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

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

Isomers of C4H6

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
126.1 c
31.4 d
46.6 e
61.0 f
129.6 g
85.5 h
G2MP2 0.0 a
54.2 b
118.5 c
32.6 d
46.5 e
58.3 f
127.2 g
83.4 h
G2 0.0 a
53.7 b
119.1 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
31.0 d
46.9 e
59.6 f
129.0 g
83.8 h
G3MP2 0.0 a
56.4 b
126.6 c
34.1 d
46.7 e
62.4 f
131.7 g
86.9 h
CBS-Q 0.0 a
49.0 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 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
129.8 c
24.9 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
55.1 b
141.9 c
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
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
55.2 b
142.9 c
29.8 d
53.0 e
69.2 f
142.3 g
93.8 h
density functional LSDA 0.0 a
48.9 b
38.0 c
39.1 e
-43.8 f
79.5 g
26.2 h 		0.0 a
55.7 b
113.6 c
25.2 d
34.0 e
29.9 f
130.4 g
69.0 h 		0.0 a
55.7 b
113.6 c
25.2 d
34.0 e
29.9 f
130.4 g
69.0 h 		0.0 a
71.5 b
112.4 c
35.7 d
39.2 e
37.8 f
125.4 g
67.0 h 		0.0 a
67.8 b
57.4 c
31.1 d
35.2 e
15.1 f
93.5 g
46.6 h 		0.0 a
69.1 b
58.2 c
33.2 d
36.2 e
16.0 f
94.6 g
47.3 h 		0.0 a
68.7 b
62.6 c
35.7 d
37.6 e
21.1 f
99.4 g
49.4 h 		0.0 a
60.3 b
67.6 c
26.1 d
34.3 e
21.4 f
99.7 g
51.3 h 		0.0 a
63.1 b
68.5 c
31.0 d
36.3 e
23.8 f
101.1 g
52.0 h 		0.0 a
64.9 b
58.0 c
30.3 d
34.1 e
16.7 f
92.6 g
44.0 h 		    0.0 a
71.5 b
61.9 c
37.9 d
39.5 e
17.3 f
100.2 g
50.7 h 		0.0 a
65.5 b
68.8 c
32.6 d
37.4 e
26.3 f
102.3 g
52.0 h 		0.0 a
72.0 b
63.7 c
40.6 d
41.6 e
20.6 f
103.7 g
51.5 h 		  0.0 a
65.5 b
68.8 c
32.6 d
37.4 e
26.3 f
102.3 g
52.0 h
SVWN   0.0 a
55.7 b
113.6 c
25.1 d
34.0 e
29.9 f
130.4 g
69.1 h 		    0.0 a
67.8 b
57.4 c
31.0 d
35.2 e
15.1 f
93.5 g
46.6 h 		  0.0 a
68.7 b
62.6 c
35.7 d
37.6 e
21.1 f
99.5 g
49.4 h 		                   
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
177.6 c
29.3 d
37.4 e
70.4 f
159.6 g
102.7 h 		0.0 a
56.3 b
177.6 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
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
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
72.7 b
140.0 c
45.5 d
45.6 e
70.0 f
139.5 g
89.8 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
B1B95 0.0 a
31.2 b
-3.5 d
36.4 e
-34.4 f
78.7 g
30.4 h 		0.0 a
48.8 b
22.8 d
36.5 e
44.5 f
140.2 g
79.0 h 		0.0 a
48.8 b
22.8 d
36.5 e
44.5 f
140.2 g
79.0 h 		0.0 a
65.1 b
32.3 d
41.4 e
53.3 f
135.5 g
76.8 h 		0.0 a
60.6 b
27.2 d
37.7 e
29.1 f
99.7 g
55.5 h 		0.0 a
62.5 b
29.8 d
38.4 e
31.2 f
101.1 g
56.6 h 		0.0 a
63.3 b
81.0 c
33.2 d
40.5 e
36.9 f
106.8 g
59.8 h 		0.0 a
55.7 b
23.9 d
37.3 e
35.8 f
105.8 g
61.1 h 		0.0 a
58.2 b
28.5 d
39.0 e
38.0 f
107.1 g
61.6 h 		0.0 a
57.7 b
25.6 d
35.8 e
31.3 f
98.5 g
53.8 h 		    0.0 a
65.4 b
33.9 d
41.4 e
32.8 f
106.5 g
60.5 h 		0.0 a
59.1 b
28.8 d
40.0 e
39.2 f
107.4 g
61.0 h
NC
NC
NC
NC
NC
NC		   0.0 a
59.1 b
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
68.8 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
63.6 b
132.4 c
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
69.2 b
45.0 e 		0.0 a
63.4 b
133.3 c
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h 		0.0 a
69.7 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
63.4 b
133.3 c
34.5 d
42.9 e
67.0 f
133.2 g
84.8 h
B3LYPultrafine         0.0 a
64.9 b
32.4 d
40.2 e
53.4 f
123.3 g
77.6 h 		  0.0 a
67.4 b
43.8 e
