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

Isomers of C4H6

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCHCH2 106990 1,3-Butadiene 0.0 sketch of 1,3-Butadiene
b CHCCH2CH3 107006 1-Butyne 54.4 sketch of 1-Butyne
c C4H6 157335 Bicyclo[1.1.0]butane   sketch of Bicyclo[1.1.0]butane
d CH3CCCH3 503173 2-Butyne 34.5 sketch of 2-Butyne
e CH2CCHCH3 590192 1,2-Butadiene 51.3 sketch of 1,2-Butadiene
f C4H6 822355 Cyclobutene 49.3 sketch of Cyclobutene
g C4H6 3100047 1-Methylcyclopropene 133.4 sketch of 1-Methylcyclopropene
h C4H6 6142730 Methylenecyclopropane 91.8 sketch of Methylenecyclopropane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
NC
NC
NC
NC
G2MP2
NC
NC
NC
NC
G2 0.0 a
41.6 b
107.0 c
114.7 g
G3 0.0 a
41.5 b
111.1 c
116.5 g
G3B3
NC
NC
NC
NC
NC
NC
NC
G4
NC
NC
CBS-Q 0.0 a
35.9 b
106.7 c
113.0 g

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 0.0 a
-18.1 b
57.8 c
-50.7 d
35.2 e
-42.8 f
76.8 g
28.8 h
0.0 a
38.3 b
194.0 c
13.8 d
43.6 e
78.1 f
179.2 g
107.1 h
0.0 a
38.3 b
194.0 c
13.8 d
43.6 e
78.1 f
179.2 g
107.1 h
0.0 a
58.7 b
198.6 c
29.0 d
52.0 e
86.8 f
178.3 g
107.1 h
0.0 a
52.9 b
129.9 c
24.8 d
50.0 e
57.0 f
133.8 g
85.4 h
0.0 a
54.7 b
129.9 c
27.1 d
50.7 e
58.3 f
134.6 g
85.6 h
0.0 a
58.5 b
139.6 c
33.5 d
54.4 e
66.8 f
143.3 g
91.5 h
0.0 a
50.5 b
139.4 c
23.1 d
50.5 e
63.2 f
139.9 g
91.8 h
0.0 a
52.3 b
140.1 c
27.5 d
51.9 e
65.7 f
141.1 g
92.4 h
0.0 a
50.5 b
130.3 c
23.2 d
47.9 e
58.6 f
131.2 g
84.8 h
0.0 a
29.7 d
52.9 e
69.4 f
141.9 g
93.4 h
0.0 a
51.9 b
146.1 c
27.3 d
52.0 e
70.8 f
144.9 g
94.9 h
0.0 a
59.4 b
138.0 c
32.7 d
53.6 e
63.4 f
141.4 g
92.5 h
0.0 a
55.2 b
142.9 c
29.8 d
53.0 e
69.2 f
142.3 g
93.8 h

NC
NC
0.0 a
59.7 b
140.6 c
35.2 d
55.3 e
65.1 f
144.4 g
94.0 h
0.0 a
55.6 b
143.9 c
30.3 d
53.2 e
70.0 f
143.2 g
94.5 h

NC
NC
0.0 a
29.8 d
53.0 e
69.2 f
142.3 g
93.8 h
0.0 a
55.5 b
143.9 c
30.0 d
53.2 e
70.1 f
143.1 g
94.5 h
density functional LSDA
NC
NC
NC
NC
0.0 a
43.1 b
101.0 c
12.6 d
21.4 e
17.3 f
117.8 g
56.5 h

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
53.0 b
42.6 c
16.3 d
20.4 e
0.3 f
78.7 g
31.8 h
0.0 a
54.5 b
43.5 c
18.6 d
21.6 e
1.4 f
80.0 g
32.7 h
0.0 a
53.9 b
47.8 c
20.9 d
22.8 e
6.3 f
84.7 g
34.6 h
0.0 a
45.9 b
53.1 c
11.7 d
19.9 e
7.0 f
85.3 g
36.9 h
0.0 a
48.9 b
54.3 c
16.8 d
22.0 e
9.6 f
86.9 g
37.8 h
0.0 a
50.2 b
43.3 c
15.6 d
19.4 e
2.1 f
78.0 g
29.4 h
 
