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

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

Isomers of C6H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H8 592574 1,3-Cyclohexadiene 0.0 sketch of 1,3-Cyclohexadiene
b C6H8 628411 1,4-Cyclohexadiene 2.8 sketch of 1,4-Cyclohexadiene
c C6H8 930267 3-Methylenecyclopentene 9.3 sketch of 3-Methylenecyclopentene
d C6H8 694019 Bicyclo[3.1.0]hex-2-ene 52.0 sketch of Bicyclo[3.1.0]hex-2-ene
e C6H8 821078 1,3,5-Hexatriene, (E)- 61.6 sketch of 1,3,5-Hexatriene, (E)-
f C6H8 2612466 1,3,5-Hexatriene, (Z)- 65.8 sketch of 1,3,5-Hexatriene, (Z)-
g C6H8 822413 Bicyclo[2.1.1]hex-2-ene 144.8 sketch of Bicyclo[2.1.1]hex-2-ene
h C6H8 59660649 cis-2,3,4-Hexatriene 158.6 sketch of cis-2,3,4-Hexatriene
i C6H8 59660650 trans-2,3,4-Hexatriene 158.6 sketch of trans-2,3,4-Hexatriene
j C6H8 30830207 Bicyclo[2.2.0]hex-1(4)-ene 197.6 sketch of Bicyclo[2.2.0]hex-1(4)-ene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-2.0 b
36.3 c
105.7 d
106.4 e
111.1 f
242.8 g
398.9 j
PM3 0.0 a
-4.9 b
14.8 c
77.5 d
-199.8 e
97.5 f
182.7 g
155.3 h
155.3 i
319.8 j
PM6 0.0 a
-2.4 b
11.4 c
56.5 d
192.0 e
95.4 f
161.9 g
163.9 h
163.8 i
278.9 j
MNDOd 0.0 a
-0.6 b
27.2 c
81.7 d
117.4 e
122.9 f
193.0 g
149.2 h
149.2 i
277.1 j
composite G1 0.0 a
1.0 b
-0.7 c
50.2 d
46.9 e
54.7 f
125.9 g
134.2 h
134.2 i
273.5 j
G2MP2 0.0 a
2.0 b
-0.0 c
46.8 d
48.2 e
55.8 f
119.1 g
136.1 h
136.6 i
269.1 j
G2 0.0 a
2.5 b
-0.3 c
46.8 d
48.2 e
56.1 f
119.5 g
136.1 h
136.6 i
269.6 j
G3 0.0 a
0.5 b
-0.3 c
48.5 d
47.5 e
55.0 f
123.0 g
133.8 h
134.6 i
273.2 j
G3B3 0.0 a
-0.3 b
0.3 c
47.8 d
47.7 e
54.7 f
121.3 g
136.3 h
136.2 i
271.3 j
G3MP2 0.0 a
0.2 b
0.2 c
50.9 d
46.0 e
53.3 f
124.2 g
134.5 h
134.3 i
274.2 j
CBS-Q
NC
NC
molecular mechanics MM3
191.5 d
157.0 e
163.1 f
186.8 g
-134.5 h
367.6 j
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
1.7 b
6.1 c
15.2 d
187.9 e
196.0 f
75.7 g
247.3 h
247.3 i
253.9 j 		0.0 a
-1.2 b
3.2 c
58.7 e
67.2 f
135.9 g
145.7 h
145.6 i
