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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 0.0 a
54.2 b
126.2 c
31.4 d
46.6 e
61.0 f
129.6 g
85.5 h
G2MP2 0.0 a
54.2 b
118.6 c
32.6 d
46.5 e
58.3 f
127.2 g
83.4 h
G2 0.0 a
53.7 b
119.2 c
32.0 d
46.4 e
58.0 f
126.9 g
83.5 h
G3 0.0 a
53.7 b
123.3 c
31.0 d
45.8 e
60.7 f
128.7 g
84.4 h
G3B3 0.0 a
52.6 b
122.2 c
31.0 d
46.9 e
59.6 f
129.0 g
83.8 h
G3MP2 0.0 a
34.1 d
46.7 e
62.4 f
131.7 g
86.9 h
G4
NC
NC
CBS-Q 0.0 a
48.9 b
119.8 c
12.6 d
39.4 e
58.3 f
126.1 g
81.9 h

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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
78.0 f
179.2 g
107.1 h
0.0 a
38.3 b
194.0 c
13.8 d
43.6 e
78.0 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
27.0 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
145.7 c
27.5 d
52.3 e
70.4 f
145.1 g
94.9 h
0.0 a
55.6 b
143.5 c
30.0 d
53.4 e
69.7 f
142.9 g
94.1 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
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
143.1 g
94.5 h
0.0 a
29.8 d
53.0 e
69.2 f
142.3 g
93.8 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
48.8 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
  0.0 a
72.8 b
138.2 c
43.3 d
44.0 e
66.4 f
136.4 g
89.5 h
0.0 a
66.2 b
146.9 c
36.9 d
41.0 e
76.1 f
138.1 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
  0.0 a
36.9 d
41.0 e
76.1 f
138.1 g
90.8 h
B1B95 0.0 a
30.6 b
48.5 c
-3.5 d
36.4 e
-34.4 f
78.7 g
30.4 h
0.0 a
52.2 b
135.8 c
22.8 d
36.5 e
44.5 f
140.2 g
79.0 h
0.0 a
52.2 b
135.8 c
22.8 d
36.5 e
44.5 f
140.2 g
79.0 h
0.0 a
70.1 b
138.2 c
32.3 d
41.4 e
53.3 f
135.5 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
101.1 g
56.6 h
0.0 a
67.0 b
83.6 c
33.2 d
40.5 e
36.9 f
106.8 g
59.8 h
0.0 a
59.8 b
86.6 c
23.9 d
37.3 e
35.8 f
105.8 g
61.1 h
0.0 a
62.2 b
87.3 c
28.5 d
39.0 e
38.0 f
107.1 g
61.6 h
0.0 a
60.5 b
76.4 c
25.6 d
35.8 e
31.3 f
98.5 g
53.8 h
  0.0 a
44.5 b
74.5 c
  0.0 a
68.2 b
81.2 c
33.9 d
41.4 e
32.8 f
106.5 g
60.5 h
0.0 a
59.1 b
83.4 c
28.8 d
40.0 e
39.2 f
107.4 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
93.9 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
96.7 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
78.3 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
62.7 b
136.0 c
34.8 d
42.8 e
68.0 f
135.1 g
86.5 h
0.0 a
64.0 b
133.1 c
35.0 d
43.1 e
67.0 f
133.4 g
84.7 h
0.0 a
69.2 b
125.0 c
45.0 e
0.0 a
63.5 b
133.3 c
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h
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
0.0 a
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h
B3LYPultrafine  
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
  0.0 a
54.3 b
110.2 c
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
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
85.5 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
62.8 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
114.0 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
  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
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
144.3 g
81.1 h
0.0 a
50.3 b
137.5 c
24.1 d
37.8 e
44.1 f
144.4 g
81.1 h
0.0 a
66.5 b
140.5 c
34.0 d
42.9 e
54.5 f
140.7 g
79.7 h
0.0 a
58.3 b
79.2 c
28.9 d
38.9 e
31.0 f
105.4 g
59.2 h
0.0 a
59.8 b
79.7 c
31.3 d
39.9 e
32.1 f
106.4 g
59.7 h
0.0 a
61.2 b
85.7 c
35.3 d
42.2 e
38.0 f
112.4 g
63.2 h
0.0 a
53.7 b
88.5 c
25.6 d
38.8 e
37.1 f
111.1 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
  0.0 a
62.9 b
84.5 c
35.7 d
43.0 e
34.4 f
112.0 g
64.3 h
0.0 a
57.5 b
90.8 c
30.7 d
41.1 e
42.2 f
113.3 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
0.0 a
30.7 d
41.1 e
42.2 f
113.3 g
65.4 h
M06-2X
NC
NC
0.0 a
32.0 b
125.9 c
0.0 a
137.2 c
17.0 d
38.7 e
50.2 f
143.7 g
81.8 h
0.0 a
45.8 b
125.5 c
0.0 a
52.1 b
74.5 c
39.3 e
37.5 f
100.9 g
58.9 h
0.0 a
41.2 b
62.3 c
0.0 a
42.0 b
67.5 c
0.0 a
35.6 b
70.5 c
0.0 a
37.7 b
71.1 c
0.0 a
35.4 b
61.5 c
24.2 e
26.4 f
43.3 h
  0.0 a
37.8 b
76.3 c
  0.0 a
44.8 b
65.1 c
0.0 a
38.6 b
72.4 c
28.3 e
35.4 f
51.5 h
0.0 a
45.5 b
67.1 c
0.0 a
38.4 b
72.8 c
28.4 e
35.9 f
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
106.2 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
34.4 d
38.9 e
47.2 f
113.9 g
66.7 h
0.0 a
50.0 b
88.0 c
0.0 a
65.4 b
98.8 c
34.4 d
38.8 e
47.1 f
114.3 g
66.9 h
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
    0.0 a
67.3 b
88.4 c
32.6 d
36.9 e
36.5 f
106.3 g
61.9 h

