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

Isomers of C4H8

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCH2CH3 106989 1-Butene 16.4 sketch of 1-Butene
b CH2C(CH3)CH3 115117 1-Propene, 2-methyl- 0.0 sketch of 1-Propene, 2-methyl-
c C4H8 287230 cyclobutane 49.0 sketch of cyclobutane
d CH3CHCHCH3 590181 2-Butene, (Z)-   sketch of 2-Butene, (Z)-
e C4H8 594116 methylcyclopropane   sketch of methylcyclopropane
f CH3CHCHCH3 624646 2-Butene, (E)-   sketch of 2-Butene, (E)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 18.4 a
0.0 b
11.9 d
50.8 e
5.7 f
G2MP2 18.7 a
0.0 b
12.4 d
48.0 e
6.3 f
G2 18.7 a
0.0 b
12.2 d
48.3 e
6.0 f
G3 18.5 a
0.0 b
11.4 d
49.6 e
5.4 f
G3B3 18.0 a
0.0 b
11.1 d
49.2 e
5.2 f
G3MP2 18.2 a
0.0 b
11.0 d
5.5 f
CBS-Q 17.3 a
0.0 b
55.0 c
10.8 d
46.0 e
2.6 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 16.0 a
0.0 b
-62.6 c
6.5 d
-3.1 e
-0.7 f
12.0 a
0.0 b
48.0 c
9.1 d
66.9 e
2.2 f
12.0 a
0.0 b
48.0 c
9.1 d
66.9 e
2.2 f
15.0 a
0.0 b
62.2 c
8.0 d
64.3 e
1.2 f
13.6 a
0.0 b
8.0 d
43.3 e
0.7 f
13.8 a
0.0 b
45.3 c
8.1 d
43.3 e
0.9 f
12.7 a
0.0 b
51.8 c
8.8 d
47.5 e
2.0 f
12.6 a
0.0 b
49.4 c
8.3 d
49.1 e
1.1 f
13.1 a
0.0 b
52.3 c
8.7 d
48.7 e
1.6 f
14.6 a
0.0 b
48.0 c
9.0 d
45.2 e
1.5 f

0.0 b
57.0 c
9.5 d
2.4 f
12.4 a
0.0 b
8.9 d
51.5 e
2.0 f
13.7 a
0.0 b
51.6 c
8.5 d
48.7 e
1.1 f
13.4 a
0.0 b
56.6 c
9.0 d
50.6 e
1.9 f
12.9 a
0.0 b
51.2 c
9.5 d
49.9 e
2.4 f
13.4 a
0.0 b
57.6 c
9.1 d
51.5 e
2.1 f

0.0 b
56.6 c
9.0 d
1.9 f
density functional LSDA 20.7 a
0.0 b
-58.9 c
3.5 d
-6.1 e
0.8 f
20.3 a
0.0 b
15.9 c
6.7 d
39.4 e
4.2 f
20.3 a
0.0 b
15.9 c
6.7 d
39.4 e
4.2 f
23.7 a
0.0 b
30.0 c
6.8 d
36.6 e
3.4 f
23.9 a
0.0 b
15.4 c
7.4 d
18.9 e
3.7 f
23.7 a
0.0 b
16.3 c
7.0 d
18.9 e
3.5 f
22.4 a
0.0 b
20.2 c
7.6 d
20.1 e
4.1 f
21.5 a
0.0 b
19.7 c
7.0 d
22.1 e
3.4 f
22.1 a
0.0 b
22.6 c
7.1 d
21.9 e
4.0 f
24.6 a
0.0 b
18.0 c
8.1 d
19.1 e
4.5 f
 
NC
NC
22.6 a
0.0 b
16.7 c
6.6 d
20.1 e
3.4 f
22.9 a
0.0 b
26.1 c
7.4 d
22.2 e
4.3 f
22.9 a
0.0 b
18.5 c
8.4 d
19.6 e
5.3 f

NC
NC

0.0 b
26.1 c
7.4 d
4.3 f
SVWN   20.3 a
0.0 b
6.7 d
39.4 e
4.2 f
    23.9 a
0.0 b
7.4 d
18.9 e
3.7 f

