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

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

Isomers of C5H12S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H12S 1679089 1-Propanethiol, 2,2-dimethyl- 0.0 sketch of 1-Propanethiol, 2,2-dimethyl-
b C5H12S 1679090 2-Butanethiol, 2-methyl- 1.8 sketch of 2-Butanethiol, 2-methyl-
c C5H12S 6163640 Propane, 2-methyl-2-(methylthio)- 7.7 sketch of Propane, 2-methyl-2-(methylthio)-
d C5H12S 2084186 2-Butanethiol, 3-methyl- 7.7 sketch of 2-Butanethiol, 3-methyl-
e C5H12S 5145993 Propane, 2-(ethylthio)- 11.5 sketch of Propane, 2-(ethylthio)-
f C5H12S 1878188 1-Butanethiol, 2-methyl- 14.0 sketch of 1-Butanethiol, 2-methyl-
g C5H12S 541311 1-Butanethiol, 3-methyl- 14.1 sketch of 1-Butanethiol, 3-methyl-
h C5H12S 110667 1-Pentanethiol 17.9 sketch of 1-Pentanethiol
i C5H12S 4110503 Ethyl propyl sulfide 24.0 sketch of Ethyl propyl sulfide
j C5H12S 628295 Butane, 1-(methylthio)- 26.5 sketch of Butane, 1-(methylthio)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
5.6 b
3.1 c
-3.7 d
-13.0 e
-18.0 f
-19.2 g
-33.3 h
-25.5 i
-31.9 j
PM3 0.0 a
9.2 b
9.2 c
5.2 d
9.4 e
-3.9 f
-4.9 g
-9.2 h
8.5 i
-0.7 j
PM6 0.0 a
-19.9 b
-11.5 c
-2.6 d
3.0 e
12.5 f
12.4 g
15.7 h
20.8 i
27.6 j
MNDOd 0.0 a
-8.0 b
-11.8 c
-12.3 d
-42.5 e
-29.7 f
-36.0 g
-57.2 h
-56.8 i
-53.7 j
composite G1 0.0 a
32.1 e
25.0 g
29.7 h
42.4 i
41.8 j
G2MP2 0.0 a
33.4 e
24.9 g
29.3 h
43.6 i
43.6 j
G2 0.0 a
33.9 e
25.0 g
29.4 h
44.1 i
44.0 j
G3 0.0 a
-2.4 b
13.2 c
9.8 d
34.0 e
21.0 f
25.4 g
29.4 h
43.5 i
44.3 j
G3B3 0.0 a
-3.0 b
7.8 c
7.2 d
23.9 e
17.2 f
19.5 g
23.7 h
30.7 i
32.4 j
G3MP2 0.0 a
-2.2 b
14.1 c
9.4 d
34.7 e
20.5 f
24.9 g
28.9 h
44.0 i
44.6 j
G4 0.0 a
-2.7 b
6.5 c
7.4 d
23.2 e
17.5 f
19.5 g
23.9 h
29.8 i
30.9 j
Group additivity gaw 0.0 a
2.0 b
6.0 d
15.0 f
21.0 h
molecular mechanics MM3 0.0 a
0.0 b
4.7 c
7.8 d
12.3 e
13.3 f
12.2 g
10.6 h
16.0 i
17.6 j