NC
NC

NC
NC

NC
NC
     
NC
NC
  0.0 a
56.1 b
77.6 c
0.0 a
49.9 b
84.1 c
0.0 a
55.9 b
79.3 c
0.0 a
50.3 b
84.5 c
 
PBE1PBE 0.0 a
22.0 b
41.2 c
0.0 a
38.0 b
119.8 c
0.0 a
38.0 b
119.8 c
0.0 a
53.1 b
122.1 c
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
0.0 a
50.9 b
68.9 c
0.0 a
43.4 b
71.5 c
0.0 a
46.0 b
72.5 c
0.0 a
45.3 b
63.5 c
  0.0 a
46.6 b
77.5 c
  0.0 a
52.5 b
67.6 c
0.0 a
46.9 b
73.2 c
0.0 a
52.5 b
69.5 c
0.0 a
47.1 b
73.7 c
 
HSEh1PBE 0.0 a
22.3 b
43.8 c
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
0.0 a
53.4 b
125.2 c
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
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
0.0 a
46.2 b
75.9 c
0.0 a
45.6 b
66.7 c
  0.0 a
46.9 b
81.0 c
  0.0 a
52.8 b
70.6 c
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
0.0 a
47.5 b
77.3 c
 
TPSSh  
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
0.0 a
68.9 b
93.5 c
43.7 e
43.8 f
115.2 g
67.2 h

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

NC
NC

NC
NC
 
wB97X-D     0.0 a
45.0 b
144.9 c
23.1 d
38.0 e
46.9 f
147.1 g
83.3 h
  0.0 a
57.1 b
92.2 c
29.9 d
39.5 e
31.9 f
110.6 g
63.6 h
  0.0 a
60.0 b
98.8 c
35.9 d
42.7 e
39.2 f
117.6 g
67.8 h
  0.0 a
54.1 b
103.0 c
30.5 d
41.2 e
40.8 f
117.6 g
69.9 h
    0.0 a
54.5 b
106.6 c
30.8 d
41.2 e
45.1 f
119.9 g
71.3 h
  0.0 a
60.0 b
98.8 c
35.9 d
42.7 e
39.2 f
117.6 g
67.8 h
0.0 a
55.6 b
104.2 c
31.4 d
41.8 e
43.7 f
118.2 g
70.3 h
  0.0 a
55.7 b
104.5 c
31.6 d
42.0 e
44.2 f
118.7 g
70.6 h
 