NC
NC
22.4 a
0.0 b
7.6 d
20.1 e
4.1 f

NC
NC

NC
NC

NC
NC
  22.0 a
0.0 b
7.3 d
4.1 f

NC
NC

NC
NC

NC
NC

NC
NC
 
BLYP 16.1 a
0.0 b
-24.8 c
4.0 d
25.0 e
-1.1 f
13.9 a
0.0 b
47.3 c
6.0 d
68.7 e
0.3 f
13.9 a
0.0 b
47.3 c
6.0 d
68.7 e
0.3 f
17.6 a
0.0 b
65.0 c
6.3 d
67.6 e
0.3 f
17.8 a
0.0 b
53.8 c
6.7 d
52.4 e
0.6 f
17.3 a
0.0 b
54.2 c
6.3 d
52.0 e
0.2 f
16.0 a
0.0 b
59.2 c
6.8 d
54.0 e
0.7 f
15.4 a
0.0 b
58.1 c
5.8 d
55.6 e
-0.3 f
15.6 a
0.0 b
60.1 c
6.0 d
54.9 e
0.3 f
18.2 a
0.0 b
56.8 c
7.3 d
52.9 e
1.3 f
 
NC
NC
16.0 a
0.0 b
54.2 c
6.0 d
53.0 e
0.0 f
15.9 a
0.0 b
64.4 c
6.2 d
55.9 e
0.3 f

0.0 b
54.9 c
7.3 d
1.6 f

NC
NC

0.0 b
64.4 c
6.2 d
0.3 f
B1B95 17.4 a
0.0 b
-49.4 c
4.2 d
-4.1 e
-0.9 f
15.4 a
0.0 b
24.9 c
7.3 d
47.0 e
2.5 f
15.4 a
0.0 b
24.9 c
7.3 d
47.0 e
2.5 f
18.3 a
0.0 b
39.6 c
5.7 d
45.0 e
1.0 f
16.6 a
0.0 b
24.8 c
5.9 d
23.1 e
1.1 f
18.1 a
0.0 b
27.0 c
5.7 d
54.1 e
1.0 f
17.0 a
0.0 b
31.1 c
6.1 d
26.7 e
1.7 f
16.8 a
0.0 b
3.2 c
6.0 d
29.5 e
1.1 f
17.3 a
0.0 b
32.9 c
6.4 d
29.1 e
1.6 f
19.0 a
0.0 b
28.6 c
6.7 d
24.6 e
1.8 f
 
NC
NC
17.5 a
0.0 b
28.6 c
5.7 d
25.9 e
0.9 f
15.6 a
0.0 b
34.6 c
6.9 d
27.3 e
2.0 f
15.8 a
0.0 b
28.3 c
7.2 d
25.2 e
2.5 f
17.9 a
0.0 b
35.4 c
7.1 d
27.8 e

0.0 b
34.6 c
6.9 d
2.0 f
B3LYP 16.7 a
0.0 b
-37.9 c
4.6 d
14.8 e
-0.7 f
14.2 a
0.0 b
41.3 c
6.8 d
62.7 e
1.2 f
14.2 a
0.0 b
41.2 c
6.8 d
62.7 e
1.2 f
17.7 a
0.0 b
57.5 c
6.7 d
60.9 e
0.8 f
17.6 a
0.0 b
44.8 c
7.0 d
44.3 e
0.9 f
17.4 a
0.0 b
45.5 c
6.8 d
44.0 e
0.8 f
16.0 a
0.0 b
50.6 c
7.2 d
46.3 e
1.3 f
15.7 a
0.0 b
50.1 c
6.5 d
48.4 e
0.5 f
15.9 a
0.0 b
52.4 c
6.8 d
47.8 e
1.1 f
18.3 a
0.0 b
48.7 c
7.8 d
45.3 e
1.6 f

0.0 b
57.2 c
7.4 d
1.8 f
15.6 a
0.0 b
56.0 c
6.9 d
50.1 e
1.3 f
NC
NC
NC
NC
16.3 a
0.0 b
56.6 c
7.0 d
48.9 e
1.2 f
16.2 a
0.0 b
48.3 c
7.9 d
45.8 e
2.3 f
16.4 a
0.0 b
57.5 c
7.1 d
49.5 e
1.6 f

0.0 b
56.6 c
7.0 d
1.2 f
B3LYPultrafine  
NC
NC
    17.6 a
0.0 b
44.6 c
7.1 d
44.2 e
0.9 f