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
hartree fock HF 0.0 a
3.0 b
-7.6 c
6.2 d
-6.4 e
4.2 f
5.2 g
-1.7 h
-12.5 i
-15.1 j
0.0 a
-5.1 b
-7.7 c
5.5 d
2.4 e
12.0 f
13.8 g
12.2 h
7.2 i
10.2 j
0.0 a
1.3 b
3.4 c
8.9 d
13.0 e
11.6 f
12.9 g
10.8 h
13.4 i
13.7 j
0.0 a
-3.8 b
-5.6 c
2.9 d
-2.2 e
5.3 f
5.5 g
-0.2 h
-2.5 i
-0.3 j
  0.0 a
-0.3 b
7.0 c
4.2 d
8.4 e
3.8 f
3.1 g
-3.8 h
4.6 i
5.0 j
  0.0 a
-0.5 b
1.1 c
4.5 d
2.6 e
4.4 f
3.3 g
-3.6 h
-1.2 i
-0.2 j
0.0 a
-0.7 b
9.5 c
4.3 d
11.1 e
4.2 f
3.3 g
-3.2 h
8.1 i
8.8 j
0.0 a
-0.2 b
6.7 c
3.8 d
7.6 e
3.1 f
2.3 g
-5.0 h
3.5 i
3.8 j
0.0 a
-0.2 b
6.9 c
3.8 d
8.4 e
3.4 f
2.8 g
-4.5 h
4.4 i
4.6 j
0.0 a
-1.7 b
12.6 c
3.8 d
14.2 e
4.0 f
3.8 g
-3.3 h
11.6 i
11.9 j
0.0 a
-0.2 b
7.0 c
3.6 d
7.8 e
2.9 f
2.1 g
-5.6 h
3.3 i
3.6 j
0.0 a
-0.7 b
12.2 c
3.6 d
13.5 e
3.7 f
3.1 g
-4.2 h
10.3 i
11.3 j
0.0 a
-0.2 b
7.0 c
3.4 d
7.7 e
2.7 f
1.9 g
-6.0 h
3.0 i
3.3 j
density functional LSDA
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-5.1 b
0.4 c
8.8 d
19.9 e
26.2 f
32.3 g
41.3 h
39.8 i
44.2 j
0.0 a
-3.8 b
0.7 c
6.1 d
20.4 e
19.4 f
24.9 g
33.9 h
34.8 i
35.9 j
0.0 a
-3.2 b
0.2 c
6.0 d
14.6 e
19.6 f
23.9 g
28.3 h
27.8 i
30.7 j
0.0 a
-5.0 b
-2.4 c
1.7 d
11.1 e
12.6 f
16.3 g
20.1 h
20.5 i
21.9 j
0.0 a
-4.8 b
1.8 c
1.9 d
15.7 e
12.8 f
16.8 g
21.0 h
25.6 i
26.7 j
0.0 a
-5.1 b
2.2 c
2.3 d
16.6 e
13.8 f
17.8 g
21.4 h
26.2 i
27.6 j
0.0 a
-4.7 b
-0.3 c
3.1 d
13.8 e
14.5 f
17.8 g
22.5 h
23.9 i
26.2 j
0.0 a
-4.6 b
6.0 c
3.2 d
20.9 e
14.9 f
18.7 g
24.2 h
32.1 i
34.2 j
0.0 a
-4.1 b
3.2 c
2.6 d
18.3 e
13.8 f
18.0 g
22.7 h
28.1 i
29.1 j
 
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-3.6 b
4.7 c
2.5 d
18.8 e
13.1 f
17.4 g
21.4 h
27.9 i
29.2 j
0.0 a
-3.4 b
10.2 c
2.9 d
25.3 e
13.9 f
18.2 g
23.0 h
35.6 i
37.1 j
 
BLYP 0.0 a
-0.9 b
-21.1 c
3.0 d
-19.2 e
4.0 f
6.1 g
1.5 h
-20.6 i
-22.0 j
0.0 a
-9.4 b
-14.2 c
-0.3 d
-7.1 e
10.1 g
7.6 h
-0.8 i
2.8 j
  0.0 a
-7.4 b
-13.2 c
-1.3 d
-10.1 e
3.5 f
4.7 g
-0.2 h
-7.6 i
-4.9 j
0.0 a
-6.8 c
0.2 d
-5.0 e
2.9 f
3.4 g
-2.0 h
-5.3 i
-4.0 j
0.0 a
-3.9 b
-2.9 c
0.3 d
-0.8 e
2.9 f
3.6 g
-1.6 h
-0.9 i
0.1 j
0.0 a
-4.1 b
-2.9 c
0.6 d
-0.8 e
3.5 f
4.2 g
-1.7 h
-1.2 i
0.3 j
  0.0 a
-4.1 b
-0.6 c
0.6 d
1.1 e
3.4 f
3.9 g
-1.5 h
1.2 i
3.0 j
0.0 a
-3.4 b
-1.6 c
0.8 d
1.3 e
3.8 f
4.7 g
-0.1 h
1.3 i
2.4 j
 
  b
  c
  d
  e
  f
  g
  h
  i
  j

  b
  c
  d
  e
  f
  g
  h
  i
  j
0.0 a
-2.4 b
4.6 c
1.4 d
7.1 e
3.7 f
4.3 g
-0.8 h
7.0 i
8.4 j
 
