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

Isomers of C6H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H10 110838 cyclohexene 0.0 sketch of cyclohexene
b C6H10 693890 Cyclopentene, 1-methyl- 0.7 sketch of Cyclopentene, 1-methyl-
c C6H10 1120623 Cyclopentene, 3-methyl- 12.7 sketch of Cyclopentene, 3-methyl-
d C6H10 1759815 Cyclopentene, 4-methyl- 19.0 sketch of Cyclopentene, 4-methyl-
e C6H10 285585 Bicyclo[3.1.0]hexane 43.2 sketch of Bicyclo[3.1.0]hexane
f C6H10 5194514 2,4-Hexadiene, (E,E)- 48.7 sketch of 2,4-Hexadiene, (E,E)-
g C6H10 5194503 2,4-Hexadiene, (E,Z)- 52.4 sketch of 2,4-Hexadiene, (E,Z)-
h C6H10 6108618 2,4-Hexadiene, (Z,Z)- 56.6 sketch of 2,4-Hexadiene, (Z,Z)-
i C6H10 20237347 1,3-Hexadiene, (E)- 58.7 sketch of 1,3-Hexadiene, (E)-
j C6H10 14596920 1,3-Hexadiene, (Z)- 62.9 sketch of 1,3-Hexadiene, (Z)-
k C6H10 7319008 1,4-Hexadiene, (E)- 78.4 sketch of 1,4-Hexadiene, (E)-
l C6H10 7318674 1,4-Hexadiene, (Z)- 81.7 sketch of 1,4-Hexadiene, (Z)-
m C6H10 592427 1,5-Hexadiene 89.7 sketch of 1,5-Hexadiene
n C6H10 928494 3-Hexyne 109.7 sketch of 3-Hexyne
o C6H10 917920 1-Butyne, 3,3-dimethyl- 111.3 sketch of 1-Butyne, 3,3-dimethyl-
p C6H10 764352 2-Hexyne 112.0 sketch of 2-Hexyne
q C6H10 693027 1-Hexyne 126.6 sketch of 1-Hexyne
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
18.8 b
33.7 c
32.4 d
82.6 f
87.4 g
92.1 h
101.3 i
101.7 j
106.8 k
111.0 l
475.4 m
126.7 n
170.9 o
122.4 p
141.6 q
PM3
437.6 m
PM6 0.0 a
-12.4 b
7.2 c
5.8 d
39.5 f
43.5 g
47.4 h
66.7 i
80.0 j
65.6 k
65.2 l
81.5 m
69.7 o
109.3 p
134.4 q
MNDOd
-43.4 b
-15.9 c
-13.4 d
35.7 f
41.1 g
46.6 h
62.9 i
78.4 j
60.4 k
69.2 l
59.7 n
147.3 o
61.4 p
110.6 q
composite G1 0.0 a
-3.9 b
5.9 c
6.5 d
44.0 e
36.0 f
42.1 g
48.7 h
50.9 i
70.9 j
64.3 k
70.0 l
73.2 m
99.9 n
92.5 o
96.3 p
114.5 q
G2MP2 0.0 a
-3.4 b
5.9 c
6.2 d
40.2 e
37.5 f
43.5 g
50.1 h
51.7 i
71.8 j
66.0 k
71.5 l
74.8 m
102.1 n
93.2 o
97.8 p
114.8 q
G2 0.0 a
-3.7 b
5.6 c
6.0 d
40.3 e
37.0 f
43.2 g
50.1 h
51.5 i
71.8 j
65.6 k
71.5 l
74.5 m
102.4 n
93.3 o
98.4 p
115.3 q
G3 0.0 a
-3.3 b
6.6 c
7.2 d
41.8 e
36.3 f
42.3 g
48.7 h
50.9 i
70.9 j
65.5 k
71.1 l
75.1 m
100.1 n
93.3 o
96.3 p
114.5 q
G3B3 0.0 a
-2.8 b
7.1 c
7.5 d
-345.0 e
37.0 f
43.0 g
49.2 h
51.5 i
71.2 j
65.4 k
71.6 l
74.9 m
100.9 n
92.9 o
97.1 p
113.8 q
G3MP2 0.0 a
-2.6 b
6.8 c
7.3 d
35.4 f
40.9 g
47.1 h
49.3 i
68.9 j
63.9 k
68.9 l
101.3 n
94.7 o
95.0 p
115.1 q
G4 0.0 a
-3.4 b
6.9 c
7.2 d
-343.3 e
37.0 f
43.0 g
49.0 h
52.0 i
72.0 j
65.7 k
71.5 l
75.5 m
99.2 n
93.6 o
97.8 p
114.8 q
CBS-Q
NC
NC
Group additivity gaw
7.5 c
6.3 d
molecular mechanics DREIDING
465.0 g
491.6 j
401.1 n
400.7 p
MM3
-6.5 b
6.5 c
42.6 f
46.6 g
51.1 h
54.6 i
71.3 j
74.2 k
78.4 l
104.5 n
4331.8 o
103.2 p
137.9 q