NC
NC

0.0 b
50.5 c
46.2 e

NC
NC
     
NC
NC

NC
NC

0.0 b
56.5 c
7.0 d
48.8 e
1.2 f

NC
NC
16.3 a
0.0 b
57.3 c
7.2 d
49.4 e
1.5 f
 
B3PW91 17.2 a
0.0 b
-48.1 c
4.5 d
4.4 e
-1.1 f
14.7 a
0.0 b
26.5 c
6.9 d
49.3 e
1.5 f
14.7 a
0.0 b
26.5 c
6.9 d
49.3 e
1.5 f
18.0 a
0.0 b
42.6 c
6.2 d
47.1 e
0.5 f
17.9 a
0.0 b
29.0 c
6.4 d
29.3 e
0.6 f
17.8 a
0.0 b
30.0 c
6.2 d
29.2 e
0.5 f
16.7 a
0.0 b
34.0 c
6.6 d
30.9 e
1.1 f
16.3 a
0.0 b
33.8 c
6.2 d
33.3 e
0.4 f
16.8 a
0.0 b
36.4 c
6.4 d
33.0 e
1.0 f
18.6 a
0.0 b
32.6 c
7.1 d
30.5 e
1.2 f
 
NC
NC
17.1 a
0.0 b
31.8 c
6.0 d
31.4 e
0.4 f
17.3 a
0.0 b
39.7 c
6.6 d
33.8 e
1.0 f

0.0 b
32.5 c
7.3 d
1.9 f

0.0 b
40.2 c
6.7 d

0.0 b
39.7 c
6.6 d
1.0 f
mPW1PW91 17.5 a
0.0 b
-53.1 c
4.8 d
0.8 e
-0.7 f
10.9 a
0.0 b
22.7 c
7.4 d
42.6 e
2.2 f
14.8 a
0.0 b
22.4 c
7.3 d
46.3 e
2.2 f
18.1 a
0.0 b
38.5 c
6.5 d
44.2 e
1.1 f
14.0 a
0.0 b
24.8 c
6.7 d
22.3 e
1.0 f
14.0 a
0.0 b
26.0 c
6.5 d
22.2 e
1.0 f
12.9 a
0.0 b
30.3 c
7.0 d
24.2 e
1.7 f
12.7 a
0.0 b
29.8 c
6.6 d
26.6 e
0.9 f
17.1 a
0.0 b
32.6 c
6.8 d
30.2 e
1.5 f
18.7 a
0.0 b
28.6 c
7.4 d
27.4 e
1.7 f
 
NC
NC
13.4 a
0.0 b
28.3 c
6.4 d
24.8 e
0.9 f
13.8 a
0.0 b
35.9 c
7.0 d
27.2 e
1.6 f

0.0 b
29.0 c
7.6 d
28.9 e
2.4 f

NC
NC

0.0 b
35.9 c
7.0 d
1.6 f
M06-2X
NC
NC

NC
NC
18.0 a
0.0 b
34.1 c
8.2 d
24.4 e
4.0 f

NC
NC
18.0 a
0.0 b
8.2 d
24.4 e
4.0 f

NC
NC

NC
NC

NC
NC

NC
NC

0.0 b
36.7 c
8.6 d
24.4 e
 
NC
NC

NC
NC

0.0 b
43.8 c
8.3 d
28.0 e

NC
NC

0.0 b
44.7 c
8.5 d
28.7 e
 
PBEPBE 17.7 a
0.0 b
-40.7 c
3.9 d
8.9 e
-0.8 f
15.6 a
0.0 b
26.3 c
6.5 d
49.9 e
1.8 f
15.5 a
0.0 b
26.3 c
6.5 d
49.9 e
1.8 f
19.0 a
0.0 b
44.4 c
6.0 d
48.5 e
0.9 f
19.2 a
0.0 b
31.5 c
6.3 d
31.4 e
1.0 f
18.9 a
0.0 b
32.2 c
6.0 d
31.1 e
0.9 f
17.6 a
0.0 b
36.4 c
6.6 d
32.6 e
1.5 f
17.2 a
0.0 b
35.2 c
5.9 d
34.5 e
0.7 f
17.7 a
0.0 b
37.6 c
6.1 d
34.1 e
1.2 f
19.8 a
0.0 b
34.0 c
7.0 d
31.7 e
1.7 f