B1B95 0.0 a
0.2 b
-15.8 c
3.5 d
-12.8 e
5.4 f
7.1 g
2.8 h
-15.1 i
-16.8 j
0.0 a
-9.7 b
-9.8 c
2.6 d
3.4 e
14.7 f
18.6 g
21.9 h
15.3 i
19.2 j
0.0 a
-2.5 b
-0.8 c
6.1 d
12.4 e
14.5 f
17.8 g
20.8 h
19.5 i
20.3 j
0.0 a
-8.2 b
-10.4 c
-0.2 d
-3.7 e
7.1 f
8.7 g
7.1 h
1.7 i
4.6 j
0.0 a
-3.8 b
-5.1 c
0.3 d
-0.5 e
5.0 f
5.9 g
3.6 h
1.8 i
3.1 j
0.0 a
-3.9 b
-0.2 c
1.4 d
4.8 e
6.2 f
7.3 g
5.1 h
7.3 i
8.5 j
0.0 a
-3.9 b
-0.5 c
1.7 d
5.9 e
6.8 f
8.0 g
5.7 h
8.0 i
9.4 j
0.0 a
-4.1 b
-4.0 c
2.1 d
1.4 e
7.4 f
8.3 g
6.4 h
4.3 i
6.4 j
0.0 a
-4.0 b
2.8 c
1.9 d
8.4 e
7.4 f
8.8 g
7.2 h
12.1 i
13.8 j
0.0 a
-3.1 b
0.5 c
1.7 d
5.3 e
6.3 f
7.5 g
5.1 h
7.5 i
8.5 j
  0.0 a
-4.5 b
6.2 c
1.5 d
10.9 e
6.0 f
7.6 g
4.7 h
13.5 i
14.5 j
0.0 a
-2.9 b
1.5 c
1.5 d
6.4 e
6.3 f
7.9 g
5.0 h
8.0 i
9.2 j
0.0 a
-2.9 b
7.3 c
2.1 d
12.8 e
6.9 f
8.4 g
6.5 h
15.8 i
17.4 j
 
B3LYP 0.0 a
0.2 b
-17.7 c
4.1 d
-15.0 e
4.9 f
6.8 g
2.7 h
-16.7 i
-18.5 j
0.0 a
-6.3 b
-9.0 c
3.8 d
0.1 e
12.1 f
14.9 g
14.0 h
7.3 i
10.9 j
0.0 a
-0.1 b
-0.2 c
7.0 d
8.7 e
11.8 f
14.1 g
13.1 h
11.8 i
12.7 j
0.0 a
-10.4 c
-0.3 d
-6.2 e
4.8 f
6.0 g
1.9 h
-3.6 i
-1.0 j
0.0 a
-3.2 b
-4.3 c
1.2 d
-1.6 e
4.0 f
4.4 g
-0.4 h
-2.0 i
-0.9 j
0.0 a
-3.1 b
-0.1 c
1.3 d
3.0 e
4.1 f
4.7 g
0.1 h
2.8 i
3.7 j
0.0 a
-3.3 b
0.1 c
1.5 d
3.3 e
4.6 f
5.3 g
0.2 h
2.9 i
4.2 j
0.0 a
-1.2 b
-2.1 c
3.9 d
0.4 e
6.8 f
6.9 g
2.0 h
0.1 i
1.9 j
0.0 a
-3.3 b
2.7 c
1.8 d
5.8 e
4.9 f
5.4 g
1.0 h
6.2 i
7.8 j
0.0 a
-2.7 b
0.9 c
1.7 d
4.5 e
4.6 f
5.3 g
0.9 h
4.3 i
5.2 j
0.0 a
-2.3 b
0.9 c
1.8 d
4.4 e
4.4 f
5.1 g
0.4 h
3.6 i
4.5 j
0.0 a
-1.6 b
8.4 c
3.3 d
11.0 e
6.1 f
7.0 g
2.3 h
11.6 i
12.3 j
0.0 a
1.0 c
1.3 d
3.4 e
3.5 f
4.1 g
-1.1 h
2.4 i
3.5 j

  b
  c
  d
  e
  f
  g
  h
  i
  j
 
B3LYPultrafine         0.0 a
-3.0 b
-4.3 c
1.4 d
-1.5 e
4.0 f
4.6 g
-0.4 h
-1.9 i
-0.8 j
                   