NC
NC
0.0 a
56.8 b
47.1 c
23.2 d
24.8 e
2.6 f
85.4 g
36.0 h
0.0 a
51.0 b
54.3 c
18.0 d
22.9 e
11.8 f
87.8 g
37.4 h
  0.0 a
57.4 b
49.1 c
26.0 d
27.0 e
6.1 f
89.1 g
37.0 h
0.0 a
51.1 b
54.8 c
 
NC
NC
NC
NC
NC
 
BLYP 0.0 a
44.6 b
102.1 c
12.2 d
39.1 e
-3.2 f
106.0 g
58.9 h
0.0 a
56.3 b
177.7 c
29.3 d
37.4 e
70.4 f
159.6 g
102.7 h
0.0 a
56.3 b
177.7 c
29.3 d
37.4 e
70.4 f
159.6 g
102.7 h
0.0 a
72.4 b
180.9 c
40.6 d
42.8 e
82.9 f
157.2 g
102.3 h
0.0 a
69.0 b
133.1 c
35.8 d
38.9 e
63.0 f
128.5 g
84.4 h
0.0 a
70.3 b
133.8 c
38.2 d
40.2 e
63.9 f
129.8 g
85.2 h
0.0 a
70.5 b
140.2 c
41.4 d
42.1 e
70.6 f
136.1 g
88.6 h
0.0 a
61.4 b
143.4 c
30.5 d
37.8 e
69.9 f
134.1 g
89.2 h
0.0 a
64.0 b
144.3 c
35.6 d
40.0 e
72.0 f
135.8 g
90.0 h
0.0 a
65.6 b
135.5 c
34.8 d
37.4 e
66.2 f
128.3 g
82.6 h
  0.0 a
50.6 b
134.2 c
124.6 g
0.0 a
72.8 b
138.2 c
43.3 d
44.0 e
66.4 f
136.3 g
89.5 h
0.0 a
66.2 b
146.9 c
36.9 d
41.0 e
76.1 f
138.2 g
90.8 h
  0.0 a
140.0 c
45.5 d
45.6 e
70.0 f
139.5 g
89.8 h

NC
NC
  0.0 a
36.9 d
41.0 e
76.1 f
138.2 g
90.8 h
 
B1B95 0.0 a
30.6 b
48.5 c
-3.5 d
36.4 e
-34.4 f
78.6 g
30.4 h
0.0 a
52.2 b
135.8 c
22.8 d
36.5 e
44.5 f
144.2 g
79.0 h
0.0 a
52.2 b
135.8 c
22.8 d
36.5 e
44.5 f
144.2 g
79.0 h
0.0 a
70.1 b
138.2 c
32.3 d
41.4 e
53.3 f
141.0 g
76.8 h
0.0 a
60.6 b
73.5 c
27.2 d
37.7 e
29.1 f
99.7 g
55.5 h
0.0 a
88.2 b
101.1 c
29.8 d
38.4 e
31.2 f
127.3 g
56.6 h
0.0 a
67.0 b
83.6 c
33.2 d
40.5 e
36.9 f
110.4 g
59.8 h
0.0 a
59.8 b
86.6 c
23.9 d
37.3 e
35.8 f
109.9 g
61.1 h
0.0 a
62.2 b
87.3 c
28.5 d
39.0 e
38.0 f
111.1 g
61.6 h
0.0 a
60.5 b
76.4 c
25.6 d
35.8 e
31.3 f
101.2 g
53.8 h
  0.0 a
44.5 b
74.5 c
96.5 g
0.0 a
68.2 b
81.2 c
33.9 d
41.4 e
32.8 f
109.3 g
60.5 h
0.0 a
59.1 b
83.4 c
28.8 d
40.0 e
39.2 f
107.3 g
61.0 h
  0.0 a
50.8 b
65.6 c
21.8 d
29.3 e
20.6 f
94.9 g
46.7 h
0.0 a
69.8 c
26.1 e
25.8 f
93.8 g
47.3 h
  0.0 a
28.8 d
40.0 e
39.2 f
107.4 g
61.0 h
 
