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

Isomers of C4H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H8 594116 methylcyclopropane   sketch of methylcyclopropane
b CH2C(CH3)CH3 115117 1-Propene, 2-methyl- 0.0 sketch of 1-Propene, 2-methyl-
c CH3CHCHCH3 624646 2-Butene, (E)- 5.3 sketch of 2-Butene, (E)-
d CH3CHCHCH3 590181 2-Butene, (Z)- 10.0 sketch of 2-Butene, (Z)-
e CH2CHCH2CH3 106989 1-Butene 17.3 sketch of 1-Butene
f C4H8 287230 cyclobutane 46.2 sketch of cyclobutane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
-9.2 c
-4.7 d
PM3
0.0 b
-1.9 c
-1.0 d
-2.0 f
MNDOd
0.0 b
-12.9 c
-7.9 d
-41.4 f
composite G1 48.9 a
0.0 b
6.2 c
12.4 d
18.2 e
-257.8 f
G2MP2 46.1 a
0.0 b
6.8 c
12.9 d
18.5 e
-260.6 f
G2 46.5 a
0.0 b
6.5 c
12.8 d
18.5 e
-260.2 f
G3 47.8 a
0.0 b
5.9 c
11.9 d
18.3 e
-258.5 f
G3B3 47.4 a
0.0 b
5.7 c
11.5 d
17.9 e
53.1 f
G3MP2
0.0 b
6.0 c
11.6 d
18.0 e
-257.0 f
G4 46.2 a
0.0 b
6.3 c
12.1 d
NC
52.8 f
CBS-Q 346.3 a
0.0 b
3.1 c
10.8 d
319.3 e
354.1 f
Group additivity gaw
-13.0 c
molecular mechanics MM3
0.0 b
7.9 c
12.4 d
41.1 f

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -5.3 a
0.0 b
-0.3 c
7.0 d
15.6 e
-65.7 f
65.1 a
0.0 b
2.7 c
9.7 d
11.8 e
45.1 f
65.1 a
0.0 b
2.7 c
9.7 d
11.8 e
45.1 f
62.5 a
0.0 b
1.7 c
8.6 d
14.8 e
59.3 f
41.5 a
0.0 b
1.2 c
8.5 d
13.5 e
41.5 a
0.0 b
1.4 c
8.7 d
13.7 e
42.2 f
45.6 a
0.0 b
2.4 c
9.4 d
12.5 e
48.7 f
47.2 a
0.0 b
1.6 c
8.9 d
12.5 e
46.2 f
46.9 a
0.0 b
2.0 c
9.2 d
12.9 e
49.2 f
43.5 a
0.0 b
2.0 c
9.5 d
14.5 e
44.9 f

0.0 b
2.9 c
10.0 d
13.4 e
53.9 f
50.0 a
0.0 b
2.4 c
9.5 d
12.4 e
46.9 a
0.0 b
1.5 c
9.0 d
13.6 e
48.5 f
48.9 a
0.0 b
2.4 c
9.6 d
13.3 e
53.5 f

NC
48.2 a
0.0 b
2.8 c
10.2 d
12.8 e
48.2 f
49.8 a
0.0 b
2.5 c
9.7 d
13.3 e
54.5 f

NC

0.0 b
2.4 c
9.6 d
53.5 f
49.8 a
0.0 b
2.6 c
9.7 d
13.3 e
density functional LSDA NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
 
NC
NC
 
BLYP 22.7 a
0.0 b
-0.9 c
4.2 d
15.7 e
-28.2 f
67.0 a
0.0 b
0.7 c
6.3 d
13.7 e
44.3 f
67.0 a
0.0 b
0.7 c
6.3 d
13.7 e
44.3 f
65.7 a
0.0 b
0.7 c
6.7 d
17.4 e
62.1 f
50.6 a
0.0 b
0.9 c
7.1 d
17.7 e
50.6 f
50.2 a
0.0 b
0.6 c
6.7 d
17.2 e
51.0 f
52.2 a
0.0 b
1.1 c
7.2 d
15.8 e
55.9 f
53.8 a
0.0 b
0.1 c
6.3 d
15.2 e
54.9 f
53.1 a
0.0 b
0.6 c
6.5 d
15.3 e
56.9 f
51.2 a
0.0 b
1.6 c
7.7 d
18.1 e
53.7 f