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
-1.5 b
14.4 c
14.7 d
166.3 f
173.8 g
182.1 h
187.7 i
211.6 j
203.3 k
210.9 l
153.7 n
179.1 o
151.5 p
180.4 q
0.0 a
5.1 b
13.5 c
14.6 d
55.5 f
62.7 g
70.9 h
69.6 i
94.0 j
83.2 k
90.3 l
91.6 n
98.0 o
91.1 p
114.2 q
0.0 a
5.1 b
13.5 c
14.6 d
55.5 f
62.7 g
70.9 h
69.6 i
94.0 j
83.2 k
90.3 l
91.6 n
98.0 o
91.0 p
114.2 q
0.0 a
0.8 b
14.6 c
15.1 d
32.8 f
40.1 g
48.3 h
50.4 i
73.6 j
66.2 k
73.6 l
93.2 n
114.2 o
91.3 p
118.4 q

  n
0.0 a
1.2 b
14.0 c
14.3 d
45.3 f
53.0 g
61.5 h
61.9 i
84.2 j
77.0 k
84.6 l
101.9 n
122.6 o
100.3 p
125.3 q

  f
  g
  h
  i
  j
  k
  l
  n
  q
0.0 a
1.9 b
13.8 c
14.2 d
43.6 f
51.3 g
59.8 h
58.8 i
81.0 j
73.6 k
81.2 l
93.6 n
114.2 o
92.3 p
117.1 q