B3LYP 0.0 a
32.4 b
83.8 c
-0.2 d
38.0 e
-17.9 f
96.3 g
47.7 h
0.0 a
52.1 b
169.8 c
25.8 d
38.3 e
64.6 f
158.5 g
97.5 h
0.0 a
52.1 b
169.8 c
25.6 d
38.3 e
64.6 f
158.5 g
97.5 h
0.0 a
68.9 b
172.3 c
37.3 d
44.1 e
75.3 f
155.8 g
96.8 h
0.0 a
64.9 b
119.2 c
32.4 d
40.2 e
53.4 f
123.3 g
77.6 h
0.0 a
66.4 b
119.8 c
34.8 d
41.4 e
54.4 f
124.6 g
78.4 h
0.0 a
67.4 b
126.7 c
38.7 d
43.8 e
61.3 f
131.2 g
82.2 h
0.0 a
58.5 b
130.0 c
27.9 d
39.7 e
60.7 f
129.6 g
83.2 h
0.0 a
61.1 b
131.0 c
33.0 d
41.8 e
63.1 f
131.2 g
84.0 h
0.0 a
61.6 b
121.6 c
31.1 d
38.6 e
56.8 f
122.8 g
76.2 h
0.0 a
34.9 d
43.0 e
67.2 f
133.0 g
84.5 h
0.0 a
62.6 b
136.1 c
34.7 d
42.6 e
68.1 f
135.0 g
86.5 h
0.0 a
69.2 b
125.0 c
45.0 e
131.1 g
0.0 a
63.5 b
133.3 c
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h

NC
NC
0.0 a
69.8 b
127.7 c
42.7 d
47.0 e
61.5 f
134.8 g
84.2 h
0.0 a
63.8 b
134.0 c
35.0 d
43.2 e
67.8 f
134.0 g
85.3 h

NC
NC
0.0 a
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h
 
B3LYPultrafine  
NC
NC
NC
    0.0 a
64.9 b
119.3 c
32.4 d
40.2 e
53.4 f
123.3 g
77.6 h

NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
     
NC
NC
NC
0.0 a
54.3 b
110.2 c
116.3 g
0.0 a
63.5 b
133.4 c
34.5 d
42.9 e
67.0 f
133.3 g
84.8 h
  0.0 a
54.9 b
112.9 c
120.0 g
0.0 a
63.8 b
134.1 c
35.1 d
43.3 e
67.8 f
134.1 g
85.3 h
     
B3PW91 0.0 a
32.6 b
62.3 c
-1.8 d
37.1 e
-30.1 f
85.4 g
36.5 h
0.0 a
51.1 b
142.7 c
23.9 d
37.0 e
48.0 f
145.5 g
83.4 h
0.0 a
51.1 b
142.7 c
23.9 d
37.0 e
48.0 f
145.5 g
83.4 h
0.0 a
67.0 b
145.3 c
33.9 d
42.0 e
58.4 f
141.6 g
81.9 h
0.0 a
62.9 b
88.9 c
35.4 f
107.4 g
61.7 h
0.0 a
64.3 b
89.5 c
31.3 d
39.1 e
36.4 f
108.4 g
62.3 h
0.0 a
65.4 b
94.8 c
34.9 d
41.3 e
41.9 f
114.1 g
65.4 h
0.0 a
57.8 b
98.2 c
25.5 d
38.0 e
41.5 f
113.2 g
66.9 h
0.0 a
60.3 b
99.1 c
30.2 d
39.9 e
43.7 f
114.6 g
67.5 h
0.0 a
59.8 b
90.5 c
27.7 d
36.8 e
37.6 f
106.6 g
60.6 h
  0.0 a
46.8 b
89.4 c
103.4 g
0.0 a
67.2 b
94.0 c
35.6 d
42.3 e
38.5 f
114.0 g
66.6 h
0.0 a
61.6 b
100.3 c
30.5 d
40.2 e
46.4 f
115.3 g
67.6 h
  0.0 a
95.8 c
37.6 d
43.9 e
41.4 f
116.8 g
67.3 h