NC
NC
NC
NC
51.2 a
0.0 b
0.4 c
6.4 d
15.8 e
51.1 f
54.1 a
0.0 b
0.7 c
6.6 d
15.7 e
61.2 f
 
0.0 b
2.0 c
8.0 d
15.7 e
51.8 f
NC
NC
NC
 
0.0 b
0.7 c
6.6 d
61.2 f
 
B1B95 -6.4 a
0.0 b
-0.7 c
4.4 d
14.7 e
-53.0 f
45.0 a
0.0 b
2.8 c
7.5 d
16.9 e
21.7 f
45.0 a
0.0 b
2.8 c
7.5 d
16.9 e
21.7 f
43.1 a
0.0 b
1.4 c
6.2 d
21.4 e
36.3 f
21.2 a
0.0 b
1.4 c
6.4 d
17.8 e
21.4 f
52.1 a
0.0 b
1.3 c
6.3 d
48.7 e
23.6 f
24.7 a
0.0 b
2.0 c
6.8 d
18.5 e
27.7 f
27.6 a
0.0 b
1.4 c
6.5 d
18.8 e
-0.2 f
27.1 a
0.0 b
1.9 c
6.9 d
19.3 e
29.5 f
22.7 a
0.0 b
2.1 c
7.2 d
19.8 e
25.3 f

NC
NC
NC
NC
24.0 a
0.0 b
1.2 c
6.1 d
18.1 e
25.3 f
25.3 a
0.0 b
2.2 c
7.3 d
17.5 e
31.3 f
  23.3 a
0.0 b
2.8 c
8.0 d
17.3 e
25.0 f
25.9 a
0.0 b
7.5 d
17.7 e
32.0 f
 
0.0 b
2.2 c
7.3 d
31.3 f
 
B3LYP 12.5 a
0.0 b
-0.4 c
4.9 d
16.2 e
-41.3 f
60.9 a
0.0 b
1.6 c
7.1 d
14.0 e
38.3 f
60.9 a
0.0 b
1.6 c
7.1 d
14.0 e
38.2 f
59.1 a
0.0 b
1.2 c
7.2 d
17.5 e
54.5 f
42.4 a
0.0 b
1.3 c
7.4 d
17.5 e
41.5 f
42.1 a
0.0 b
1.2 c
7.2 d
17.2 e
42.3 f
44.4 a
0.0 b
1.7 c
7.7 d
15.8 e
47.4 f
46.5 a
0.0 b
0.9 c
7.0 d
15.4 e
46.8 f
45.9 a
0.0 b
1.4 c
7.2 d
15.7 e
49.2 f
43.5 a
0.0 b
2.0 c
8.2 d
18.1 e
45.5 f

0.0 b
2.2 c
7.9 d
16.3 e
54.0 f
48.4 a
0.0 b
1.7 c
7.4 d
15.4 e
53.0 f
  a
  c
  d
  e
47.0 a
0.0 b
1.6 c
7.5 d
16.2 e
53.4 f

NC
44.1 a
0.0 b
2.7 c
8.7 d
16.1 e
45.2 f
47.7 a
0.0 b
2.0 c
7.6 d
16.2 e
54.3 f
 
0.0 b
1.6 c
7.5 d
53.4 f
 
B3LYPultrafine   NC
NC
NC
    42.4 a
0.0 b
1.3 c
7.4 d
17.5 e
41.5 f
NC
NC
NC
44.3 a
0.0 b
15.8 e
47.2 f
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
47.0 a
0.0 b
1.6 c
7.5 d
16.1 e
53.3 f
  NC
NC
NC
47.6 a
0.0 b
1.9 c
7.6 d
16.2 e
54.2 f
     
