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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
4.4 b
-0.3 c
17.9 d
16.6 e
18.7 f
19.5 g
44.9 h
51.2 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
6.1 b
8.3 c
20.5 d
25.6 e
26.8 f
30.9 g
48.1 h
62.7 i
G3B3 0.0 a
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
6.3 b
8.2 c
20.1 d
24.8 e
26.3 f
32.4 g
49.1 h
63.4 i
CBS-Q
NC
Group additivity gaw
  d
  e
  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
-2.7 b
-0.3 c
14.1 d
18.4 e
10.4 f
17.1 g
10.2 h
25.2 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 MP2FC 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 		0.0 a
5.7 b
8.2 c
19.9 d
24.6 e
25.9 f
33.4 g
49.6 h
63.9 i 		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		    
MP2FU  
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 MP2FC 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
11.4 c
22.7 d
43.9 e
31.6 f
88.2 g
64.2 h
71.6 i 		0.0 a
9.8 c
20.8 d
38.7 e
27.6 f
85.5 g
58.9 h
68.7 i 		  0.0 a
9.8 c
20.8 d
38.7 e
27.6 f
85.5 g
58.9 h
68.7 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.