61.3 f
82.2 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
62.9 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
114.0 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
67.1 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
67.3 b
95.8 c
37.6 d
43.9 e
41.4 f
116.8 g
67.3 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
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
50.3 b
137.6 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
62.2 b
82.9 c
28.9 d
38.9 e
31.0 f
105.4 g
59.2 h 		0.0 a
63.6 b
83.4 c
31.3 d
39.9 e
32.1 f
106.4 g
59.7 h 		0.0 a
64.9 b
89.3 c
35.3 d
42.2 e
38.0 f
112.4 g
63.2 h 		0.0 a
57.3 b
92.1 c
25.6 d
38.8 e
37.1 f
111.1 g
64.5 h 		0.0 a
59.8 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
66.7 b
88.2 c
35.7 d
43.0 e
34.4 f
112.0 g
64.3 h 		0.0 a
61.2 b
94.4 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
61.2 b
94.4 c
30.7 d
41.1 e
42.2 f
113.3 g
65.4 h
M06-2X         0.0 a
52.2 b
74.6 c
22.5 d
39.3 e
37.5 f
100.9 g
58.9 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
137.4 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
65.2 b
97.9 c
34.4 d
38.9 e
47.2 f
113.9 g
66.7 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
65.1 b
99.1 c
33.9 d
38.8 e
46.8 f
114.3 g
67.2 h
PBEPBEultrafine         0.0 a
67.3 b
88.4 c
32.7 d
36.9 e
36.5 f
106.2 g
61.9 h 		                       
HSEh1PBE         0.0 a
62.7 b
79.8 c
29.5 d
39.0 e
30.9 f
103.9 g
58.2 h 		                       
Moller Plesset perturbation MP2FC 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
14.4 b
184.4 c
-3.0 d
43.8 e
71.7 f
161.1 g
106.3 h 		0.0 a
14.4 b
184.4 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
38.0 f
109.1 g
70.5 h 		0.0 a
40.3 b
91.1 c
17.7 d
49.9 e
38.1 f
109.2 g
71.1 h 		0.0 a
46.8 b
98.6 c
26.9 d
53.6 e
47.1 f
118.0 g
75.8 h 		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
83.6 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
19.7 d
52.1 e
49.4 f
119.1 g
78.4 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
74.8 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
40.9 b
93.5 c
19.8 d
50.4 e
43.0 f
115.9 g
74.8 h
MP2FU   0.0 a
14.4 b
184.1 c
-3.1 d
43.8 e
71.6 f
160.9 g
106.1 h 		    0.0 a
37.8 b
90.5 c
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
43.3 b
95.5 c
21.2 d
51.9 e
40.2 f
116.1 g
76.3 h 		       
MP3         0.0 a
54.5 b
105.6 c
32.5 d
48.2 e
42.5 f
119.4 g
75.0 h 		                       
MP4         0.0 a
112.6 c
48.4 e
47.5 f
79.0 h 		                       
B2PLYP         0.0 a
54.1 b
113.0 c
26.0 d
44.1 e
49.0 f
120.8 g
77.3 h 		  0.0 a
59.0 b
120.3 c
34.5 d
48.2 e
57.4 f
129.1 g
82.1 h 		                   
Configuration interaction CID         0.0 a
50.5 b
103.6 c
42.0 f
118.3 g
72.5 h 		                       
CISD         0.0 a
50.6 b
105.6 c
25.6 d
43.1 f
119.5 g
73.6 h 		                       
Quadratic configuration interaction QCISD   0.0 a
34.3 b
200.3 c
17.3 d
43.0 e
77.1 f
174.1 g
112.1 h 		    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 		               
Coupled Cluster CCD         0.0 a
51.6 b
110.0 c
29.1 d
47.7 e
44.8 f
121.2 g
76.1 h 		                       
CCSD(T)         0.0 a
49.5 e
49.7 f 		                       
Methods with effective core potentials (select basis sets)
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
81.1 b
106.6 c
59.2 d
55.5 e
32.7 f
131.9 g
74.0 h 		0.0 a
78.6 b
50.3 c