NC
NC
NC
NC
NC
  0.0 a
30.5 d
40.2 e
46.4 f
115.3 g
67.6 h
 
mPW1PW91 0.0 a
30.0 b
55.3 c
-4.1 d
37.3 e
-35.6 f
82.4 g
32.9 h
0.0 a
46.4 b
133.9 c
23.9 d
37.7 e
44.1 f
140.5 g
81.1 h
0.0 a
50.3 b
137.7 c
24.0 d
37.7 e
44.2 f
144.3 g
81.1 h
0.0 a
66.4 b
140.8 c
33.9 d
42.8 e
54.7 f
140.6 g
79.8 h
0.0 a
58.3 b
79.2 c
28.9 d
38.9 e
31.0 f
101.6 g
59.2 h
0.0 a
59.8 b
79.7 c
31.3 d
39.9 e
32.1 f
102.6 g
59.7 h
0.0 a
61.2 b
85.7 c
35.3 d
42.2 e
38.0 f
108.7 g
63.2 h
0.0 a
53.7 b
88.5 c
25.6 d
38.8 e
37.1 f
107.4 g
64.5 h
0.0 a
59.9 b
93.1 c
30.3 d
40.7 e
39.6 f
112.5 g
65.1 h
0.0 a
59.3 b
84.5 c
27.6 d
37.6 e
33.4 f
104.5 g
58.2 h
  0.0 a
46.4 b
83.9 c
101.7 g
0.0 a
62.9 b
84.5 c
35.7 d
43.0 e
34.4 f
108.1 g
64.3 h
0.0 a
57.5 b
90.8 c
30.7 d
41.1 e
42.2 f
109.6 g
65.4 h
  0.0 a
66.7 b
90.3 c
37.6 d
44.5 e
37.4 f
114.8 g
65.1 h
0.0 a
46.9 b
80.4 c
99.5 g
  0.0 a
30.7 d
41.1 e
42.2 f
113.3 g
65.4 h
 
M06-2X
NC
NC
NC
0.0 a
32.0 b
125.9 c
133.3 g
0.0 a
137.2 c
17.0 d
38.7 e
50.2 f
144.5 g
81.8 h
0.0 a
45.8 b
125.5 c
128.0 g
0.0 a
52.1 b
74.5 c
39.4 e
37.5 f
101.3 g
58.9 h
0.0 a
41.2 b
62.3 c
89.9 g
0.0 a
42.0 b
67.5 c
95.3 g
0.0 a
35.6 b
70.5 c
95.1 g
0.0 a
37.7 b
71.1 c
96.4 g
0.0 a
35.4 b
61.5 c
24.2 e
26.4 f
86.5 g
43.3 h
  0.0 a
37.8 b
76.3 c
99.1 g
0.0 a
44.8 b
65.1 c
95.2 g
0.0 a
38.6 b
72.4 c
28.3 e
35.4 f
96.5 g
51.5 h
  0.0 a
45.5 b
67.1 c
98.8 g
0.0 a
38.4 b
72.8 c
28.4 e
35.9 f
97.0 g
52.0 h
     
PBEPBE 0.0 a
46.0 b
68.1 c
11.4 d
39.0 e
-22.7 f
90.4 g
41.9 h
0.0 a
55.4 b
137.3 c
28.2 d
36.3 e
45.6 f
141.1 g
82.7 h
0.0 a
55.4 b
137.3 c
27.9 d
36.3 e
45.6 f
141.1 g
82.7 h
0.0 a
70.9 b
141.4 c
37.6 d
41.0 e
58.3 f
137.8 g
81.9 h
0.0 a
67.3 b
88.3 c
32.7 d
36.9 e
36.5 f
106.3 g
62.0 h
0.0 a
68.7 b
88.9 c
35.1 d
38.0 e
37.4 f
107.4 g
62.7 h
0.0 a
68.8 b
94.3 c
38.2 d
39.8 e
43.1 f
112.9 g
65.5 h
0.0 a
61.2 b
96.8 c
28.7 d
36.3 e
41.9 f
111.5 g
66.3 h
0.0 a
63.8 b
97.8 c
33.5 d
38.3 e
44.1 f
113.0 g
67.1 h
0.0 a
64.5 b
89.3 c
31.9 d
35.9 e
38.2 f
105.6 g
60.2 h
  0.0 a
50.0 b
88.0 c
101.8 g
0.0 a
71.3 b
92.8 c
39.6 d
41.4 e
39.1 f
113.0 g
66.6 h
0.0 a
65.1 b
99.1 c
33.9 d
38.8 e
46.8 f
114.3 g
67.2 h
  0.0 a
71.1 b
94.3 c
41.5 d
42.8 e
42.3 f
115.8 g
66.8 h
0.0 a
65.4 b
99.5 c
34.6 d
39.2 e
47.5 f
115.0 g
67.5 h
  0.0 a
33.9 d
38.8 e
46.8 f
114.3 g
67.2 h
 
PBEPBEultrafine  
NC
NC
NC
    0.0 a
67.3 b
88.4 c
32.6 d
36.9 e
36.5 f
106.2 g
61.9 h