332.2 j 		0.0 a
-1.2 b
3.2 c
58.7 e
67.2 f
135.9 g
145.7 h
145.6 i
332.2 j 		0.0 a
-2.4 b
2.5 c
42.8 e
51.7 f
174.8 g
146.2 h
146.1 i
341.9 j 		0.0 a
-4.6 b
2.0 c
54.9 d
55.9 e
65.0 f
148.7 g
156.3 h
156.3 i
294.2 j 		0.0 a
-4.9 b
1.5 c
53.8 e
62.9 f
148.8 g
156.3 h
156.3 i
295.7 j
NC		 0.0 a
-5.2 b
1.8 c
50.1 e
59.3 f
152.4 g
150.3 h
150.3 i
295.9 j 		0.0 a
-5.4 b
0.8 c
58.0 d
45.6 e
54.8 f
151.7 g
150.2 h
150.2 i
298.9 j 		0.0 a
-6.8 b
-1.4 c
53.3 d
49.6 e
59.0 f
147.4 g
146.7 h
146.7 i
289.8 j 		0.0 a
-6.3 b
-0.2 c
58.7 d
40.8 e
49.9 f
154.4 g
147.9 h
147.8 i
301.9 j 		0.0 a
-6.4 b
1.1 c
57.6 d
47.8 e
57.1 f
151.2 g
156.4 h
156.4 i
297.0 j 		0.0 a
-6.9 b
-0.4 c
40.7 e
156.2 g
148.1 h
148.1 i
301.4 j 		0.0 a
-6.5 b
0.3 c
59.1 d
47.4 e
56.4 f
151.9 g
159.5 h
159.7 i
298.9 j 		0.0 a
-6.9 b
-0.2 c
60.2 d
40.2 e
49.1 f
156.8 g
148.2 h
148.1 i
302.8 j 		0.0 a
-6.9 b
-0.4 c
40.7 e
156.2 g
148.1 h
148.1 i
301.4 j
density functional LSDA 0.0 a
7.7 b
6.0 c
11.8 d
175.5 e
179.9 f
59.0 g
235.4 h
235.4 i
219.0 j 		0.0 a
3.7 b
8.5 c
44.9 d
105.2 e
110.7 f
95.5 g
167.2 h
167.1 i
277.9 j 		0.0 a
3.7 b
8.5 c
44.9 d
105.2 e
110.7 f
95.5 g
167.2 h
167.1 i
277.9 j 		0.0 a
3.2 b
5.1 c
47.9 d
85.3 e
91.9 f
126.9 g
158.8 h
158.9 i
277.2 j 		0.0 a
2.8 b
3.4 c
26.7 d
95.2 e
101.9 f
103.7 g
162.0 h
162.0 i
236.2 j 		0.0 a
2.4 b
3.3 c
26.5 d
93.8 e
100.4 f
104.0 g
163.0 h
163.1 i
238.3 j 		0.0 a
3.8 b
4.4 c
28.6 d
89.8 e
96.6 f
106.8 g
162.0 h
162.0 i
244.1 j 		0.0 a
2.7 b
6.0 c
31.4 d
92.7 e
99.8 f
110.1 g
156.0 h
156.0 i
244.9 j 		0.0 a
2.6 b
4.8 c
29.6 d
88.0 e
94.7 f
109.0 g
156.5 h
156.5 i
247.5 j 		0.0 a
1.4 b
1.4 c
24.1 d
93.2 e
99.9 f
101.3 g
157.8 h
157.9 i
237.6 j 		  0.0 a
2.1 b
4.3 c
27.3 d
93.3 e
100.0 f
102.7 g
169.3 h
169.4 i
240.5 j 		0.0 a
1.2 b
3.7 c
29.5 d
84.8 e
91.7 f
112.8 g
156.6 h
156.6 i
249.6 j 		0.0 a
1.8 b
3.8 c
27.3 d
91.8 e
98.4 f
106.8 g
170.8 h
170.9 i
244.2 j 		  0.0 a
1.2 b
3.7 c
29.5 d
84.8 e
91.7 f
112.8 g
156.6 h
156.6 i
249.6 j
BLYP 0.0 a
8.3 b
2.7 c
43.7 d