B3PW91 2.1 a
0.0 b
-0.9 c
4.8 d
16.7 e
-51.6 f
47.5 a
0.0 b
1.8 c
7.3 d
14.4 e
23.4 f
47.5 a
0.0 b
1.8 c
7.3 d
14.4 e
23.4 f
45.2 a
0.0 b
0.9 c
6.7 d
17.8 e
39.4 f
27.4 a
0.0 b
0.9 c
6.8 d
17.6 e
25.7 f
27.3 a
0.0 b
0.9 c
6.6 d
17.5 e
26.7 f
28.9 a
0.0 b
1.5 c
7.1 d
16.4 e
30.6 f
31.4 a
0.0 b
0.8 c
6.6 d
16.1 e
30.4 f
31.1 a
0.0 b
1.3 c
6.8 d
16.6 e
33.0 f
28.6 a
0.0 b
1.6 c
7.5 d
18.4 e
29.3 f

NC
NC
NC
NC
29.6 a
0.0 b
0.7 c
6.3 d
16.9 e
28.5 f
31.9 a
0.0 b
1.4 c
7.0 d
17.1 e
36.4 f
 
0.0 b
2.3 c
8.0 d
17.0 e
29.2 f

0.0 b
7.1 d
17.2 e
36.9 f
 
0.0 b
1.4 c
7.0 d
36.4 f
 
mPW1PW91 -1.5 a
0.0 b
-0.4 c
5.0 d
17.0 e
-56.6 f
40.7 a
0.0 b
2.6 c
7.7 d
10.7 e
19.6 f
44.7 a
0.0 b
2.5 c
7.7 d
14.6 e
19.6 f
42.5 a
0.0 b
1.5 c
6.9 d
18.0 e
35.8 f
20.4 a
0.0 b
1.4 c
7.1 d
13.8 e
21.5 f
20.3 a
0.0 b
1.4 c
6.9 d
13.8 e
22.7 f
22.3 a
0.0 b
2.0 c
7.5 d
12.7 e
26.9 f
24.7 a
0.0 b
1.3 c
7.0 d
12.5 e
26.4 f
28.3 a
0.0 b
1.9 c
7.2 d
16.8 e
29.2 f
25.6 a
0.0 b
2.1 c
7.8 d
18.6 e
25.3 f

NC
NC
NC
NC
22.9 a
0.0 b
1.3 c
6.7 d
13.2 e
25.0 f
25.3 a
0.0 b
2.0 c
7.4 d
13.6 e
32.6 f
  27.1 a
0.0 b
2.7 c
8.3 d
17.1 e
25.7 f
NC
NC
NC
 
0.0 b
2.0 c
7.4 d
32.6 f
 
M06-2X NC
NC
NC
NC
NC
NC
43.9 a
0.0 b
3.9 c
8.0 d
13.6 e
NC
NC
NC
22.5 a
0.0 b
4.3 c
9.0 d
18.0 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
22.6 a
0.0 b
9.5 d
18.9 e
33.5 f

  e
NC
NC
NC
NC
NC
NC
26.3 a
0.0 b
9.1 d
17.4 e
40.8 f
  NC
NC
NC
27.1 a
0.0 b
9.4 d
17.7 e
41.6 f
     