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
0.0 a
0.9 b
12.4 c
12.9 d
34.8 f
42.2 g
50.4 h
49.6 i
71.8 j
64.3 k
71.9 l
91.0 n
109.4 o
89.3 p
112.0 q
0.0 a
1.5 b
13.4 c
13.6 d
40.7 f
48.5 g
57.1 h
56.6 i
79.0 j
71.8 k
79.6 l
102.4 n
121.7 o
100.6 p
124.3 q
0.0 a
0.7 b
12.5 c
13.1 d
111.0 o
89.7 p
0.0 a
2.1 b
13.3 c
13.9 d
58.6 h
78.6 j
71.6 k
79.3 l
103.4 n
120.8 o
101.7 p
123.7 q
0.0 a
0.7 b
12.5 c
13.1 d
33.8 f
41.2 g
49.3 h
48.7 i
63.7 k
71.3 l
90.7 n
110.4 o
89.1 p
111.8 q
0.0 a
0.7 b
12.5 c
13.1 d
111.0 o
89.7 p
density functional LSDA 0.0 a
2.7 b
18.7 c
17.9 d
157.1 f
160.1 g
163.4 h
178.2 i
195.5 j
203.8 k
206.2 l
219.3 n
237.3 o
214.3 p
244.8 q
0.0 a
10.2 b
20.7 c
19.9 d
97.7 f
100.7 g
104.6 h
112.6 i
131.1 j
132.9 k
135.2 l
165.6 n
162.8 o
159.7 p
184.2 q
0.0 a
10.2 b
20.7 c
19.9 d
97.7 f
100.7 g
104.6 h
112.6 i
131.1 j
132.9 k
135.2 l
165.6 n
162.8 o
159.7 p
184.2 q
0.0 a
3.4 b
19.3 c
18.2 d
70.7 f
74.8 g
79.6 h
89.9 i
108.0 j
114.1 k
117.6 l
157.9 n
168.4 o
151.3 p
180.5 q
0.0 a
1.3 b
17.5 c
16.6 d
80.2 f
84.5 g
89.6 h
99.3 i
116.8 j
123.4 k
127.1 l
161.7 n
174.6 o
155.8 p
186.8 q
0.0 a
1.6 b
17.4 c
16.3 d
79.1 f
83.3 g
88.1 h
97.9 i
115.2 j
121.6 k
125.1 l
163.0 n
174.6 o
156.8 p
186.6 q
0.0 a
1.8 b
15.7 c
15.2 d
75.3 f
79.5 g
84.1 h
93.0 i
110.5 j
115.2 k
119.0 l
157.9 n
166.6 o
152.4 p
179.6 q
0.0 a
4.0 b
17.8 c
17.2 d
80.0 f
84.4 g
89.3 h
97.1 i
114.9 j
119.0 k
122.6 l
152.5 n
162.7 o
147.0 p
175.5 q
0.0 a
3.1 b
16.4 c
15.9 d
75.2 f
79.1 g
83.6 h
92.2 i
109.7 j
113.6 k
116.7 l
152.9 n
159.8 o
147.3 p
173.4 q
0.0 a
0.2 b
16.3 c
15.7 d
78.6 f
82.8 g
87.7 h
97.2 i
114.1 j
120.6 k
124.0 l
159.3 n
167.9 o
153.3 p
182.1 q
  0.0 a
2.7 b
16.9 c
16.1 d
80.0 f
83.9 g
88.5 h
97.6 i
114.7 j
120.3 k
123.4 l
167.0 n
176.8 o
160.7 p
187.8 q
0.0 a
2.0 b
16.1 c
15.8 d
71.0 f
75.0 g
79.4 h
88.3 i
106.1 j
109.8 k