119.3 e
125.9 f
95.1 g
176.0 h
176.0 i 		0.0 a
3.1 b
0.6 c
40.3 e
48.1 f
129.8 g
104.4 h
104.4 i
286.1 j 		0.0 a
3.1 b
286.1 j 		0.0 a
3.2 b
-0.6 c
80.2 d
20.5 e
29.0 f
165.6 g
96.6 h
96.6 i
295.0 j 		0.0 a
2.3 b
-1.9 c
62.1 d
30.1 e
38.8 f
146.0 g
99.4 i
260.8 j 		0.0 a
2.2 b
-1.8 c
61.9 d
28.9 e
37.5 f
146.0 g
100.8 h
100.7 i
263.2 j 		0.0 a
3.2 b
-1.3 c
64.3 d
22.2 e
30.9 f
149.3 g
98.4 h
98.4 i
269.2 j 		0.0 a
2.1 b
267.8 j 		0.0 a
2.1 b
-1.2 c
65.1 d
21.1 e
29.9 f
152.2 g
91.4 h
91.4 i
270.5 j 		0.0 a
1.4 b
-3.6 c
60.6 d
26.7 e
35.3 f
145.3 g
92.7 h
92.7 i
263.5 j 		  0.0 a
2.0 b
-0.3 c
63.3 d
27.5 e
36.4 f
146.2 g
107.0 h
107.1 i
267.4 j 		0.0 a
1.1 b
-2.1 c
65.9 d
16.1 e
24.9 f
156.4 g
89.3 i
273.9 j 		0.0 a
1.9 b
-1.3 c
63.0 d
24.6 e
33.2 f
149.5 g
106.6 h
106.6 i
269.6 j 		  0.0 a
1.1 b
-2.1 c
65.9 d
16.1 e
24.9 f
156.4 g
89.3 i
273.9 j
B1B95 0.0 a
5.9 b
1.5 c
13.0 d
153.3 e
159.6 f
58.8 g
209.3 h
209.2 i
216.2 j 		0.0 a
3.5 b
3.0 c
45.8 d
76.8 e
83.4 f
90.6 g
144.0 h
143.9 i
277.8 j 		0.0 a
3.5 b
3.0 c
45.8 d
76.8 e
83.4 f
90.6 g
144.0 h
143.9 i
277.8 j 		0.0 a
1.9 b
-0.4 c
50.1 d
55.6 e
63.3 f
125.8 g
133.3 h
133.3 i
279.2 j 		0.0 a
4.7 b
2.6 c
32.0 d
71.3 e
79.1 f
107.9 g
143.2 h
143.2 i
243.3 j 		0.0 a
0.7 b
-1.8 c
28.5 d
63.5 e
71.4 f
104.8 g
136.9 h
136.9 i
240.5 j 		0.0 a
1.7 b
-1.2 c
31.0 d
58.8 e
66.6 f
107.8 g
136.5 h
136.5 i
246.7 j 		0.0 a
0.9 b
-0.6 c
32.7 d
61.7 e
69.6 f
108.4 g
131.1 h
131.1 i
243.1 j 		0.0 a
0.8 b
-1.7 c
30.9 d
57.4 e
65.1 f
107.5 g
131.5 h
131.5 i
245.7 j 		0.0 a
-0.6 b
-4.7 c
26.0 d
61.5 e
69.5 f
101.6 g
129.9 h
129.9 i
236.7 j 		  0.0 a
-0.2 b
-1.5 c
29.6 d
61.7 e
69.6 f
104.3 g
141.5 h
141.5 i
241.4 j 		0.0 a
4.0 b
1.8 c
34.5 d
61.3 e
69.0 f
113.7 g
138.4 h
138.4 i
252.8 j 		0.0 a
3.8 b
2.1 c
33.5 d
66.5 e
110.3 g
150.2 h
150.2 i
248.5 j 		0.0 a 0.0 a
4.0 b
1.8 c
34.5 d
61.3 e
69.0 f
113.7 g
138.4 h
138.4 i
252.8 j
B3LYP 0.0 a
6.5 b
4.4 c
33.3 d
143.7 e
150.3 f
85.9 g
201.1 h
201.1 i
237.3 j 		0.0 a
2.0 b
2.9 c
68.5 d
56.8 e