B3PW91 0.0 a
0.3 b
-16.4 c
4.1 d
-14.4 e
4.4 f
6.1 g
0.8 h
-17.5 i
-19.2 j
0.0 a
-9.5 b
-11.4 c
1.9 d
-0.7 e
11.7 f
14.8 g
14.8 h
7.4 i
11.6 j
0.0 a
-0.4 b
-0.2 c
7.8 d
10.3 e
14.0 f
15.4 g
16.4 h
14.1 i
15.3 j
0.0 a
-7.6 b
-10.7 c
-0.2 d
-6.1 e
5.5 f
6.9 g
2.9 h
-3.1 i
-0.1 j
0.0 a
-4.9 c
1.4 d
-1.7 e
4.7 f
5.3 g
0.5 h
-2.0 i
-0.6 j
0.0 a
-3.7 b
-0.6 c
1.5 d
3.0 e
4.8 f
5.6 g
1.3 h
3.1 i
4.3 j
0.0 a
-3.8 b
-0.2 c
1.6 d
3.7 e
5.4 f
6.3 g
1.7 h
3.7 i
5.1 j
0.0 a
-3.9 b
-4.0 c
1.9 d
-0.4 e
5.6 f
6.0 g
-0.1 i
2.0 j
0.0 a
-3.6 b
3.0 c
2.2 d
7.2 e
6.1 f
7.0 g
3.2 h
8.3 i
10.1 j

NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-4.5 b
5.5 c
1.1 d
8.8 e
4.5 f
5.7 g
1.1 h
9.7 i
10.7 j
0.0 a
-2.9 b
1.0 c
1.3 d
4.1 e
4.1 f
5.2 g
0.1 h
3.2 i
4.4 j
0.0 a
-2.7 b
6.6 c
1.9 d
10.7 e
5.3 f
6.4 g
2.1 h
11.0 i
12.7 j
 
mPW1PW91 0.0 a
0.6 b
-15.4 c
4.6 d
-12.4 e
5.3 f
7.2 g
2.7 h
-14.7 i
-16.6 j
0.0 a
-9.4 b
-10.5 c
2.5 d
1.9 e
16.5 g
18.1 h
11.4 i
15.5 j
0.0 a
-2.3 b
-1.4 c
6.4 d
10.5 e
13.4 f
16.1 g
17.2 h
15.4 i
16.5 j
0.0 a
-7.2 b
-9.9 c
0.4 d
-4.2 e
6.8 f
8.3 g
5.2 h
-0.5 i
2.5 j
0.0 a
-3.6 b
-4.3 c
1.8 d
0.2 e
5.7 f
6.5 g
2.8 h
0.8 i
2.1 j
0.0 a
-3.5 b
0.1 c
1.9 d
5.1 e
5.9 f
6.9 g
3.6 h
6.0 i
7.1 j
0.0 a
-3.6 b
0.6 c
2.0 d
5.7 e
6.5 f
7.5 g
4.0 h
6.6 i
8.0 j
0.0 a
-3.7 b
-3.3 c
2.3 d
1.7 e
6.7 f
7.3 g
4.0 h
2.8 i
4.8 j
0.0 a
-3.4 b
3.8 c
2.6 d
9.2 e
7.2 f
8.1 g
5.2 h
11.1 i
12.7 j
0.0 a
-2.7 b
1.0 c
2.1 d
5.8 e
5.9 f
6.9 g
3.2 h
6.2 i
7.2 j
  0.0 a
-4.5 b
6.2 c
1.5 d
5.6 f
7.1 g
3.5 h
12.6 i
13.6 j
0.0 a
-2.4 b
1.9 c
2.0 d
6.3 e
5.4 f
6.6 g
2.4 h
6.0 i
7.1 j
0.0 a
-2.7 b
7.1 c
2.2 d
12.2 e
6.2 f
7.5 g
4.0 h
13.3 i
14.9 j
 