NC
NC
NC

NC
NC
NC

NC
NC
NC
     
NC
NC
NC
0.0 a
56.1 b
77.6 c
97.8 g
0.0 a
49.9 b
84.1 c
99.2 g
  0.0 a
55.9 b
79.3 c
100.7 g
0.0 a
50.3 b
84.5 c
100.0 g
     
PBE1PBE 0.0 a
22.0 b
41.2 c
71.7 g
0.0 a
38.0 b
119.8 c
129.6 g
0.0 a
38.0 b
119.8 c
129.6 g
0.0 a
53.1 b
122.1 c
124.9 g
0.0 a
62.2 b
76.6 c
29.0 d
38.8 e
27.8 f
102.4 g
56.4 h
0.0 a
48.2 b
62.6 c
88.5 g
0.0 a
50.9 b
68.9 c
95.4 g
0.0 a
43.4 b
71.5 c
94.1 g
0.0 a
46.0 b
72.5 c
95.5 g
0.0 a
45.3 b
63.5 c
87.2 g
  0.0 a
46.6 b
77.5 c
99.1 g
0.0 a
52.5 b
67.6 c
94.8 g
0.0 a
46.9 b
73.2 c
96.0 g
  0.0 a
52.5 b
69.5 c
97.7 g
0.0 a
47.1 b
73.7 c
96.6 g
     
HSEh1PBE 0.0 a
22.3 b
43.8 c
72.8 g
0.0 a
50.8 b
135.8 c
24.2 d
37.7 e
44.6 f
143.7 g
80.5 h
0.0 a
38.4 b
123.4 c
131.3 g
0.0 a
53.4 b
125.2 c
126.3 g
0.0 a
62.7 b
79.8 c
29.5 d
39.0 e
30.9 f
103.9 g
58.2 h
0.0 a
50.2 b
66.2 c
90.9 g
0.0 a
86.2 c
35.7 d
42.3 e
38.0 f
111.0 g
62.1 h
0.0 a
43.6 b
74.9 c
95.7 g
0.0 a
46.2 b
75.9 c
97.2 g
0.0 a
45.6 b
66.7 c
88.7 g
  0.0 a
46.9 b
81.0 c
100.8 g
0.0 a
52.8 b
70.6 c
96.2 g
0.0 a
61.8 b
91.4 c
31.5 d
41.4 e
42.4 f
112.3 g
64.4 h
  0.0 a
53.0 b
72.6 c
99.3 g
0.0 a
47.5 b
77.3 c
98.4 g
     
TPSSh
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
66.4 b
87.4 c
33.5 d
40.4 e
37.1 f
108.3 g
63.3 h

NC
NC
NC
0.0 a
68.9 b
93.5 c
43.7 e
43.8 f
115.2 g
67.2 h

NC
NC
NC

NC
NC
0.0 a
88.9 c
31.4 d
38.9 e
38.9 f
107.3 g
62.0 h
 
NC
NC
NC

NC
NC
NC
0.0 a
65.0 b
98.8 c
34.9 d
42.4 e
47.9 f
116.5 g
69.1 h

NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
   
wB97X-D
NC
NC

NC
NC
0.0 a
45.0 b
145.0 c
23.1 d
38.0 e
46.9 f
147.1 g
83.3 h

NC
NC
0.0 a
57.1 b
92.2 c
29.9 d
39.5 e
31.9 f
110.7 g
63.6 h

NC
NC
0.0 a
60.0 b
98.8 c
35.9 d
42.7 e
39.2 f
117.7 g
67.8 h

NC
NC
0.0 a
54.1 b
103.0 c
30.5 d
41.2 e
40.8 f
117.5 g
69.9 h

NC
NC
  0.0 a
54.5 b
106.6 c
30.8 d
41.2 e
45.1 f
120.0 g
71.3 h
0.0 a
60.0 b
98.8 c
35.9 d
42.7 e
39.2 f
129.2 g
67.8 h
0.0 a
55.6 b
104.2 c
31.4 d
41.8 e
43.7 f
118.3 g
70.3 h
 
NC
NC
0.0 a
55.7 b
104.5 c
31.6 d
42.0 e
44.2 f
118.8 g
70.6 h
     
B97D3
NC
NC
0.0 a
59.7 b
171.0 c
41.6 e
67.1 f
159.9 g
101.1 h

NC
NC

NC
NC
0.0 a
71.0 b
116.7 c
42.4 e
57.6 f
121.7 g
78.1 h

NC
NC
0.0 a
73.0 b
123.0 c
45.6 e
64.3 f
128.7 g
81.9 h

NC
NC
0.0 a
67.9 b
126.1 c
43.8 e
65.2 f
128.7 g
83.2 h

NC
NC
0.0 a
69.2 b
126.8 c
44.3 e
68.9 f
129.7 g
82.9 h
0.0 a
68.6 b
132.4 c
42.3 d
44.1 e
70.2 f
132.8 g
86.2 h