113.1 l
151.5 n
160.7 o
145.6 p
172.2 q
0.0 a
2.3 b
16.3 c
16.1 d
80.1 f
84.0 g
88.3 h
95.8 i
113.0 j
117.6 k
121.1 l
167.1 n
172.4 o
185.6 q
  0.0 a
2.0 b
16.1 c
15.8 d
71.0 f
75.0 g
79.4 h
88.3 i
106.1 j
109.8 k
113.1 l
151.5 n
160.7 o
145.6 p
172.2 q
BLYP 0.0 a
-2.8 b
12.6 c
12.8 d
102.0 f
107.6 g
113.5 h
124.0 i
142.6 j
147.7 k
153.2 l
154.9 n
179.7 o
152.9 p
182.1 q
0.0 a
1.1 b
11.8 c
12.4 d
33.8 f
39.9 g
46.5 h
51.6 i
71.7 j
71.9 k
77.6 l
95.5 n
108.2 o
118.1 q
0.0 a 0.0 a
-2.9 b
12.6 c
12.8 d
8.4 f
15.0 g
22.1 h
29.3 i
48.7 j
52.8 k
59.2 l
89.3 n
112.4 o
87.0 p
115.6 q
  0.0 a
-3.6 b
11.7 c
12.0 d
17.0 f
23.7 g
30.9 h
37.5 i
56.2 j
60.5 k
67.0 l
94.6 n
119.2 o
92.8 p
122.1 q
0.0 a
-3.5 b
10.0 c
10.6 d
11.1 f
17.7 g
24.5 h
30.3 i
49.1 j
52.1 k
58.8 l
85.9 n
110.2 o
86.9 p
113.3 q
0.0 a
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
  0.0 a
-1.5 b
12.1 c
12.4 d
17.7 f
24.5 g
31.6 h
37.0 i
55.9 j
59.5 k
65.9 l
121.6 o
96.5 p
122.7 q
0.0 a
-3.9 b
10.0 c
10.8 d
5.2 f
11.8 g
18.7 h
24.6 i
43.6 j
45.9 k
52.3 l
102.6 o
77.1 p
103.6 q
0.0 a
-2.3 b
11.4 c
12.3 d
17.2 f
23.7 g
30.5 h
34.4 i
53.1 j
56.2 k
62.7 l
97.8 n
116.6 o
95.7 p
119.0 q
  0.0 a
-3.9 b
10.0 c
10.8 d
5.2 f
11.8 g
18.7 h
24.6 i
43.6 j
45.9 k
52.3 l
102.6 o
77.1 p
103.6 q
B1B95 0.0 a
-4.6 b
11.5 c
11.4 d
132.9 f
137.9 g
143.4 h
155.1 i
174.8 j
175.7 k
181.2 l
172.4 n
197.7 o
169.6 p
200.4 q
0.0 a
3.9 b
13.1 c
13.2 d
70.8 f
75.5 g
81.4 h
85.0 i
106.6 j
102.1 k
106.7 l
125.2 n
128.3 o
122.6 p
145.7 q
0.0 a
3.9 b
13.1 c
13.2 d
70.8 f
75.5 g
81.4 h
85.0 i
106.6 j
102.1 k
106.7 l
125.2 n
128.3 o
122.6 p
145.7 q
0.0 a
-3.0 b
12.1 c
11.8 d
42.4 f
47.8 g
53.8 h
61.6 i
81.9 j
81.7 k
87.1 l
116.1 n
135.5 o
112.5 p
141.2 q
0.0 a
-4.0 b
11.2 c
11.0 d
54.1 f
59.7 g
65.9 h
73.0 i
92.7 j
92.6 k
97.9 l
118.3 n
143.0 o
118.4 p
148.3 q
0.0 a
-4.3 b
10.6 c
10.4 d
50.2 f
55.8 g
