 i
0.0 a
0.7 b
1.9 c
17.7 d
21.5 e
17.9 f
24.1 g
28.1 h
44.5 i
Moller Plesset perturbation MP2 0.0 a
7.2 b
9.4 c
18.7 d
22.9 e
26.0 f
28.9 g
52.0 h
64.3 i
0.0 a
9.9 c
18.6 d
23.4 e
26.1 f
19.6 g
40.7 h
52.6 i
0.0 a
7.7 b
10.2 c
21.7 d
26.4 e
30.2 f
29.0 g
53.9 h
68.0 i
0.0 a
10.3 c
21.5 d
26.1 e
30.0 f
20.6 g
43.7 h
57.7 i
0.0 a
7.5 b
9.5 c
20.3 d
24.5 e
28.2 f
30.7 g
53.0 h
67.1 i
0.0 a
7.6 b
9.7 c
20.5 d
24.7 e
28.5 f
30.7 g
53.5 h
67.6 i

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
13.4 c
25.8 d
48.0 e
36.4 f
84.4 g
67.4 h
76.1 i
0.0 a
11.8 c
23.9 d
42.8 e
32.4 f
81.7 g
62.1 h
73.2 i
  0.0 a
11.8 c
23.9 d
42.8 e
32.4 f
81.7 g
62.1 h
73.2 i
MP2FC// B3LYP/6-31G*   0.0 a
8.9 c
19.2 d
25.2 e
25.9 f
37.1 g
49.1 h
62.3 i
     
MP2FC// MP2FC/6-31G*
NC
NC

NC
NC
NC
NC
  0.0 a
-436.0 c
19.0 d
23.5 e
26.6 f
41.4 g
60.5 h
73.1 i
 
MP4// MP2/6-31G*
NC
NC
       
Coupled Cluster CCSD// MP2FC/6-31G*
NC
NC
       
CCSD(T)// MP2FC/6-31G*
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.