PBEPBE 0.0 a
-0.7 b
-18.9 c
3.7 d
-15.5 e
5.5 f
7.8 g
4.5 h
-15.6 i
-17.3 j
0.0 a
-10.7 b
-12.3 c
0.9 d
-0.5 e
11.9 f
15.8 g
16.9 h
9.9 i
14.0 j
0.0 a
-3.5 b
-3.4 c
4.7 d
8.2 e
12.4 f
15.8 g
16.9 h
14.2 i
15.5 j
0.0 a
-8.2 b
-11.4 c
-0.5 d
-5.1 e
6.8 f
8.8 g
6.3 h
0.1 i
3.1 j

  b
  c
  d
  e
  f
  g
  h
  i
  j
0.0 a
-4.4 b
-2.1 c
1.0 d
3.3 e
5.9 f
7.5 g
4.7 h
5.7 i
6.8 j
0.0 a
-4.5 b
-1.8 c
1.2 d
3.8 e
6.7 f
8.3 g
5.0 h
6.0 i
7.6 j
0.0 a
-4.7 b
-5.4 c
1.3 d
-0.4 e
6.6 f
7.7 g
4.7 h
1.9 i
4.3 j
0.0 a
0.6 b
6.2 c
6.6 d
11.9 e
12.2 f
13.6 g
11.3 h
15.2 i
17.1 j

  b
  c
  d
  e
  f
  g
  h
  i
  j
0.0 a
-3.2 b
-0.7 c
1.6 d
5.4 e
6.6 f
8.4 g
5.7 h
7.2 i
8.4 j
0.0 a
-5.4 b
3.7 c
0.3 d
8.7 e
5.3 f
7.2 g
4.3 h
11.8 i
12.7 j
0.0 a
-3.3 b
-0.5 c
1.2 d
4.4 e
5.7 f
7.4 g
4.0 h
5.6 i
7.0 j
0.0 a
-3.5 b
4.9 c
1.4 d
10.7 e
6.3 f
8.0 g
5.3 h
13.2 i
14.9 j
 
PBEPBEultrafine         0.0 a
-4.4 b
0.7 d
-1.4 e
5.7 f
7.1 g
3.8 h
0.8 i
2.1 j
                   
Moller Plesset perturbation MP2 0.0 a
1.4 b
-10.0 c
6.7 d
-4.2 e
8.3 f
10.1 g
6.6 h
-6.0 i
-8.2 j
0.0 a
-5.3 b
-9.1 c
7.6 d
8.9 e
19.8 f
22.8 g
27.4 h
20.7 i
23.1 j
0.0 a
-1.7 b
-0.9 c
9.8 d
16.7 e
20.2 f
23.4 g
27.9 h
25.4 i
26.8 j
0.0 a
-4.4 b
-8.2 c
5.6 d
5.1 e
15.4 f
17.3 g
18.7 h
12.8 i
15.1 j
  0.0 a
-2.8 b
3.1 c
6.4 d
16.1 e
15.9 f
17.6 g
19.8 h
22.7 i
24.8 j
  0.0 a
-3.4 b
-8.6 c
8.3 d
7.6 e
19.5 f
21.2 g
25.2 h
15.5 i
18.6 j
0.0 a
-2.9 b
9.0 c
7.5 d
24.3 e
18.4 f
20.2 g
24.6 h
32.5 i
35.3 j
0.0 a
-2.4 b
0.5 c
7.0 d
16.6 e
17.6 f
19.8 g
24.3 h
24.2 i
26.1 j
  0.0 a
-3.4 b
11.1 c
6.9 d
25.5 e
16.8 f
18.9 g
22.0 h
33.5 i
34.9 j
     
MP2=FULL         0.0 a
-2.9 b
-5.4 c
7.2 d
9.0 e
17.1 f
19.0 g
21.3 h
15.3 i
17.6 j
    0.0 a
-3.3 b
-8.3 c
8.6 d
6.1 e
19.9 f
21.6 g
25.9 h
16.4 i
19.5 j
0.0 a
-2.8 b
9.5 c
7.7 d
25.2 e
18.8 f
20.6 g
25.3 h
33.7 i
36.5 j
           