PBEPBE 6.6 a
0.0 b
-0.6 c
4.1 d
17.3 e
-44.3 f
48.1 a
0.0 b
2.1 c
6.7 d
15.3 e
23.1 f
48.1 a
0.0 b
2.1 c
6.7 d
15.3 e
23.1 f
46.7 a
0.0 b
1.3 c
6.4 d
18.8 e
41.2 f
29.5 a
0.0 b
1.4 c
6.7 d
19.0 e
28.1 f
29.3 a
0.0 b
1.2 c
6.4 d
18.8 e
28.9 f
30.7 a
0.0 b
1.8 c
7.0 d
17.4 e
33.0 f
32.6 a
0.0 b
1.0 c
6.3 d
17.0 e
31.8 f
32.2 a
0.0 b
1.5 c
6.5 d
17.4 e
34.3 f
29.9 a
0.0 b
2.1 c
7.3 d
19.6 e
30.7 f

  e
  f
NC
NC
NC
30.7 a
0.0 b
1.0 c
6.0 d
17.8 e
29.6 f
32.9 a
0.0 b
1.8 c
6.8 d
18.0 e
37.6 f
  30.2 a
0.0 b
2.5 c
7.7 d
17.8 e
30.4 f
33.3 a
0.0 b
2.1 c
7.0 d
18.0 e
38.4 f
 
0.0 b
1.8 c
6.8 d
37.6 f
 
PBEPBEultrafine   NC
NC
NC
    29.5 a
0.0 b
1.3 c
6.7 d
19.0 e
28.0 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
     
PBE1PBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
21.7 a
0.0 b
1.8 c
7.2 d
18.2 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
     
HSEh1PBE NC
NC
NC
44.4 a
0.0 b
2.9 c
7.8 d
15.3 e
70.4 f
NC
NC
NC
NC
NC
NC
23.5 a
0.0 b
1.9 c
7.3 d
18.3 e
22.0 f
NC
NC
NC
25.3 a
0.0 b
2.5 c
7.7 d
17.1 e
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
28.2 a
0.0 b
2.5 c
7.7 d
17.9 e
78.7 f
  NC
NC
NC
NC
NC
NC
     
TPSSh
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
26.7 a
0.0 b
1.0 c
6.4 d
16.7 e
25.9 f
NC
NC
NC
28.1 a
0.0 b
1.5 c
6.6 d
15.3 e
30.6 f
NC
NC
NC

NC

0.0 b
1.5 c
6.9 d
17.4 e
29.2 f

NC
NC
NC
NC
NC
NC
NC
31.2 a
0.0 b
1.4 c
6.6 d
16.2 e
36.1 f
  NC
NC
NC
NC
NC
NC
     
wB97X-D
NC
NC

NC
NC
47.4 a
0.0 b
4.3 c
8.9 d
14.5 e
22.5 f

NC
NC
28.7 a
0.0 b
3.5 c
8.7 d
17.4 e
22.2 f

NC
NC
30.8 a
0.0 b
4.0 c
9.0 d
16.3 e
27.9 f

NC
NC
33.1 a
0.0 b
3.9 c
8.8 d
16.4 e
30.3 f

NC
NC

NC
34.7 a
0.0 b
3.8 c
8.8 d
16.1 e
33.1 f
30.8 a
0.0 b
4.0 c
9.0 d
16.3 e
45.5 f
33.8 a
0.0 b
3.9 c
8.9 d
16.9 e
33.4 f
 