0.0 b
41.4 c
6.8 d
2.0 f

NC
NC
18.0 a
0.0 b
32.9 c
5.7 d
32.5 e
0.7 f
18.2 a
0.0 b
40.9 c
6.4 d
34.7 e
1.5 f

0.0 b
33.7 c
7.1 d
32.0 e
2.2 f

0.0 b
41.7 c
6.6 d
35.2 e
1.8 f

0.0 b
40.9 c
6.4 d
1.5 f
PBEPBEultrafine  
NC
NC
   
0.0 b
31.3 c
6.4 d
31.3 e
1.0 f

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
18.4 a
0.0 b
6.8 d
23.6 e
1.4 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
HSEh1PBE
NC
NC
15.6 a
0.0 b
73.5 c
7.5 d
46.2 e
2.6 f

NC
NC

NC
NC
18.5 a
0.0 b
25.3 c
6.9 d
25.4 e
1.5 f

NC
NC
17.3 a
0.0 b
7.3 d
27.2 e
2.1 f

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
18.1 a
0.0 b
82.0 c
7.2 d
30.1 e
2.2 f

NC
NC

NC
NC
 
TPSSh  
NC
NC

NC
NC

NC
NC
16.9 a
0.0 b
29.2 c
6.1 d
28.6 e
0.7 f

NC
NC
15.5 a
0.0 b
34.0 c
6.2 d
30.0 e
1.2 f

NC
NC
  17.6 a
0.0 b
32.4 c
6.5 d
1.2 f
 
NC
NC

NC
NC
16.4 a
0.0 b
39.5 c
6.2 d
33.1 e
1.1 f

NC
NC

NC
NC
 
wB97X-D     14.9 a
0.0 b
25.6 c
8.3 d
49.4 e
3.9 f
  17.6 a
0.0 b
25.5 c
8.0 d
30.6 e
3.0 f
  16.5 a
0.0 b
31.2 c
8.2 d
32.8 e
3.6 f
  16.7 a
0.0 b
33.6 c
8.1 d
35.0 e
3.4 f
    14.3 a
0.0 b
28.2 c
7.2 d
31.8 e
3.3 f
16.5 a
0.0 b
48.7 c
8.2 d
32.8 e
3.6 f
17.2 a
0.0 b
36.7 c
8.0 d
35.8 e
3.4 f
  17.2 a
0.0 b
37.1 c
8.1 d
36.3 e
3.6 f
 
B97D3   15.0 a
0.0 b
45.3 c
7.8 d
66.1 e
3.3 f
    18.9 a
0.0 b
49.3 c
7.8 d
45.4 e
2.9 f
      17.5 a
0.0 b
55.4 c
7.5 d
48.3 e
3.1 f
            17.9 a
0.0 b
60.1 c
7.7 d
49.5 e
3.4 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 16.3 a
0.0 b
-19.1 c
6.9 d
34.4 e
0.6 f
15.1 a
0.0 b
52.9 c
11.6 d
71.0 e
5.5 f
15.1 a
0.0 b
52.8 c
11.6 d
71.0 e
5.5 f
18.6 a
0.0 b
66.4 c
11.7 d
66.8 e
5.1 f
17.7 a
0.0 b
33.7 c
10.7 d
31.4 e
4.0 f
17.2 a
0.0 b
33.2 c
10.6 d
31.0 e
4.2 f

NC
NC
16.3 a
0.0 b
33.0 c
10.8 d
32.5 e
4.5 f
16.3 a
0.0 b
32.8 c
10.9 d
31.7 e
4.9 f
18.9 a
0.0 b
30.8 c
11.3 d
29.9 e
5.6 f
  16.5 a
0.0 b
41.2 c
11.4 d
36.5 e
5.9 f
16.8 a
0.0 b
34.5 c
10.5 d
35.2 e
4.5 f
17.9 a
0.0 b
38.7 c
10.8 d
33.9 e
5.9 f
17.3 a
0.0 b
38.6 c
12.1 d
38.1 e
7.0 f
18.0 a
0.0 b
39.9 c
10.9 d
35.1 e