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
83.9 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
172.8 c
37.9 d
47.7 e
69.6 f
158.3 g
96.3 h
Moller Plesset perturbation MP2FC 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
172.0 c
54.9 e
69.8 f
157.1 g
105.2 h 		0.0 a
39.0 b
93.1 c
51.5 e
37.0 f
113.8 g
74.9 h 		0.0 a
27.9 b
185.8 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
42.5 b
175.3 c
20.7 d
1741.2 e
43.5 f
113.8 g
71.9 h 		0.0 a
47.9 b
94.9 c
25.2 d
50.8 e
39.0 f
117.0 g
74.4 h 		0.0 a
42.9 b
92.7 c
21.1 d
48.5 e
42.6 f
115.2 g
72.9 h 		0.0 a
-28.2 b
105.3 c
-33.5 d
-12.8 e
-28.3 f
47.1 g
380.2 h 		  0.0 a
42.9 b
92.7 c
21.1 d
48.5 e
42.6 f
115.2 g
72.9 h
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC
NC
NC		 0.0 a
45.3 b
95.3 c
23.2 d
52.7 e
39.7 f
116.6 g
75.8 h 		0.0 a
41.1 b
93.0 c
19.8 d
50.3 e
42.7 f
115.4 g
74.1 h 		0.0 a
50.4 b
100.6 c
31.8 d
56.3 e
46.2 f
124.7 g
80.4 h 		  0.0 a
41.1 b
93.0 c
19.8 d
50.3 e
42.7 f
115.4 g
74.1 h
MP2FC// MP2FC/6-31G* 0.0 a
40.1 b
18.4 d
51.3 e
45.0 f
116.0 g
75.1 h 		0.0 a
43.3 b
98.4 c
20.8 d
53.9 e
41.5 f
78.5 h 		0.0 a
40.4 b
95.0 c
18.5 d
51.7 e
44.0 f
117.1 g
76.0 h 		0.0 a
48.3 b
104.0 c
29.1 d
57.5 e
48.1 f
126.8 g
83.2 h 		0.0 a
39.8 b
95.7 c
18.4 d
50.8 e
44.2 f
117.6 g
76.3 h 		0.0 a
40.4 b
95.0 c
18.5 d
51.7 e
44.0 f
117.1 g
76.0 h
MP4// HF/6-31G* 0.0 a
49.2 b
108.0 c
27.8 d
47.2 e
49.9 f
123.4 g
78.6 h 		0.0 a
57.7 b
114.9 c
34.9 d
50.2 e
47.0 f
128.8 g
81.2 h 		0.0 a
50.0 b
111.4 c
28.6 d
47.8 e
49.9 f
125.4 g
80.1 h 		    0.0 a
50.0 b
111.4 c
28.6 d
47.8 e
49.9 f
125.4 g
80.1 h
MP4// B3LYP/6-31G*   0.0 a
54.2 b
114.1 c
32.6 d
51.9 e
47.5 f
127.1 g
83.0 h 		0.0 a
48.6 b
111.6 c
28.0 d
49.5 e
50.1 f
125.5 g
81.0 h 		    0.0 a
48.6 b
111.6 c
28.0 d
49.5 e
50.1 f
125.5 g
81.0 h
MP4// MP2/6-31G* 0.0 a
50.4 b
28.8 d
49.7 e
51.3 f
127.3 g
80.5 h 		  0.0 a
48.0 b
114.1 c
26.7 d
50.8 e
51.7 f
127.4 g
83.2 h 		    0.0 a
48.0 b
114.1 c
26.7 d
50.8 e
51.7 f
127.4 g
83.2 h
Coupled Cluster CCSD// HF/6-31G*   0.0 a
59.0 b
117.1 c
36.9 d
50.7 e
48.0 f
130.3 g
82.4 h 		0.0 a
52.8 b
115.3 c
31.6 d
48.3 e
51.0 f
128.0 g
80.7 h 		    0.0 a
52.8 b
115.3 c
31.6 d
48.3 e
51.0 f
128.0 g
80.7 h
CCSD(T)// HF/6-31G*   0.0 a
61.4 b
119.2 c
39.7 d
51.3 e
49.2 f
131.6 g
84.5 h 		0.0 a
55.2 b
116.4 c
34.6 d
48.9 e
51.8 f
129.1 g
82.4 h 		    0.0 a
55.2 b
116.4 c
34.6 d
48.9 e
51.8 f
129.1 g
82.4 h
CCSD// B3LYP/6-31G*
NC
NC
NC
NC
NC
NC		 0.0 a
57.5 b
36.5 d
48.4 f
129.9 g
83.1 h 		       
CCSD(T)// B3LYP/6-31G*
NC
NC
NC
NC
NC
NC		 0.0 a
59.9 b
119.6 c
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
NC
NC
CCSD// MP2FC/6-31G* 0.0 a
51.8 b
30.9 d
50.2 e
51.7 f
128.1 g
81.5 h 		0.0 a
56.6 b
120.7 c
35.0 d
53.1 e
50.5 f
85.9 h 		0.0 a
52.6 b
117.5 c
31.5 d
50.6 e
52.2 f
130.0 g
83.0 h 		0.0 a
59.7 b
124.0 c
41.3 d
55.9 e
54.4 f
137.7 g
88.7 h 		0.0 a
51.4 b
117.0 c
30.6 d
49.6 e
51.4 f
129.5 g
82.5 h 		0.0 a
52.6 b
117.5 c
31.5 d
50.6 e
52.2 f
130.0 g
83.0 h
CCSD(T)// MP2FC/6-31G* 0.0 a
53.9 b
33.5 d
51.3 e
53.6 f
129.6 g
84.0 h 		0.0 a
58.6 b
123.4 c
37.4 d
54.2 e
52.3 f
88.7 h 		0.0 a
54.5 b
119.2 c
34.1 d
51.8 e
53.6 f
85.4 h 		0.0 a
61.9 b
126.3 c
44.0 d
57.0 e
56.2 f
139.5 g
91.4 h 		0.0 a
53.4 b
118.9 c
33.2 d
50.7 e
53.0 f
131.1 g
85.0 h 		0.0 a
54.5 b
119.2 c
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 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.