61.9 h
69.1 i
88.6 j
88.7 k
93.9 l
120.7 n
141.3 o
117.4 p
146.5 q
0.0 a
-3.7 b
9.5 c
9.6 d
46.5 f
52.0 g
58.4 h
64.0 i
83.6 j
82.7 k
88.2 l
117.1 n
134.9 o
114.1 p
140.5 q
0.0 a
-3.2 b
10.4 c
10.4 d
49.9 f
55.6 g
62.4 h
67.4 i
87.3 j
86.2 k
91.7 l
111.6 n
131.4 o
108.7 p
137.1 q
0.0 a
-4.1 b
9.2 c
9.3 d
45.5 f
50.9 g
57.4 h
63.0 i
82.9 j
81.4 k
86.7 l
111.9 n
128.8 o
109.0 p
135.1 q
0.0 a
-6.5 b
9.1 c
9.1 d
48.2 f
54.0 g
60.1 h
67.2 i
86.4 j
86.7 k
92.2 l
114.7 n
134.3 o
111.5 p
140.0 q
  0.0 a
-3.8 b
10.2 c
9.9 d
49.6 f
54.9 g
61.5 h
67.7 i
86.8 j
86.5 k
92.1 l
123.4 n
143.4 o
119.8 p
147.1 q
0.0 a
-5.0 b
8.8 c
9.0 d
44.2 f
49.6 g
56.1 h
61.7 i
82.0 j
80.1 k
85.6 l
111.5 n
130.1 o
108.3 p
134.7 q
0.0 a
-3.7 b
10.0 c
10.3 d
52.3 f
57.5 g
63.9 h
68.2 i
86.5 k
88.6 l
125.0 n
121.7 p
146.4 q
  0.0 a
-5.0 b
8.8 c
9.0 d
44.2 f
49.6 g
56.1 h
61.7 i
82.0 j
80.1 k
85.6 l
111.5 n
130.1 o
108.3 p
134.7 q
B3LYP 0.0 a
-1.5 b
14.0 c
14.1 d
124.9 f
130.6 g
136.8 h
146.5 i
166.1 j
168.0 k
173.6 l
165.7 n
189.4 o
163.2 p
192.2 q
0.0 a
3.4 b
13.6 c
14.2 d
50.4 f
56.4 g
63.0 h
66.9 i
87.9 j
85.2 k
90.8 l
116.3 o
128.9 q
0.0 a
3.4 b
13.6 c
14.2 d
50.4 f
56.4 g
63.0 h
66.9 i
87.9 j
85.2 k
90.8 l
107.0 n
116.3 o
105.3 p
128.9 q
0.0 a
-1.1 b
14.1 c
14.2 d
25.0 f
31.5 g
38.6 h
45.0 i
65.2 j
66.4 k
72.8 l
101.9 n
123.3 o
99.2 p
127.3 q
0.0 a
-2.2 b
13.4 c
13.5 d
35.3 f
41.9 g
49.2 h
55.1 i
74.5 j
76.2 k
130.0 o
104.2 p
133.8 q
0.0 a
-1.8 b
13.1 c
13.3 d
34.2 f
40.8 g
48.0 h
53.7 i
73.1 j
74.5 k
80.9 l
105.2 n
130.0 o
105.3 p
133.6 q
0.0 a
-1.4 b
11.7 c
12.2 d
35.4 g
42.2 h
47.0 i
66.3 j
66.8 k
73.3 l
102.5 n
122.3 o
100.6 p
126.3 q
0.0 a
-0.8 b
13.0 c
13.5 d
31.6 f
38.3 g
45.5 h
49.9 i
69.5 j
69.7 k
76.1 l
95.0 n
117.9 o
93.2 p
121.0 q
0.0 a
-1.0 b
12.1 c
12.6 d
28.1 f
34.5 g
41.4 h
46.0 i
65.6 j
65.5 k
71.7 l
96.3 n
115.6 o
94.3 p
119.4 q