0.0 b
38.7 c
10.8 d
5.9 f
MP2=FULL NC
NC
NC
15.3 a
0.0 b
52.9 c
11.8 d
70.9 e
5.6 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
17.9 a
0.0 b
33.6 c
10.9 d
31.0 e
4.2 f
17.5 a
0.0 b
33.2 c
10.8 d
30.5 e
4.4 f
16.7 a
0.0 b
40.3 c
11.7 d
33.0 e
5.6 f
16.6 a
0.0 b
32.6 c
10.9 d
31.5 e
4.7 f
16.5 a
0.0 b
32.3 c
11.1 d
30.6 e
5.0 f
18.7 a
0.0 b
23.6 c
11.9 d
24.6 e
 
NC
NC
17.1 a
0.0 b
34.8 c
10.6 d
35.0 e
4.6 f
18.4 a
0.0 b
38.8 c
11.1 d
31.8 e
5.7 f
NC
NC
NC

0.0 b
37.2 c
11.7 d
33.2 e

NC
NC
MP3         16.2 a
0.0 b
35.7 c
9.5 d
35.4 e
2.9 f
 
NC
NC
       
NC
NC

NC
NC
       
MP3=FULL         16.4 a
0.0 b
35.6 c
9.7 d
35.1 e
3.0 f
  15.1 a
0.0 b
41.7 c
10.5 d
37.2 e
4.2 f
       
NC
NC

NC
NC

NC
NC
     
MP4  
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
     
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC
17.4 a
0.0 b
8.4 d
41.2 e
2.2 f

NC
NC
 
NC
NC
 
0.0 b
43.6 c
9.1 d
41.7 e
 
NC
NC

NC
NC
16.8 a
0.0 b
51.7 c
8.6 d
45.6 e
3.2 f

NC
NC

0.0 b
52.7 c
8.7 d
46.4 e
 
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
   
B2PLYP=FULLultrafine        
0.0 b
41.9 c
7.6 d
1.1 f
                       
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
NC
15.9 a
0.0 b
33.8 c
33.3 e
    NC
NC
NC
                 
CISD   NC
NC
NC
NC
NC
NC
NC
NC
NC
15.9 a
0.0 b
34.7 c
34.4 e
    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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   13.4 a
0.0 b
54.7 c
10.6 d
77.2 e
4.6 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
15.6 a
0.0 b
39.7 c
9.4 d
40.4 e
2.9 f
15.1 a
0.0 b
39.0 c
9.5 d
39.8 e
3.2 f
14.4 a
0.0 b
44.9 c
10.4 d
41.8 e
4.2 f
14.3 a
0.0 b
38.2 c
9.6 d
41.0 e
3.3 f
14.2 a
0.0 b
37.8 c
10.0 d
40.0 e
3.8 f
16.4 a
0.0 b
36.2 c
10.1 d
38.6 e
 
NC
NC
NC
NC
NC
NC
NC

0.0 b
43.5 c
9.7 d
42.4 e

NC
NC
   
QCISD(T)         NC
NC
NC
              NC
NC

NC
NC
     
QCISD(T)=FULL        
NC
NC
             
NC
NC
       
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
15.6 a
0.0 b
36.8 c
9.3 d
37.3 e
2.7 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
   
CCSD         15.6 a
0.0 b
39.0 c
9.4 d
39.8 e
       
0.0 b
35.7 c
10.1 d
38.1 e
 
NC
NC

NC
NC

0.0 b
43.1 c
9.7 d
42.0 e

NC
NC
   
CCSD=FULL        
0.0 b
38.9 c
9.6 d
39.4 e
       
0.0 b
27.9 c
10.6 d
32.6 e
 
NC
NC

NC
NC

NC
NC

NC
NC
   
CCSD(T)         16.1 a
0.0 b
41.4 c
42.4 e
             
NC
NC
       
CCSD(T)=FULL        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 12.6 a
0.0 b
43.0 c
8.8 d
56.7 e
0.4 f
11.0 a
0.0 b
27.1 c
9.0 d
37.1 e
-0.2 f
14.4 a
0.0 b
51.6 c
9.0 d
62.7 e
2.5 f
12.7 a
0.0 b
43.4 c
9.1 d
48.7 e
2.1 f
15.3 a
0.0 b
57.6 c
9.1 d
68.0 e
3.5 f
15.4 a
0.0 b
57.1 c
9.2 d
67.8 e
3.6 f
density functional B1B95
0.0 b
14.3 c
5.3 d
-0.2 f