MP3         0.0 a
-1.5 b
-1.3 c
5.8 d
8.3 e
12.0 f
13.1 g
12.5 h
11.4 i
12.4 j
                   
Quadratic configuration interaction QCISD  
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 0.0 a
0.6 b
0.4 c
5.3 d
4.3 e
6.0 f
5.9 g
0.9 h
1.8 i
2.9 j
0.0 a
2.0 b
4.6 c
6.0 d
7.9 e
5.9 f
4.8 g
-0.4 h
4.5 i
4.8 j
0.0 a
-1.5 b
-0.7 c
3.7 d
1.8 e
5.2 f
5.1 g
-1.1 h
-1.1 i
0.9 j
0.0 a
0.3 b
2.4 c
4.9 d
4.5 e
4.9 f
3.7 g
-2.9 h
0.1 i
0.9 j
0.0 a
-2.7 b
-2.1 c
3.3 d
1.3 e
4.7 f
5.0 g
-1.0 h
-0.4 i
0.8 j
0.0 a
-3.1 b
-2.8 c
3.1 d
0.9 e
5.0 f
5.3 g
-0.6 h
-0.7 i
0.8 j
density functional B1B95 0.0 a
-3.4 b
-7.9 c
2.9 d
-0.6 e
7.6 f
8.2 g
7.9 h
2.2 i
4.5 j
0.0 a
-0.7 b
-3.2 c
4.2 d
3.9 e
8.1 f
8.5 g
8.1 h
5.7 i
6.8 j
       
B3LYP 0.0 a
-2.6 b
-8.4 c
2.4 d
-3.8 e
6.1 f
6.5 g
4.3 h
-2.2 i
-0.1 j
0.0 a
-0.9 b
-3.6 c
3.6 d
1.5 e
6.5 f
6.4 g
4.2 h
2.1 i
3.2 j
0.0 a
-2.4 b
-8.0 c
2.9 d
-4.6 e
7.5 f
8.2 g
4.0 h
-3.8 i
-0.9 j
0.0 a
-5.5 c
2.1 d
-1.9 e
5.5 f
5.5 g
1.1 h
-2.4 i
-0.8 j
0.0 a
-5.4 b
-11.8 c
0.4 d
-7.6 e
4.9 f
5.7 g
2.4 h
-5.0 i
-3.1 j
0.0 a
-6.0 b
-12.5 c
0.1 d
-8.4 e
4.8 f
5.8 g
2.7 h
-6.0 i
-3.6 j
Moller Plesset perturbation MP2 0.0 a
0.3 b
-1.8 c
9.2 d
12.6 e
18.2 f
19.5 g
24.0 h
22.4 i
24.3 j
0.0 a
-0.1 b
1.4 c
9.9 d
16.1 e
20.0 f
21.7 g
26.1 h
26.1 i
27.5 j
0.0 a
-2.0 b
-4.2 c
9.0 d
12.6 e
20.5 f
23.0 g
28.0 h
23.2 i
26.3 j
0.0 a
-1.1 b
-3.7 c
11.0 d
15.0 e
22.5 f
24.2 g
29.9 h
25.4 i
27.9 j
0.0 a
-3.0 b
-6.0 c
6.9 d
8.7 e
16.9 f
18.8 g
23.6 h
20.1 i
21.7 j
0.0 a
-4.3 b
-7.5 c
6.6 d
7.9 e
17.4 f
19.6 g
24.7 h
19.8 i
22.1 j

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
1.1 b
748.0 c
733.5 d
77.0 e
752.8 f
28.9 g
460.5 h
730.9 i
712.4 j
0.0 a
0.6 b
671.6 c
668.2 d
66.9 e
688.7 f
30.0 g
423.0 h
653.4 i
641.1 j
 
MP2FC// B3LYP/6-31G* 0.0 a
-4.0 b
11.8 c
6.6 d
25.5 e
16.1 f
17.8 g
20.7 h
33.0 i
34.6 j
   
MP2FC// MP2FC/6-31G*     0.0 a
-4.3 b
9.6 c
6.8 d
27.9 e
19.1 f
22.2 g
27.3 h
39.1 i
41.3 j
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.