  b
  c
  d
  f
  g
  h
  i
  j
  k
  l
  n
  o
  p
  q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-0.1 b
13.3 c
13.4 d
34.0 f
40.6 g
47.7 h
52.3 i
71.8 j
72.8 k
79.1 l
108.7 n
131.9 o
108.2 p
134.0 q
0.0 a
-2.0 b
11.7 c
12.3 d
22.6 f
29.1 g
35.9 h
40.8 i
60.4 j
60.4 k
66.6 l
114.3 o
90.8 p
116.6 q
0.0 a
-0.7 b
12.6 c
13.3 d
33.2 f
39.7 g
46.5 h
49.6 i
68.8 j
69.5 k
76.0 l
127.2 o
107.6 p
131.1 q
  0.0 a
-2.0 b
11.7 c
12.3 d
22.6 f
29.1 g
35.9 h
40.8 i
60.4 j
60.4 k
66.6 l
114.3 o
90.8 p
116.6 q
B3LYPultrafine        
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
                     
B3PW91 0.0 a
-3.1 b
13.3 c
13.3 d
134.6 f
140.7 g
147.3 h
157.4 i
177.9 j
179.0 k
185.0 l
175.6 n
202.1 o
173.0 p
203.9 q
0.0 a
3.8 b
13.9 c
14.4 d
69.0 f
74.9 g
81.5 h
85.4 i
107.1 j
103.0 k
108.6 l
124.9 n
132.8 o
123.0 p
147.1 q
0.0 a
3.8 b
13.9 c
14.4 d
69.0 f
74.9 g
81.5 h
85.4 i
107.1 j
103.0 k
108.6 l
124.9 n
132.8 o
123.0 p
147.1 q
0.0 a
-1.8 b
13.9 c
13.9 d
41.5 f
47.8 g
54.8 h
61.8 i
82.4 j
82.6 k
88.7 l
114.4 n
139.1 o
113.8 p
143.0 q
0.0 a
-3.0 b
12.9 c
13.0 d
51.5 f
58.1 g
65.2 h
71.7 i
91.5 j
92.3 k
145.7 o
118.5 p
149.2 q
0.0 a
-2.8 b
12.6 c
12.6 d
50.1 f
56.6 g
63.6 h
70.0 i
89.8 j
90.3 k
96.4 l
119.6 n
145.4 o
119.3 p
148.9 q
0.0 a
-2.2 b
11.6 c
11.9 d
46.6 f
52.9 g
59.5 h
65.1 i
84.8 j
84.4 k
90.5 l
119.1 n
139.8 o
116.5 p
143.6 q
0.0 a
-1.4 b
12.8 c
13.0 d
49.5 f
56.1 g
63.1 h
68.2 i
88.0 j
87.5 k
93.6 l
110.5 n
136.1 o
110.5 p
0.0 a
-2.0 b
11.8 c
12.0 d
45.5 f
51.7 g
58.3 h
63.9 i
83.7 j
82.9 k
88.7 l
113.6 n
133.5 o
111.1 p
137.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-1.9 b
12.4 c
12.4 d
49.6 f
56.1 g
62.9 h
68.8 i
88.6 j
88.5 k
94.4 l
122.8 n
147.5 o
122.1 p
149.9 q
0.0 a
-3.5 b
11.2 c
11.5 d
40.7 f
47.1 g
53.8 h
59.6 i
79.6 j
78.8 k
84.7 l
132.9 o
107.5 p
135.1 q
0.0 a
-1.9 b
12.5 c
12.9 d
50.5 f
56.7 g
63.2 h
67.7 i
87.2 j
87.0 k
93.1 l
125.5 n
144.8 o
122.6 p
148.1 q
  0.0 a
-3.5 b
11.2 c
11.5 d
40.7 f
47.1 g
53.8 h
59.6 i
79.6 j
78.8 k
84.7 l
132.9 o
107.5 p
135.1 q
mPW1PW91 0.0 a
-2.2 b
14.0 c
13.9 d
143.6 f
149.5 g
155.9 h
165.9 i
186.3 j
187.2 k
192.9 l
182.3 n
207.0 o
179.4 p
209.7 q
0.0 a
5.2 b
14.7 c
15.1 d
77.4 f
83.0 g
89.4 h
92.9 i
114.4 j
110.0 k
115.2 l
130.2 n
137.4 o
128.0 p
153.8 q
0.0 a
0.1 b
9.6 c
10.0 d
72.7 f
78.2 g
84.5 h
87.9 i
109.5 j
105.2 k
110.4 l
127.7 n
132.7 o
148.8 q
0.0 a
-5.9 b
9.4 c
9.4 d
44.3 f
50.4 g
57.2 h
63.8 i
84.3 j
84.3 k
90.1 l
139.4 o
115.8 p
144.4 q
0.0 a
-1.8 b
13.6 c
13.6 d
59.4 f
65.7 g
72.7 h
78.8 i
98.5 j
99.0 k
104.9 l
125.8 n
150.6 o
125.6 p
155.4 q
0.0 a
-1.8 b
13.2 c
13.1 d
57.8 f
64.0 g
70.8 h
76.9 i
96.5 j
96.8 k
102.7 l
150.2 o
126.3 p
155.0 q
0.0 a
-1.2 b
12.1 c
12.4 d
54.1 f
60.1 g
66.6 h
71.8 i
91.3 j
90.6 k
96.5 l
123.5 n
144.3 o
123.4 p
149.6 q
0.0 a
-0.6 b
13.3 c
13.4 d
57.1 f
63.4 g
70.3 h
75.0 i
94.7 j
94.0 k
99.9 l
117.6 n
140.9 o
117.5 p
145.9 q
0.0 a
-1.3 b
12.2 c
12.4 d
52.7 f
58.7 g
65.2 h
70.5 i
90.2 j
89.1 k
94.7 l
120.4 n
138.2 o
143.8 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-1.1 b
12.9 c
12.8 d
56.7 f
63.0 g
69.6 h
75.3 i
94.9 j
94.6 k
100.3 l
129.5 n
152.0 o
128.8 p
155.8 q
0.0 a
-7.8 b
6.5 c
6.8 d
42.8 f
48.9 g
55.5 h
61.0 i
80.9 j
79.8 k
85.6 l
132.4 o
109.0 p
135.8 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-7.8 b
6.5 c
6.8 d
42.8 f
48.9 g
55.5 h
61.0 i
80.9 j
79.8 k
85.6 l
132.4 o
109.0 p
135.8 q
PBEPBE 0.0 a
-2.6 b
13.5 c
13.3 d
122.8 f
128.0 g
133.5 h
145.3 i
163.9 j
169.8 k
174.6 l
178.5 n
203.0 o
175.6 p
206.2 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
3.5 b
13.7 c
13.9 d
65.6 f
70.7 g
76.5 h
82.1 i
102.1 j
101.8 k
106.6 l
128.2 n
134.3 o
125.3 p
149.1 q