64.3 f
125.8 g
125.3 h
125.2 i
296.0 j 		0.0 a
2.0 b
2.9 c
68.5 d
56.8 e
64.4 f
125.8 g
125.3 h
125.2 i
296.0 j 		0.0 a
1.7 b
1.3 c
37.6 e
46.0 f
161.8 g
118.6 h
118.6 i
303.1 j 		0.0 a
0.7 b
0.2 c
54.5 d
48.0 e
56.4 f
140.6 g
122.3 h
122.3 i
265.3 j 		0.0 a
0.5 b
0.2 c
54.1 d
46.5 e
54.9 f
140.5 g
123.4 h
123.4 i
267.5 j 		0.0 a
1.5 b
0.7 c
57.0 d
40.2 e
48.5 f
144.2 g
122.1 h
122.1 i
274.4 j 		0.0 a
0.4 b
1.5 c
59.4 d
42.6 e
51.3 f
147.5 g
114.3 h
114.3 i
272.0 j 		0.0 a
0.3 b
0.5 c
57.8 d
38.3 e
46.8 f
146.5 g
115.2 h
115.2 i
274.9 j 		0.0 a
-0.5 b
-1.9 c
53.2 d
43.5 e
51.9 f
140.1 g
114.6 h
114.6 i
267.1 j 		0.0 a
-0.1 b
0.1 c
58.2 d
33.8 e
42.3 f
149.4 g
114.1 h
114.0 i
279.1 j 		0.0 a
0.0 b
1.2 c
56.1 d
44.4 e
53.0 f
141.3 g
128.8 h
128.9 i
271.1 j 		0.0 a
-0.7 b
-0.3 c
58.7 d
33.5 e
42.1 f
150.8 g
113.3 i
278.1 j 		0.0 a
-0.0 b
0.4 c
56.6 d
41.5 e
49.8 f
144.9 g
129.3 h
129.9 i
274.2 j 		  0.0 a
-0.7 b
-0.3 c
58.7 d
33.5 e
42.1 f
150.8 g
113.3 i
278.1 j
B3LYPultrafine         0.0 a
0.6 b
0.1 c
54.5 d
48.0 e
56.5 f
140.6 g
122.3 h
122.3 i
265.3 j 		                     
B3PW91 0.0 a
6.2 b
3.2 c
21.5 d
154.8 e
161.8 f
72.5 g
211.1 h
211.1 i 		0.0 a
2.5 b
3.2 c
53.4 d
75.9 e
83.4 f
105.1 g
143.2 h
143.1 i
284.1 j 		0.0 a
2.5 b
3.1 c
53.4 d
75.9 e
83.4 f
105.1 g
143.2 h
143.1 i
284.1 j 		0.0 a
1.6 b
0.8 c
58.8 d
55.2 e
63.6 f
142.2 g
133.4 h
133.3 i
289.3 j 		0.0 a
0.6 b
-0.4 c
38.2 d
65.4 e
73.9 f
120.7 g
136.7 h
136.7 i
249.3 j 		0.0 a
0.3 b
-0.5 c
37.8 d
63.8 e
72.2 f
120.7 g
137.5 h
137.5 i
251.3 j 		0.0 a
1.2 b
0.1 c
40.1 d
59.2 e
67.6 f
123.6 g
137.5 h
137.5 i
257.3 j 		0.0 a
0.2 b
0.9 c
42.5 d
61.6 e
70.2 f
125.8 g
131.6 h
131.6 i
254.8 j 		0.0 a
0.1 b
-0.2 c
40.8 d
57.3 e
65.7 f
124.8 g
132.1 h
132.1 i
257.5 j 		0.0 a
-0.9 b
-2.8 c
36.7 d
61.3 e
69.8 f
119.7 g
130.3 h
130.3 i
249.4 j 		  0.0 a
-0.5 b
0.2 c
39.3 d
62.3 e
70.8 f
121.0 g
142.4 h
142.4 i
253.7 j 		0.0 a
-1.3 b
-1.4 c
41.2 d
53.6 e
62.1 f
128.4 g
130.0 h
129.9 i
259.1 j 		0.0 a
-0.6 b
-0.6 c
40.0 d