NC
NC
0.0 a
69.0 b
128.3 c
44.0 e
68.8 f
130.0 g
83.3 h
 
NC
NC
0.0 a
69.1 b
128.7 c
41.8 d
44.3 e
69.4 f
130.6 g
83.6 h
     
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 0.0 a
-45.2 b
112.5 c
-71.4 d
45.3 e
-10.5 f
94.1 g
69.3 h
0.0 a
14.3 b
184.5 c
-3.0 d
43.8 e
71.7 f
161.1 g
106.3 h
0.0 a
14.3 b
184.5 c
-3.0 d
43.8 e
71.7 f
161.1 g
106.3 h
0.0 a
31.4 b
183.6 c
50.6 e
79.0 f
156.7 g
104.7 h
0.0 a
38.2 b
91.7 c
15.0 d
48.8 e
38.1 f
109.1 g
70.5 h
0.0 a
40.4 b
91.1 c
17.7 d
49.9 e
38.1 f
109.2 g
71.1 h

NC
NC
NC
0.0 a
34.3 b
93.6 c
11.3 d
47.7 e
39.1 f
112.0 g
72.4 h
0.0 a
35.6 b
92.3 c
15.9 d
48.5 e
38.9 f
111.1 g
72.3 h
0.0 a
34.0 b
83.5 c
11.3 d
45.2 e
33.8 f
105.3 g
66.2 h
  0.0 a
41.6 b
105.0 c
52.2 e
49.7 f
119.2 g
78.7 h
0.0 a
43.7 b
96.3 c
22.0 d
52.4 e
40.1 f
116.7 g
77.0 h
0.0 a
40.9 b
93.5 c
19.8 d
50.4 e
43.0 f
115.9 g
74.7 h

NC
NC
0.0 a
46.8 b
100.5 c
27.7 d
55.1 e
45.4 f
123.7 g
80.7 h
0.0 a
29.0 b
82.0 c
37.9 e
31.4 f
104.6 g
63.0 h
  0.0 a
19.8 d
50.4 e
43.0 f
115.9 g
74.8 h
 
MP2=FULL 0.0 a
-51.5 b
105.8 c
87.5 g
0.0 a
14.3 b
184.1 c
-3.1 d
43.8 e
71.6 f
160.8 g
106.1 h
0.0 a
5.8 b
175.5 c
152.3 g
0.0 a
21.8 b
173.7 c
147.0 g
0.0 a
37.8 b
90.5 c
48.3 e
37.8 f
108.5 g
69.8 h
0.0 a
39.8 b
89.8 c
16.8 d
49.3 e
37.8 f
108.4 g
70.2 h
0.0 a
46.2 b
97.4 c
26.0 d
53.0 e
46.8 f
117.2 g
75.0 h
0.0 a
34.0 b
91.6 c
10.9 d
47.3 e
38.4 f
110.9 g
71.1 h
0.0 a
35.1 b
90.0 c
15.3 d
48.1 e
37.9 f
109.8 g
70.9 h
0.0 a
17.1 b
61.0 c
29.9 e
14.5 f
87.1 g
46.8 h
  0.0 a
29.7 b
92.2 c
107.0 g
0.0 a
43.4 b
95.5 c
21.2 d
51.9 e
40.2 f
116.1 g
76.3 h
0.0 a
29.3 b
76.9 c
37.7 e
30.2 f
102.0 g
60.3 h
  0.0 a
33.7 b
85.9 c
110.0 g
0.0 a
27.8 b
76.5 c
35.7 e
28.1 f
101.7 g
59.9 h
     
MP3         0.0 a
54.6 b
105.6 c
32.5 d
48.2 e
42.5 f
119.4 g
75.0 h
 
NC
NC
NC
       
NC
NC
NC

NC
NC
NC

NC
NC
           
MP3=FULL         0.0 a
54.1 b
104.5 c
31.6 d
47.8 e
42.3 f
118.9 g
74.3 h
  0.0 a
61.6 b
112.1 c
52.8 e
51.2 f
127.5 g
80.0 h
       