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
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-2.7 b
11.1 c
11.3 d
39.7 f
45.4 g
51.6 h
58.6 i
77.0 j
79.7 k
85.1 l
113.2 n
131.4 o
110.4 p
137.1 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-3.4 b
10.4 c
10.8 d
35.8 f
41.5 g
47.5 h
54.6 i
73.1 j
75.3 k
80.6 l
110.6 n
128.9 o
107.3 p
134.3 q

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
NC
NC
NC
NC
NC
NC
NC
NC
NC
PBEPBEultrafine        
  b
  c
  d
  f
  g
  h
  i
  j
  k
  l
  o
  q
                     
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
Moller Plesset perturbation MP2 0.0 a
-4.9 b
8.9 c
9.3 d
118.4 f
124.5 g
131.4 h
138.9 i
159.8 j
154.8 k
161.2 l
83.2 n
96.0 o
81.7 p
105.1 q
0.0 a
0.6 b
8.6 c
9.4 d
57.0 f
62.8 g
69.7 h
70.1 i
91.3 j
81.9 k
87.3 l
78.9 n
62.9 o
78.0 p
92.2 q
0.0 a
0.6 b
8.6 c
9.4 d
57.0 f
62.8 g
69.7 h
70.1 i
91.3 j
81.9 k
87.3 l
78.9 n
62.9 o
78.0 p
92.2 q
0.0 a
-4.5 b
8.4 c
8.8 d
34.8 f
41.2 g
48.5 h
51.5 i
71.9 j
66.0 k
72.4 l
73.5 o
78.2 p
94.2 q

  n
0.0 a
-1.5 b
9.2 c
9.5 d
62.4 f
68.7 g
76.0 h
78.3 i
98.4 j
95.2 k
101.2 l
112.8 n
109.5 o
111.2 p
130.7 q

  f
  g
  h
  i
  j
  k
  l
  n
  q
  0.0 a
-1.0 b
7.7 c
8.2 d
63.2 f
68.8 g
75.4 h
77.3 i
97.0 j
93.2 k
98.2 l
108.6 n
100.1 o
107.3 p
123.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-0.5 b
9.0 c
9.5 d
61.7 f
67.6 g
74.3 h
76.3 i
95.8 j
93.5 k
99.0 l
114.7 n
110.2 o
112.7 p
131.3 q
  0.0 a   0.0 a
MP2=FULL   0.0 a 0.0 a 0.0 a 0.0 a
-2.3 b
8.9 c
9.2 d
62.0 f
68.5 g
76.1 h
78.8 i
99.5 j
95.4 k
101.7 l
111.0 n
106.8 o
109.3 p
129.2 q
0.0 a 0.0 a 0.0 a
-1.3 b
7.9 c
8.4 d
65.2 f
71.2 g
78.1 h
80.0 i
100.1 j
95.3 k
100.3 l
105.2 n
100.5 o
105.9 p
125.2 q
0.0 a
-1.0 b
7.8 c
8.3 d
64.5 f
70.1 g
76.7 h
78.6 i
98.4 j
94.5 k
99.5 l
109.4 n
100.5 o
108.1 p
124.9 q
    0.0 a        
MP3        
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
                     
Configuration interaction CID   0.0 a 0.0 a 0.0 a 0.0 a                      
CISD   0.0 a 0.0 a 0.0 a 0.0 a                      
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
Quadratic configuration interaction QCISD   0.0 a
10.3 c
0.0 a 0.0 a 0.0 a  
NC
                 