60.8 e
69.0 f
123.9 g
143.8 h
143.8 i
255.7 j 		  0.0 a
-1.3 b
-1.4 c
41.2 d
53.6 e
62.1 f
128.4 g
130.0 h
129.9 i
259.1 j
mPW1PW91 0.0 a
5.9 b
3.9 c
17.9 d
163.7 e
170.5 f
68.1 g
221.0 h
221.0 i
226.7 j 		0.0 a
2.5 b
4.2 c
50.5 d
83.6 e
90.9 f
101.0 g
153.0 h
152.9 i
280.2 j 		0.0 a
2.6 b
4.3 c
50.5 d
83.8 e
91.1 f
101.0 g
153.3 h
153.2 i
285.6 j 		0.0 a
1.5 b
1.7 c
56.1 d
62.8 e
70.8 f
138.6 g
143.0 h
143.0 i
290.6 j 		0.0 a
0.4 b
0.5 c
35.2 d
72.7 e
80.9 f
116.7 g
146.1 h
146.1 i
244.3 j 		0.0 a
0.1 b
0.3 c
34.7 d
71.0 e
79.1 f
116.8 g
146.9 h
146.9 i
246.2 j 		0.0 a
1.2 b
1.0 c
37.3 d
66.2 e
74.2 f
119.8 g
146.9 h
146.9 i
252.8 j 		0.0 a
0.0 b
1.7 c
39.5 d
68.8 e
77.2 f
121.7 g
141.0 h
141.0 i
249.4 j 		0.0 a
-0.1 b
0.5 c
37.8 d
64.2 e
72.3 f
120.7 g
141.2 h
141.2 i
257.0 j 		0.0 a
-1.2 b
-2.1 c
33.6 d
68.1 e
76.4 f
115.8 g
139.3 h
139.3 i
248.9 j 		  0.0 a
-0.7 b
0.9 c
36.4 d
69.1 e
77.3 f
117.2 g
151.4 h
151.4 i
248.3 j 		0.0 a
-1.4 b
-5.7 c
33.3 d
55.4 e
63.7 f
119.5 g
134.0 h
133.9 i
253.7 j 		0.0 a
-0.7 b
0.1 c
37.3 d
67.5 e
75.5 f
120.0 g
152.5 h
152.5 i
255.4 j 		  0.0 a
-1.4 b
-5.7 c
33.3 d
55.4 e
63.7 f
119.5 g
134.0 h
133.9 i
253.7 j
PBEPBE 0.0 a
7.9 b
2.5 c
26.2 d
141.1 e
147.4 f
75.6 g
198.7 h
198.7 i 		0.0 a
3.9 b
2.3 c
53.3 d
71.6 e
78.6 f
100.6 g
135.4 h
135.3 i
271.9 j 		0.0 a
3.9 b
2.3 c
53.3 d
71.6 e
78.6 f
100.6 g
135.4 h
135.3 i
271.9 j 		0.0 a
3.1 b
-0.0 c
59.3 d
49.0 e
56.9 f
138.8 g
123.0 h
123.0 i
278.7 j 		0.0 a
2.3 b
-1.3 c
39.4 d
58.7 e
66.8 f
118.4 g
125.7 h
125.7 i
240.7 j 		0.0 a
2.1 b
-1.4 c
39.0 d
57.3 e
65.3 f
118.5 g
126.8 h
126.8 i
242.8 j 		0.0 a
3.2 b
-0.7 c
41.2 d
52.2 e
60.4 f
121.2 g
125.6 h
125.6 i
248.6 j 		0.0 a
2.2 b
0.2 c
43.1 d
55.5 e
63.9 f
123.1 g
119.8 h
119.9 i
246.0 j 		0.0 a
2.1 b
-0.9 c
41.4 d
51.3 e
59.4 f
122.1 g
120.6 h
120.6 i
248.7 j 		0.0 a
1.0 b
-3.6 c
37.2 d
55.6 e
63.8 f
116.5 g
120.8 h
120.8 i
240.8 j 		0.0 a
1.6 b
-1.5 c
41.0 d
47.8 e
56.0 f
123.6 g
119.4 h
119.3 i
251.4 j 		0.0 a
1.6 b
-0.5 c
40.0 d