B97D3   0.0 a
59.7 b
171.0 c
41.6 e
67.1 f
159.7 g
101.1 h
    0.0 a
71.0 b
116.7 c
42.4 e
57.6 f
121.6 g
78.1 h
  0.0 a
73.0 b
123.0 c
45.6 e
64.3 f
128.5 g
81.9 h
  0.0 a
67.9 b
126.1 c
43.8 e
65.2 f
128.6 g
83.2 h
  0.0 a
69.2 b
126.8 c
44.3 e
68.9 f
129.6 g
82.9 h
      0.0 a
69.0 b
128.3 c
44.0 e
68.8 f
129.8 g
83.3 h
  0.0 a
69.1 b
128.7 c
41.8 d
44.3 e
69.4 f
130.5 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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
91.6 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
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
41.5 b
104.5 c
52.1 e
49.4 f
119.1 g
78.4 h
0.0 a
41.7 b
92.6 c
20.6 d
50.4 e
42.7 f
116.1 g
74.3 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
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
0.0 a
14.3 b
184.1 c
-3.1 d
43.8 e
71.6 f
160.9 g
106.1 h
0.0 a
5.8 b
175.5 c
0.0 a
21.8 b
173.7 c
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
46.8 h
  0.0 a
29.7 b
92.2 c
  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
0.0 a
27.8 b
76.5 c
35.7 e
28.1 f
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
       
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
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
 
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
 
B2PLYP=FULLultrafine         0.0 a
120.0 c
29.7 d
44.6 e
52.1 f
126.7 g
79.1 h
                         
Configuration interaction CID   0.0 a
23.1 b
176.3 c
0.0 a
23.1 b
176.3 c
0.0 a
41.3 b
176.1 c
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
                   
CISD   0.0 a
23.1 b
177.8 c
0.0 a
23.1 b
177.8 c
0.0 a
41.4 b
178.1 c
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
                   
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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
0.0 a
42.9 b
192.1 c
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
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
79.9 h
0.0 a
35.1 b
96.0 c
32.6 e
31.7 f
62.7 h
  0.0 a
40.6 b
115.3 c
  0.0 a
45.2 b
108.1 c
0.0 a
40.0 b
105.1 c
37.2 e
39.8 f
70.2 h
0.0 a
109.6 c
   
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
0.0 a
25.0 b
188.0 c
0.0 a
42.4 b
187.4 c
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
0.0 a
47.9 b
105.4 c
0.0 a
36.2 b
101.5 c
0.0 a
36.8 b
99.5 c
0.0 a
35.0 b
91.8 c
  0.0 a
41.5 b
111.4 c
  0.0 a
45.1 b
103.4 c
0.0 a
40.2 b
0.0 a
46.7 b
106.7 c
   
CCSD         0.0 a
41.7 b
103.5 c
37.0 e
36.4 f
67.5 h
       
NC
NC
NC
NC
  0.0 a
41.4 b
114.7 c
  0.0 a
45.9 b
107.4 c
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
   
CCSD=FULL        
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
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
91.3 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
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
86.0 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
62.6 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
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
159.8 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