NC
NC
34.3 a
0.0 b
4.1 c
9.1 d
17.0 e
33.9 f
     
B97D3
NC
64.3 a
0.0 b
3.7 c
8.3 d
14.8 e

NC

NC
43.5 a
0.0 b
3.3 c
8.3 d
18.7 e
45.9 f

NC
44.9 a
0.0 b
3.7 c
8.5 d
17.2 e

NC
46.3 a
0.0 b
3.4 c
8.0 d
17.2 e
52.0 f

NC
46.8 a
0.0 b
4.1 c
8.7 d
17.8 e
56.3 f
49.4 a
0.0 b
3.5 c
8.1 d
17.0 e

NC
47.1 a
0.0 b
3.5 c
8.1 d
17.7 e
55.9 f
 
NC
47.6 a
0.0 b
3.8 c
8.3 d
17.7 e
56.8 f
     
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 32.1 a
0.0 b
0.9 c
7.2 d
15.8 e
-22.7 f
69.1 a
0.0 b
6.0 c
12.2 d
14.9 e
49.5 f
69.1 a
0.0 b
6.0 c
12.2 d
14.9 e
49.5 f
64.7 a
0.0 b
5.6 c
12.4 d
18.4 e
62.9 f
29.4 a
0.0 b
4.4 c
11.3 d
17.4 e
30.1 f
28.9 a
0.0 b
4.6 c
11.3 d
16.9 e
29.6 f
  a
  e
  f
30.4 a
0.0 b
4.9 c
11.4 d
15.9 e
29.3 f
29.6 a
0.0 b
5.2 c
11.5 d
15.9 e
29.0 f
28.0 a
0.0 b
6.0 c
11.9 d
18.6 e
27.3 f

NC
34.5 a
0.0 b
6.1 c
12.1 d
16.0 e
37.7 f
33.3 a
0.0 b
4.9 c
11.0 d
16.5 e
30.9 f
32.0 a
0.0 b
6.2 c
11.3 d
17.7 e
35.2 f
  36.3 a
0.0 b
7.4 c
13.1 d
17.2 e
35.2 f
33.2 a
0.0 b
11.5 d
17.7 e
36.5 f
 
0.0 b
6.2 c
11.3 d
35.2 f
 
MP2=FULL NC
NC
NC
69.0 a
0.0 b
6.1 c
12.3 d
15.0 e
49.6 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
29.0 a
0.0 b
4.6 c
11.5 d
17.6 e
30.0 f
28.4 a
0.0 b
4.8 c
11.5 d
17.2 e
29.6 f
30.8 a
0.0 b
6.0 c
12.4 d
16.3 e
36.6 f
29.4 a
0.0 b
5.0 c
11.6 d
16.2 e
28.9 f
28.4 a
0.0 b
5.3 c
11.6 d
16.1 e
28.5 f
22.7 a
0.0 b
12.3 d
18.4 e
20.2 f

NC
NC
NC
NC
33.0 a
0.0 b
5.0 c
11.2 d
16.8 e
31.2 f
29.9 a
0.0 b
6.0 c
11.6 d
18.2 e
35.3 f
  NC
NC
NC
31.3 a
0.0 b
12.3 d
18.4 e
33.8 f
 
NC
NC
 
MP3         33.4 a
0.0 b
3.3 c
10.1 d
16.0 e
32.1 f
    a
  e
  f
     
NC
NC
NC
NC
NC
NC
NC

NC
NC
           
MP3=FULL  
NC
NC

NC
NC

NC
NC
33.0 a
0.0 b
3.5 c
10.2 d
16.2 e
32.1 f

NC
NC
35.0 a
0.0 b
4.6 c
11.1 d
14.7 e
38.1 f

NC
NC

NC
NC

NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
NC

NC
     
MP4   NC
NC
NC
NC
NC

NC
NC
  NC
NC
NC
      NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC

NC
     
MP4=FULL   NC
NC
    NC
NC
     
NC
      NC
NC
NC
NC
NC
NC
  NC        
B2PLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
39.3 a
0.0 b
2.6 c
8.9 d
17.2 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
39.9 a
0.0 b
9.6 d
18.1 e
40.4 f

NC
NC
NC
NC
NC
NC
NC
43.7 a
0.0 b
3.6 c
9.1 d
16.5 e
48.4 f
  NC
NC
NC
44.5 a
0.0 b
9.2 d
16.6 e
49.4 f
     
B2PLYP=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC

NC
     
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
NC
31.4 a
0.0 b
15.7 e
30.4 f
    NC
NC
NC
       