56.0 e
64.2 f
117.9 g
132.2 h
132.3 i
245.4 j 		0.0 a
0.9 b
-2.2 c
41.6 d
47.5 e
55.8 f
125.2 g
118.6 h
118.6 i
250.2 j 		0.0 a
1.6 b
-1.2 c
40.3 d
54.1 e
62.2 f
121.0 g
132.8 h
132.8 i
247.2 j 		  0.0 a
0.9 b
-2.2 c
41.6 d
47.5 e
55.8 f
125.2 g
118.6 h
118.6 i
250.2 j
PBEPBEultrafine         0.0 a
2.3 b
-1.4 c
39.4 d
58.8 e
66.9 f
118.5 g
125.7 h
125.7 i
240.7 j 		                     
Moller Plesset perturbation MP2FC 0.0 a
4.0 b
4.9 c
44.4 d
140.7 e
147.0 f
88.5 g
203.2 h
203.2 i 		0.0 a
3.2 b
3.0 c
61.9 e
68.5 f
116.4 g
309.5 j 		0.0 a
3.2 b
3.0 c
61.9 e
68.5 f
116.4 g
138.0 h
309.5 j 		0.0 a
3.4 b
1.9 c
46.5 e
53.5 f
148.2 g
134.4 h
317.1 j
  f 		0.0 a
6.0 b
4.9 c
35.5 d
74.3 e
81.7 f
108.6 g
163.6 h
163.6 i
267.8 j 		0.0 a
8.3 b
5.6 c
39.2 d
67.9 e
72.4 f
114.1 g
165.2 h
165.2 i
276.6 j 		0.0 a
7.2 b
5.8 c
75.2 e
82.5 f
106.4 g
160.1 h
160.2 i
263.3 j 		0.0 a
7.4 b
5.0 c
35.6 d
73.6 e
80.6 f
102.2 g
160.1 h
160.2 i
262.8 j 		0.0 a
4.4 b
2.0 c
30.5 d
76.7 e
83.8 f
97.7 g
157.9 h
158.0 i
254.7 j 		  0.0 a
5.4 b
5.1 c
38.7 d
71.8 e
79.0 f
104.7 g
166.4 h
166.5 i
263.7 j
NC
NC		  
NC
MP2FU   0.0 a
3.3 b
309.6 j
  b
  j 		0.0 a
3.5 b
317.2 j 		0.0 a
5.4 b
4.8 c
34.6 d
75.1 e
82.7 f
108.9 g
162.3 h
162.4 i
267.0 j
NC
NC		 0.0 a
276.5 j 		0.0 a
7.2 b
5.9 c
35.8 d
76.5 e
83.9 f
105.4 g
160.6 h
160.7 i
263.3 j 		0.0 a
7.5 b
5.1 c
34.2 d
75.1 e
82.0 f
101.1 g
160.7 h
160.8 i
262.9 j 		    0.0 a
5.4 b
264.1 j
NC		    
NC
MP3         0.0 a
0.5 b
5.8 c
42.9 d
71.2 e
79.0 f
124.0 g
165.7 h
165.7 i
275.0 j 		                     
Configuration interaction CID  
NC
NC
NC		 0.0 a
-1.6 b
279.1 j 		   
NC		                
CISD  
NC
NC
NC		 0.0 a
-1.6 b
279.4 j 		   
NC		                
Quadratic configuration interaction QCISD   0.0 a
-0.4 b
310.6 j
NC
NC
NC
NC		 0.0 a
-0.5 b
276.7 j
  b
  e
  f
  j
NC
NC
NC
NC
NC
NC		    
NC		        
Coupled Cluster CCD  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		      
NC		        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