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 a
20.7 d
1741.2 e
43.5 f
113.8 g
71.9 h
0.0 a
25.2 d
50.8 e
39.0 f
117.0 g
74.4 h
0.0 a
21.1 d
48.5 e
42.6 f
115.2 g
72.9 h
0.0 a
-33.5 d
-12.8 e
-28.3 f
47.1 g
380.2 h
  0.0 a
21.1 d
48.5 e
42.6 f
115.2 g
72.9 h
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC
NC
0.0 a
23.2 d
52.7 e
39.7 f
116.6 g
75.8 h
0.0 a
19.8 d
50.3 e
42.7 f
115.4 g
74.1 h
0.0 a
31.8 d
56.3 e
46.2 f
124.7 g
80.4 h
  0.0 a
19.8 d
50.3 e
42.7 f
115.4 g
74.1 h
MP2FC// MP2FC/6-31G* 0.0 a
18.4 d
51.3 e
45.0 f
116.0 g
75.1 h
0.0 a
20.8 d
53.9 e
41.5 f
78.5 h
0.0 a
18.5 d
51.7 e
44.0 f
117.1 g
76.0 h
0.0 a
29.1 d
57.5 e
48.1 f
126.8 g
83.2 h
0.0 a
18.4 d
50.8 e
44.2 f
117.6 g
76.3 h
0.0 a
18.5 d
51.7 e
44.0 f
117.1 g
76.0 h
MP4// HF/6-31G* 0.0 a
27.8 d
47.2 e
49.9 f
123.4 g
78.6 h
0.0 a
34.9 d
50.2 e
47.0 f
128.8 g
81.2 h
0.0 a
28.6 d
47.8 e
49.9 f
125.4 g
80.1 h
    0.0 a
28.6 d
47.8 e
49.9 f
125.4 g
80.1 h
MP4// B3LYP/6-31G*   0.0 a
32.6 d
51.9 e
47.5 f
127.1 g
83.0 h
0.0 a
28.0 d
49.5 e
50.1 f
125.5 g
81.0 h
    0.0 a
28.0 d
49.5 e
50.1 f
125.5 g
81.0 h
MP4// MP2/6-31G* 0.0 a
28.8 d
49.7 e
51.3 f
127.3 g
80.5 h
  0.0 a
26.7 d
50.8 e
51.7 f
127.4 g
83.2 h
    0.0 a
26.7 d
50.8 e
51.7 f
127.4 g
83.2 h
Coupled Cluster CCSD// HF/6-31G*   0.0 a
36.9 d
50.7 e
48.0 f
130.3 g
82.4 h
0.0 a
31.6 d
48.3 e
51.0 f
128.0 g
80.7 h
    0.0 a
31.6 d
48.3 e
51.0 f
128.0 g
80.7 h
CCSD(T)// HF/6-31G*   0.0 a
39.7 d
51.3 e
49.2 f
131.6 g
84.5 h
0.0 a
34.6 d
48.9 e
51.8 f
129.1 g
82.4 h
    0.0 a
34.6 d
48.9 e
51.8 f
129.1 g
82.4 h
CCSD// B3LYP/6-31G*
NC
NC
NC
NC
NC
0.0 a
36.5 d
48.4 f
129.9 g
83.1 h
       
CCSD(T)// B3LYP/6-31G*
NC
NC
NC
NC
NC
0.0 a
39.3 d
53.0 e
50.1 f
131.4 g
85.7 h
       
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
NC
NC
   
NC
NC
NC
NC
CCSD// MP2FC/6-31G* 0.0 a
30.9 d
50.2 e
51.7 f
128.1 g
81.5 h
0.0 a
35.0 d
53.1 e
50.5 f
85.9 h
0.0 a
31.5 d
50.6 e
52.2 f
130.0 g
83.0 h
0.0 a
41.3 d
55.9 e
54.4 f
137.7 g
88.7 h
0.0 a
30.6 d
49.6 e
51.4 f
129.5 g
82.5 h
0.0 a
31.5 d
50.6 e
52.2 f
130.0 g
83.0 h
CCSD(T)// MP2FC/6-31G* 0.0 a
33.5 d
51.3 e
53.6 f
129.6 g
84.0 h
0.0 a
37.4 d
54.2 e
52.3 f
88.7 h
0.0 a
34.1 d
51.8 e
53.6 f
85.4 h
0.0 a
44.0 d
57.0 e
56.2 f
139.5 g
91.4 h
0.0 a
33.2 d
50.7 e
53.0 f
131.1 g
85.0 h
0.0 a
34.1 d
51.8 e
53.6 f
85.4 h
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.