NC
NC

NC
NC
             
MP4  
NC
NC
    0.0 a
48.5 b
112.2 c
47.5 f
79.0 h
     
NC
NC
   
NC
NC

NC
NC

NC
NC
           
MP4=FULL   0.0 a
21.3 b
185.8 c
    0.0 a
36.7 b
99.8 c
      0.0 a
32.0 b
97.1 c
      0.0 a
40.7 b
103.1 c
0.0 a
37.1 b
96.1 c
           
B2PLYP
NC
NC
NC

NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
54.1 b
113.0 c
26.0 d
44.1 e
49.0 f
120.8 g
77.3 h

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
     
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
NC
     
Configuration interaction CID   0.0 a
23.1 b
176.3 c
158.3 g
0.0 a
23.1 b
176.3 c
158.3 g
0.0 a
41.3 b
176.1 c
154.2 g
0.0 a
50.5 b
103.6 c
42.0 f
118.3 g
72.5 h
    0.0 a
34.7 b
96.7 c
110.6 g
                       
CISD   0.0 a
23.1 b
177.8 c
159.2 g
0.0 a
23.1 b
177.8 c
159.2 g
0.0 a
41.4 b
178.1 c
155.3 g
0.0 a
50.6 b
105.6 c
25.6 d
43.1 f
119.5 g
73.6 h
    0.0 a
34.5 b
98.1 c
111.3 g
                       
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   0.0 a
34.2 b
200.3 c
17.3 d
77.1 f
174.1 g
112.1 h
0.0 a
25.4 b
191.5 c
165.3 g
0.0 a
42.9 b
192.1 c
161.3 g
0.0 a
52.1 b
115.5 c
29.9 d
47.7 e
48.0 f
124.6 g
78.9 h
0.0 a
54.3 b
115.0 c
49.2 e
48.2 f
124.8 g
79.7 h
0.0 a
58.6 b
121.2 c
39.3 d
52.3 e
55.7 f
131.9 g
83.6 h
0.0 a
46.7 b
116.7 c
24.7 d
46.3 e
48.1 f
125.9 g
79.9 h
0.0 a
47.6 b
115.1 c
28.6 d
47.4 e
47.8 f
125.0 g
79.9 h
0.0 a
35.1 b
96.0 c
32.6 e
31.7 f
108.2 g
62.7 h
  0.0 a
40.6 b
115.3 c
120.9 g
0.0 a
45.2 b
108.1 c
119.1 g
0.0 a
40.0 b
105.1 c
37.2 e
39.8 f
117.0 g
70.2 h
  0.0 a
109.6 c
123.2 g
       
QCISD(T)         0.0 a
43.9 b
106.7 c
            0.0 a
44.0 b
116.7 c
0.0 a
47.6 b
110.0 c
0.0 a
42.7 b
105.9 c
  0.0 a
49.0 b
111.1 c
       
QCISD(T)=FULL        
NC
NC
 
NC
NC
         
NC
NC

NC
NC
 
NC
NC
       
Coupled Cluster CCD   0.0 a
25.0 b
188.0 c
163.3 g
0.0 a
25.0 b
188.0 c
163.3 g
0.0 a
42.4 b
187.4 c
158.6 g
0.0 a
51.6 b
110.0 c
29.1 d
47.7 e
44.8 f
121.2 g
76.1 h
0.0 a
43.2 b
98.6 c
110.7 g
0.0 a
47.9 b
105.4 c
118.2 g
0.0 a
36.2 b
101.5 c
112.9 g
0.0 a
36.8 b
99.5 c
111.5 g
0.0 a
35.0 b
91.8 c
106.1 g
  0.0 a
41.5 b
111.4 c
118.9 g
0.0 a
45.1 b
103.4 c
116.5 g
0.0 a
40.2 b
115.1 g
  0.0 a
46.7 b
106.7 c
121.9 g
       
CCSD         0.0 a
41.7 b
103.5 c
37.0 e
36.4 f
113.1 g
67.5 h
       
NC
NC
NC
NC
NC
  0.0 a
41.4 b
114.7 c
120.7 g
0.0 a
45.9 b
107.4 c
118.9 g
0.0 a
40.7 b
104.5 c
37.4 e
39.5 f
70.0 h
  0.0 a
47.1 b
109.3 c
123.2 g
       