NC
             
CISD   NC
NC
NC
NC
NC
NC
NC
NC
NC
32.4 a
0.0 b
15.7 e
31.3 f
    NC
NC
NC
   
NC
 
NC
             
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   75.2 a
0.0 b
5.1 c
11.1 d
13.1 e
51.4 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
38.4 a
0.0 b
3.3 c
10.0 d
15.3 e
36.1 f
37.7 a
0.0 b
3.6 c
10.1 d
14.8 e
35.4 f
39.6 a
0.0 b
4.5 c
11.0 d
14.0 e
41.2 f
38.9 a
0.0 b
3.7 c
10.2 d
13.9 e
34.6 f
37.9 a
0.0 b
4.1 c
10.5 d
13.8 e
34.1 f
36.7 a
0.0 b
10.6 d
16.2 e
32.8 f

NC
NC
NC
NC
NC
NC
NC
NC
NC
40.4 a
0.0 b
10.2 d
40.0 f
  NC
NC
       
QCISD(T)         NC
NC
NC
   
NC
NC
   
NC

NC
NC
NC
NC
NC
 
NC
       
QCISD(T)=FULL         NC
NC
NC
 
NC
NC
          NC
NC
NC

NC
           
QCISD(TQ)        
NC
                             
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
35.3 a
0.0 b
3.1 c
9.9 d
15.3 e
33.3 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC

NC
     
CCSD         37.7 a
0.0 b
10.0 d
15.3 e
35.4 f

NC

NC

NC

NC
36.2 a
0.0 b
10.6 d
16.2 e
32.4 f
  NC
NC
NC
NC
NC
NC
40.0 a
0.0 b
10.2 d
39.7 f
  NC
NC
NC
       
CCSD=FULL         37.4 a
0.0 b
10.1 d
15.5 e
35.4 f
        30.7 a
0.0 b
11.1 d
15.9 e
24.6 f

NC
NC
NC
NC
NC
NC
NC
  a
  d
  e
  NC
NC
NC
       
CCSD(T)         40.3 a
0.0 b
15.8 e
37.8 f

NC
NC
 
NC
NC

NC

NC
 
NC
NC
NC
NC

NC
NC
 
NC
NC
       
CCSD(T)=FULL         NC
NC
NC
            NC
NC
NC
NC
NC
NC

NC
  NC
NC
NC
       
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 54.9 a
0.0 b
0.7 c
9.4 d
12.4 e
39.8 f
35.3 a
0.0 b
0.0 c
9.5 d
10.7 e
23.8 f
60.9 a
0.0 b
3.0 c
9.6 d
14.2 e
48.4 f
46.9 a
0.0 b
2.5 c
9.6 d
12.4 e
40.2 f
66.1 a
0.0 b
3.9 c
9.7 d
15.1 e
54.5 f
65.9 a
0.0 b
4.1 c
9.8 d
15.2 e
54.1 f
    49.6 a
0.0 b
2.5 c
9.6 d
13.4 e
54.6 f
density functional LSDA                
NC
BLYP                
NC
B1B95
0.0 b
-0.1 c
6.0 d
10.8 f

0.0 b
-0.1 c
6.6 d
-1.2 f
           
NC
B3LYP 49.4 a
0.0 b
0.6 c
7.8 d
14.8 e
33.3 f
34.7 a
0.0 b
0.6 c
8.3 d
14.4 e
24.3 f
58.0 a
0.0 b
2.5 c
8.2 d
16.3 e
44.4 f
46.1 a
0.0 b
2.3 c
8.4 d
15.5 e
39.7 f
60.3 a
0.0 b
4.6 c
8.7 d
18.8 e
48.0 f
60.2 a
0.0 b
4.6 c
8.7 d
18.8 e
48.2 f
    47.2 a
0.0 b
1.9 c
7.6 d
16.3 e
53.8 f
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
PBEPBE                 33.0 a
0.0 b
2.0 c
7.0 d
18.2 e
38.1 f
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D
-71587.7 e
-71589.2 f