0.0 b
2.3 c
5.9 d
-0.1 f
       
B3LYP 15.1 a
0.0 b
36.6 c
7.4 d
51.3 e
0.4 f
14.7 a
0.0 b
27.7 c
7.9 d
36.6 e
0.4 f
16.5 a
0.0 b
47.5 c
7.8 d
59.8 e
2.1 f
15.7 a
0.0 b
43.0 c
8.0 d
47.9 e
2.0 f
19.0 a
0.0 b
51.2 c
8.3 d
62.1 e
4.2 f
19.0 a
0.0 b
51.3 c
8.3 d
62.1 e
4.1 f
Moller Plesset perturbation MP2 18.1 a
0.0 b
48.6 c
13.9 d
58.2 e
6.2 f
16.9 a
0.0 b
17.8 c
12.8 d
24.6 e
4.6 f
18.7 a
0.0 b
57.2 c
13.9 d
61.9 e
7.8 f
17.5 a
0.0 b
32.8 c
13.4 d
33.8 e
7.0 f
18.2 a
0.0 b
61.8 c
13.1 d
67.8 e
8.4 f
18.4 a
0.0 b
61.8 c
13.3 d
68.0 e
8.6 f

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
12.8 d
6.9 f

0.0 b
11.0 d
4.6 f

0.0 b
8.1 d
2.7 f

0.0 b
16.7 d
8.6 f
 
0.0 b
35.5 c
8.1 d
2.7 f
MP2FC// B3LYP/6-31G*
NC
NC
NC

0.0 b
10.5 d
4.3 f

0.0 b
10.6 d
5.4 f

0.0 b
13.0 d
6.8 f
 
0.0 b
38.7 c
10.6 d
5.4 f
MP2FC// MP2FC/6-31G*
0.0 b
41.7 c
12.5 d
7.1 f

0.0 b
35.0 c
10.6 d
4.7 f

0.0 b
39.1 c
10.7 d
5.8 f

0.0 b
13.1 d
7.1 f
17.8 a
0.0 b
40.7 c
11.0 d
6.4 f

0.0 b
39.1 c
10.7 d
5.8 f
MP4// HF/6-31G*
0.0 b
12.1 d
6.3 f

0.0 b
37.6 c
10.0 d
3.5 f

0.0 b
10.3 d
5.0 f
   
0.0 b
43.0 c
10.3 d
5.0 f
MP4// B3LYP/6-31G*  
0.0 b
10.1 d
3.9 f

0.0 b
10.0 d
4.9 f
   
0.0 b
43.2 c
10.0 d
4.9 f
MP4// MP2/6-31G*
0.0 b
44.5 c
11.2 d
5.7 f
 
0.0 b
10.0 d
5.2 f
   
0.0 b
44.4 c
10.0 d
5.2 f
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
38.4 c
9.9 d
3.4 f

NC
NC
NC
   
NC
NC
NC
CCSD(T)// HF/6-31G*  
0.0 b
10.3 d
3.9 f

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

0.0 b
39.0 c
9.5 d
3.1 f
       
CCSD(T)// B3LYP/6-31G*
NC
NC

0.0 b
9.9 d
3.6 f
       
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
43.9 c
4.7 f
   
0.0 b
43.9 c
4.7 f
CCSD// MP2FC/6-31G*
0.0 b
45.0 c
11.2 d
5.6 f

0.0 b
40.6 c
9.6 d
3.5 f

0.0 b
43.8 c
9.6 d
4.4 f

0.0 b
43.0 c
11.8 d
5.6 f
15.6 a
0.0 b
44.5 c
9.8 d
4.9 f

0.0 b
43.8 c
9.6 d
4.4 f
CCSD(T)// MP2FC/6-31G*
0.0 b
11.5 d
6.2 f

0.0 b
42.5 c
10.0 d
4.0 f

0.0 b
45.4 c
9.8 d
4.9 f

0.0 b
44.9 c
12.2 d
6.2 f
16.2 a
0.0 b
46.3 c
10.0 d
5.4 f

0.0 b
45.4 c
9.8 d
4.9 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.