CCSD=FULL        
NC
NC
NC
NC
NC
NC
       
NC
NC
NC
NC
 
NC
NC
NC

NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
       
CCSD(T)         0.0 a
55.7 b
117.8 c
49.5 e
49.7 f
            0.0 a
44.4 b
116.5 c
0.0 a
48.0 b
109.8 c
    0.0 a
49.3 b
111.1 c
       
CCSD(T)=FULL         0.0 a
43.8 b
105.3 c
            0.0 a
43.7 b
115.2 c
0.0 a
47.5 b
109.0 c
    0.0 a
48.4 b
108.9 c
       
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 0.0 a
81.9 b
182.7 c
64.5 d
70.8 e
71.2 f
183.0 g
112.1 h
0.0 a
77.7 b
115.4 c
61.9 d
67.5 e
45.1 f
139.7 g
90.4 h
0.0 a
53.8 b
191.1 c
28.1 d
54.7 e
75.4 f
177.9 g
107.4 h
0.0 a
49.0 b
136.0 c
24.5 d
51.7 e
57.0 f
138.5 g
91.4 h
0.0 a
56.1 b
203.0 c
28.5 d
55.6 e
83.2 f
182.9 g
109.5 h
0.0 a
54.9 b
202.4 c
27.4 d
55.1 e
82.6 f
182.4 g
108.9 h
    0.0 a
55.5 b
143.8 c
29.8 d
53.1 e
70.0 f
142.7 g
94.2 h
density functional B1B95 0.0 a
59.2 d
55.5 e
32.7 f
131.9 g
74.0 h
0.0 a
57.0 d
52.1 e
12.9 f
98.6 g
54.2 h
             
B3LYP 0.0 a
86.1 b
156.1 c
66.7 d
59.9 e
59.4 f
159.0 g
100.4 h
0.0 a
84.0 b
106.6 c
64.5 d
56.7 e
43.0 f
129.4 g
83.2 h
0.0 a
67.6 b
167.7 c
40.6 d
47.4 e
65.8 f
158.6 g
99.4 h
0.0 a
62.7 b
125.1 c
35.5 d
42.9 e
53.8 f
130.1 g
84.8 h
0.0 a
67.0 b
173.0 c
37.9 d
47.7 e
69.5 f
158.2 g
96.3 h
0.0 a
67.0 b
172.9 c
37.9 d
47.7 e
69.6 f
158.3 g
96.3 h
    0.0 a
64.0 b
133.2 c
35.0 d
43.0 e
67.1 f
133.3 g
84.7 h
PBEPBE                 0.0 a
65.4 b
98.8 c
34.4 d
38.8 e
47.1 f
114.3 g
66.9 h
wB97X-D
-68261.7 c
-68243.6 g

-68403.0 c
-68362.9 g

-68284.9 c
-68280.3 g

-68433.4 c
-68413.0 g

NC
NC

NC
NC
     
Moller Plesset perturbation MP2 0.0 a
47.9 b
163.0 c
65.2 e
64.8 f
156.4 g
105.0 h
0.0 a
55.1 b
75.1 c
41.2 d
63.4 e
26.0 f
112.1 g
72.2 h
0.0 a
33.9 b
172.1 c
54.9 e
69.8 f
157.1 g
105.2 h
0.0 a
39.0 b
93.2 c
51.5 e
37.0 f
113.8 g
74.9 h
0.0 a
27.9 b
185.9 c
10.7 d
51.9 e
76.2 f
159.7 g
108.5 h
0.0 a
27.3 b
185.6 c
10.1 d
51.7 e
76.0 f
159.6 g
108.3 h
    0.0 a
41.6 b
92.8 c
20.5 d
50.3 e
42.9 f
116.0 g
74.3 h

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*
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC
MP2FC// MP2FC/6-31G*
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// HF/6-31G*
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC
MP4// B3LYP/6-31G*  
NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC
MP4// MP2/6-31G*
NC
NC
NC
NC
 
NC
NC
NC
NC
   
NC
NC
NC
NC
Coupled Cluster CCSD// HF/6-31G*  
NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC
CCSD(T)// HF/6-31G*  
NC
NC
NC
NC

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

NC
NC
NC
       
CCSD(T)// B3LYP/6-31G*
NC
NC
NC
NC

NC
NC
NC
NC
       
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
NC
   
NC
NC
NC
CCSD// MP2FC/6-31G*
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(T)// MP2FC/6-31G*
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 = 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.