-71681.4 e
-71691.8 f

-71624.9 e
-71616.7 f

-71731.0 e
-71726.0 f

NC
NC

NC
NC
   
NC
B97D3                
NC
Moller Plesset perturbation MP2 56.2 a
0.0 b
6.4 c
14.5 d
17.9 e
44.9 f
22.6 a
0.0 b
4.8 c
13.3 d
16.6 e
14.1 f
59.6 a
0.0 b
8.1 c
12.5 d
18.3 e
53.4 f
31.6 a
0.0 b
7.3 c
14.0 d
17.1 e
29.0 f
65.7 a
0.0 b
8.7 c
13.6 d
18.0 e
58.1 f
65.9 a
0.0 b
8.9 c
13.8 d
18.1 e
58.1 f
    31.7 a
0.0 b
6.5 c
11.6 d
17.9 e
35.2 f
MP2=FULL                
NC
MP3                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC
Configuration interaction CISD                
NC
Quadratic configuration interaction QCISD(T)                
NC
Coupled Cluster CCSD                
NC
CCSD=FULL                
NC
CCSD(T)                
NC

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 b
7.4 c
13.4 d

0.0 b
5.1 c
11.6 d

0.0 b
3.1 c
8.6 d

0.0 b
9.0 c
17.2 d

0.0 b
3.1 c
8.6 d
-279.6 f
MP2FC// B3LYP/6-31G*
NC
NC
NC

0.0 b
4.8 c
10.9 d

0.0 b
5.9 c
11.0 d

0.0 b
7.3 c
13.5 d

0.0 b
5.9 c
11.0 d
35.5 f
MP2FC// MP2FC/6-31G*
0.0 b
7.6 c
13.1 d
38.1 f

0.0 b
5.1 c
11.2 d
31.5 f

0.0 b
6.2 c
11.3 d
35.6 f

0.0 b
7.6 c
13.7 d

0.0 b
6.2 c
11.3 d
35.6 f
MP4// HF/6-31G*
0.0 b
6.8 c
12.7 d

0.0 b
3.9 c
10.5 d
-277.5 f

0.0 b
5.5 c
10.9 d
 
0.0 b
5.5 c
10.9 d
-272.1 f
MP4// B3LYP/6-31G*  
0.0 b
4.3 c
10.6 d

0.0 b
5.3 c
10.4 d
 
0.0 b
5.3 c
10.4 d
40.0 f
MP4// MP2/6-31G*
0.0 b
6.2 c
11.8 d
41.0 f
 
0.0 b
5.6 c
10.7 d
 
0.0 b
5.6 c
10.7 d
40.9 f
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
3.8 c
10.4 d
-276.7 f

NC
NC
NC
 
NC
NC
NC
CCSD(T)// HF/6-31G*  
0.0 b
4.3 c
10.9 d

NC
NC
NC
 
NC
NC
NC
CCSD// B3LYP/6-31G*
NC
NC
NC

0.0 b
3.6 c
10.0 d
35.9 f
     
CCSD(T)// B3LYP/6-31G*
NC
NC

0.0 b
4.1 c
10.4 d
     
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
5.1 c
40.8 f
 
0.0 b
5.1 c
40.8 f
CCSD// MP2FC/6-31G*
0.0 b
6.0 c
11.8 d
41.5 f

0.0 b
4.0 c
10.2 d
37.1 f

0.0 b
4.8 c
10.2 d
40.2 f

0.0 b
6.1 c
12.5 d
39.4 f

0.0 b
4.8 c
10.2 d
40.2 f
CCSD(T)// MP2FC/6-31G*
0.0 b
6.6 c
12.2 d

0.0 b
4.4 c
10.6 d
38.9 f

0.0 b
5.3 c
10.4 d
41.9 f

0.0 b
6.7 c
12.9 d
41.3 f

0.0 b
5.3 c
10.4 d
41.9 f
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.