2.0 b
1.7 c
69.5 d
50.4 e
58.4 f
149.9 g
190.8 h
190.6 i
322.8 j 		0.0 a
0.5 b
2.4 c
45.5 d
64.8 e
73.3 f
119.0 g
198.2 h
197.8 i
283.0 j 		0.0 a
-1.9 b
-0.3 c
74.2 d
48.1 e
56.4 f
159.3 g
156.7 h
158.0 i
324.7 j 		0.0 a
-4.0 b
0.6 c
57.3 d
55.6 e
64.3 f
140.2 g
159.2 h
160.1 i
290.4 j 		0.0 a
-3.0 b
-0.8 c
79.9 d
43.8 e
51.7 f
170.3 g
153.7 h
153.4 i
336.3 j 		0.0 a
-3.0 b
-0.9 c
79.6 d
44.5 e
52.4 f
169.4 g
153.8 h
153.5 i
335.7 j
density functional B1B95 0.0 a
7.0 b
-2.3 c
35.0 d
65.7 e
72.9 f
94.8 g
172.3 h
171.8 i
251.2 j 		0.0 a
7.0 b
-2.4 c
13.4 d
77.7 e
85.0 f
69.9 g
177.4 h
176.7 i
220.4 j 		       
B3LYP 0.0 a
7.1 b
-1.4 c
62.3 d
41.7 e
49.3 f
128.4 g
155.7 h
155.1 i
276.0 j 		0.0 a
6.8 b
-1.3 c
44.0 d
52.5 e
60.2 f
108.8 g
159.5 h
158.7 i
250.0 j 		0.0 a
3.1 b
-1.9 c
69.4 d
39.6 e
47.7 f
143.5 g
128.5 h
129.5 i
282.5 j 		0.0 a
2.1 b
-1.4 c
55.1 d
46.3 e
54.6 f
129.7 g
126.3 h
127.1 i
259.7 j 		0.0 a
2.1 b
-3.8 c
71.4 d
37.7 e
45.3 f
148.2 g
126.0 h
125.5 i
288.1 j 		0.0 a
2.1 b
-3.9 c
71.2 d
37.5 e
45.0 f
148.2 g
125.8 h
125.4 i
288.1 j
Moller Plesset perturbation MP2FC 0.0 a
8.0 b
-3.0 c
61.3 d
49.6 e
55.6 f
123.9 g
290.1 j 		0.0 a
10.5 b
1.8 c
26.4 d
81.7 e
88.2 f
81.5 g
198.3 h
196.9 i
246.9 j 		0.0 a
6.8 b
-1.4 c
61.6 d
47.9 e
52.9 f
127.2 g
146.7 h
298.1 j 		0.0 a
9.9 b
2.7 c
34.1 d
75.6 e
81.6 f
95.6 g
169.6 h
173.5 i
259.7 j 		0.0 a
5.7 b
-1.9 c
69.3 d
44.1 e
49.8 f
138.0 g
137.0 h
136.5 i
305.2 j 		0.0 a
5.7 b
-2.1 c
69.2 d
44.3 e
50.0 f
137.1 g
137.0 h
136.5 i
304.5 j
Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
53.5 b
65.0 c
-104.0 d
1823.2 e
-69.1 f
82.2 g
154.6 h
149.2 i
608.2 j 		  0.0 a
53.5 b
65.0 c
-104.0 d
1823.2 e
-69.1 f
82.2 g
154.6 h
149.2 i
608.2 j
MP2FC// B3LYP/6-31G* 0.0 a
3.9 b
4.7 c
37.2 d
72.0 e
79.4 f
103.7 g
167.7 h
167.8 i
263.2 j 		     
MP2FC// MP2FC/6-31G* 0.0 a
5.5 b
78.0 f
167.7 h 		  0.0 a
5.4 b
4.2 c
42.1 d
67.5 e
73.4 f
107.4 g
172.1 h
173.1 i
271.0 j 		 
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.