Coupled Cluster CCD   0.0 a 0.0 a 0.0 a                        
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
0.9 b
10.5 c
10.9 d
43.5 f
50.7 g
58.5 h
58.5 i
80.9 j
76.2 k
84.8 l
131.6 n
140.0 o
131.8 p
149.3 q
0.0 a
2.6 b
10.4 c
10.6 d
60.2 f
67.9 g
76.2 h
74.1 i
96.1 j
91.0 k
100.1 l
141.4 n
148.8 o
143.3 p
159.4 q
0.0 a
-1.1 b
11.0 c
11.9 d
39.4 f
46.1 g
53.6 h
54.9 i
76.6 j
70.6 k
77.7 l
95.8 n
112.0 o
93.9 p
117.1 q
0.0 a
0.9 b
11.6 c
12.5 d
49.1 f
56.3 g
64.3 h
63.6 i
85.0 j
77.9 k
85.4 l
98.1 n
114.0 o
97.1 p
119.7 q
0.0 a
-0.5 b
12.8 c
13.8 d
35.5 f
41.6 g
48.6 h
50.8 i
72.4 j
67.2 k
73.7 l
91.0 n
112.1 o
88.9 p
116.0 q
0.0 a
-0.5 b
12.9 c
13.9 d
36.3 f
42.4 g
49.4 h
51.5 i
73.1 j
67.9 k
74.3 l
90.7 n
111.5 o
88.6 p
115.6 q
density functional B1B95 0.0 a
-4.3 b
7.4 c
7.0 d
55.2 f
60.5 g
67.0 h
72.3 i
92.3 j
94.8 k
101.1 l
157.5 o
147.3 p
167.7 q
0.0 a
-4.7 b
6.3 c
5.8 d
67.5 f
73.0 g
79.7 h
83.9 i
103.6 j
106.5 k
113.0 l
163.9 o
156.0 p
176.5 q
       
B3LYP 0.0 a
-2.2 b
8.8 c
8.8 d
33.8 f
40.0 g
47.1 h
50.5 i
69.9 j
74.5 k
81.7 l
131.1 n
139.5 o
128.5 p
149.3 q
0.0 a
-2.2 b
8.3 c
8.3 d
44.8 f
51.3 g
58.5 h
61.0 i
80.3 j
84.9 k
92.4 l
137.6 n
145.6 o
136.0 p
157.4 q
0.0 a
-3.5 b
9.3 c
10.0 d
29.1 f
35.3 g
41.9 h
46.5 i
65.4 j
67.7 k
73.8 l
101.7 n
120.3 o
102.0 p
126.4 q
0.0 a
-2.9 b
9.4 c
10.4 d
36.4 f
42.8 g
49.8 h
53.4 i
72.1 j
73.9 k
80.3 l
101.6 n
120.4 o
102.7 p
127.9 q
0.0 a
-4.2 b
11.0 c
11.6 d
27.0 f
32.1 g
38.1 h
44.6 i
63.1 j
66.9 k
72.0 l
99.6 n
119.7 o
97.1 p
125.5 q
0.0 a
0.6 b
11.0 c
11.5 d
26.8 f
31.9 g
38.0 h
44.4 i
62.9 j
66.7 k
71.8 l
99.4 n
119.4 o
96.8 p
125.2 q
Moller Plesset perturbation MP2 0.0 a
-6.7 b
4.6 c
4.7 d
42.9 f
49.1 g
56.2 h
56.2 i
75.3 j
74.0 k
80.9 l
86.1 o
103.5 p
114.1 q
0.0 a
-4.0 b
4.2 c
4.0 d
72.4 f
78.5 g
85.6 h
85.7 i
105.6 j
104.9 k
111.8 l
144.5 n
120.8 o
139.6 p
151.5 q
0.0 a
-7.6 b
2.8 c
3.5 d
38.8 f
42.4 g
52.0 i
68.1 j
66.3 k
70.7 l
90.1 n
66.8 o
83.8 p
96.0 q
0.0 a
-4.0 b
3.8 c
4.7 d
64.7 f
70.3 g
76.6 h
78.2 i
97.1 j
93.6 k
98.1 l
114.2 n
95.8 o
112.1 p
127.9 q
0.0 a
-1.5 b
4.0 c
4.6 d
36.3 f
40.9 g
46.7 h
49.0 i
66.9 j
63.8 k
67.3 l
72.1 n
61.0 o
71.7 p
85.5 q
0.0 a
-1.6 b
3.9 c
4.5 d
36.5 f
41.2 g
47.0 h
49.2 i
67.1 j
64.0 k
67.5 l
71.9 n
60.2 o
71.4 p
85.1 q

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
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
MP2FC// B3LYP/6-31G*
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 = 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.