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

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

Isomers of C6H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H10 110838 cyclohexene   sketch of cyclohexene
b C6H10 285585 Bicyclo[3.1.0]hexane   sketch of Bicyclo[3.1.0]hexane
c C6H10 592427 1,5-Hexadiene   sketch of 1,5-Hexadiene
d C6H10 693027 1-Hexyne   sketch of 1-Hexyne
e C6H10 693890 Cyclopentene, 1-methyl-   sketch of Cyclopentene, 1-methyl-
f C6H10 764352 2-Hexyne   sketch of 2-Hexyne
g C6H10 917920 1-Butyne, 3,3-dimethyl-   sketch of 1-Butyne, 3,3-dimethyl-
h C6H10 928494 3-Hexyne   sketch of 3-Hexyne
i C6H10 1120623 Cyclopentene, 3-methyl-   sketch of Cyclopentene, 3-methyl-
j C6H10 1759815 Cyclopentene, 4-methyl-   sketch of Cyclopentene, 4-methyl-
k C6H10 5194503 2,4-Hexadiene, (E,Z)-   sketch of 2,4-Hexadiene, (E,Z)-
l C6H10 5194514 2,4-Hexadiene, (E,E)-   sketch of 2,4-Hexadiene, (E,E)-
m C6H10 6108618 2,4-Hexadiene, (Z,Z)-   sketch of 2,4-Hexadiene, (Z,Z)-
n C6H10 7318674 1,4-Hexadiene, (Z)-   sketch of 1,4-Hexadiene, (Z)-
o C6H10 7319008 1,4-Hexadiene, (E)-   sketch of 1,4-Hexadiene, (E)-
p C6H10 14596920 1,3-Hexadiene, (Z)-   sketch of 1,3-Hexadiene, (Z)-
q C6H10 20237347 1,3-Hexadiene, (E)-   sketch of 1,3-Hexadiene, (E)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
75.1 c
109.2 d
-5.7 e
89.4 f
87.3 g
93.6 h
4.6 i
5.3 j
36.4 k
30.3 l
43.0 m
64.9 n
59.1 o
66.4 p
46.2 q
G2MP2 0.0 a
75.3 c
109.5 d
-5.2 e
90.9 f
88.0 g
95.8 h
4.6 i
5.1 j
37.8 k
31.8 l
44.3 m
66.4 n
60.8 o
67.3 p
47.0 q
G2 0.0 a
75.2 c
108.9 d
-5.4 e
90.4 f
87.6 g
95.4 h
4.4 i
4.9 j
37.3 k
31.1 l
43.9 m
66.1 n
60.4 o
67.2 p
46.7 q
G3 0.0 a
74.6 c
109.2 d
-5.1 e
89.4 f
88.1 g
93.7 h
5.4 i
6.0 j
36.6 k
30.6 l
43.0 m
66.0 n
60.3 o
66.4 p
46.1 q
G3B3 0.0 a
74.1 c
108.1 d
-4.6 e
90.0 f
94.5 h
5.8 i
6.3 j
37.6 k
31.4 l
43.7 m
66.6 n
60.2 o
66.8 p
46.8 q
G3MP2 0.0 a
72.3 c
109.7 d
-4.4 e
90.5 f
89.5 g
95.0 h
5.5 i
6.1 j
35.2 k
29.7 l
41.4 m
63.8 n
58.7 o
64.4 p
44.5 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
219.9 c
175.2 d
-3.7 e
145.0 f
173.7 g
147.4 h
13.0 i
13.5 j
167.8 k
160.2 l
176.1 m
205.5 n
197.8 o
206.7 p
182.7 q
0.0 a
94.4 c
109.1 d
3.1 e
84.7 f
93.4 g
85.8 h
12.2 i
13.4 j
57.1 k
49.9 l
65.2 m
85.3 n
78.2 o
89.6 p
65.0 q
0.0 a
94.4 c
109.1 d
3.1 e
84.7 f
93.4 g
85.8 h
12.2 i
13.4 j
57.1 k
49.9 l
65.2 m
85.3 n
78.2 o
89.6 p
65.0 q
0.0 a
79.2 c
113.2 d
-1.1 e
84.6 f
109.2 g
87.1 h
13.3 i
13.8 j
34.5 k
27.1 l
42.5 m
68.5 n
61.1 o
69.1 p
45.7 q
  0.0 a
89.1 c
120.0 d
-0.6 e
93.4 f
117.4 g
95.6 h
12.7 i
13.1 j
47.3 k
39.6 l
55.8 m
79.6 n
71.9 o
79.8 p
57.2 q
0.0 a
52.8 b
79.8 c
115.2 d
0.4 e
91.2 f
112.2 g
93.2 h
12.0 i
12.7 j
41.9 k
34.6 l
49.8 m
71.8 n
64.3 o
72.4 p
50.3 q
0.0 a
84.5 c
111.7 d
0.2 e
85.4 f
109.1 g
87.4 h
12.5 i
13.1 j
45.6 k
37.9 l
54.0 m
76.1 n
68.5 o
76.5 p
54.1 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
0.0 a
74.4 c
106.7 d
-0.8 e
82.6 f
104.2 g
84.7 h
11.1 i
11.8 j
36.7 k
29.2 l
44.7 m
66.9 n
59.3 o
67.3 p
44.9 q
0.0 a
56.6 b
68.2 c
107.0 d
0.8 e
83.7 f
104.5 g
85.5 h
12.1 i
12.8 j
40.6 k
33.3 l
48.5 m
69.9 n
62.4 o
70.8 p
48.6 q
0.0 a
82.7 c
119.0 d
-0.3 e
93.7 f
116.4 g
96.1 h
12.2 i
12.5 j
42.9 k
35.0 l
51.4 m
74.5 n
66.7 o
74.5 p
51.9 q
0.0 a
74.9 c
-1.1 e
82.9 f
105.8 g
11.3 i
11.9 j
0.0 a
80.7 c
118.2 d
0.3 e
94.8 f
115.6 g
97.0 h
12.0 i
12.7 j
52.9 m
74.2 n
66.5 o
74.3 p
0.0 a
73.7 c
106.5 d
-1.0 e
82.2 f
105.2 g
84.4 h
11.3 i
11.9 j
35.6 k
28.2 l
43.7 m
66.3 n
58.6 o
44.0 q
0.0 a
74.9 c
-1.1 e
82.9 f
105.8 g
11.3 i
11.9 j
density functional LSDA 0.0 a
216.9 c
239.4 d
0.5 e
207.3 f
231.5 g
212.8 h
17.3 i
16.7 j
154.5 k
151.2 l
158.0 m
201.2 n
198.5 o
191.0 p
173.4 q
0.0 a
140.8 c
178.9 d
8.3 e
152.8 f
157.5 g
159.3 h
19.5 i
18.7 j
95.4 k
92.2 l
99.4 m
130.3 n
127.9 o
127.0 p
108.1 q
0.0 a
140.8 c
178.9 d
8.3 e
152.8 f
157.5 g
159.3 h
19.5 i
18.7 j
95.4 k
92.2 l
99.4 m
130.3 n
127.9 o
127.0 p
108.1 q
0.0 a
124.1 c
175.0 d
1.7 e
144.3 f
162.8 g
151.5 h
18.1 i
17.0 j
69.4 k
65.2 l
74.2 m
112.7 n
109.1 o
103.9 p
85.4 q
0.0 a
133.6 c
181.1 d
-0.3 e
148.9 f
168.7 g
155.2 h
16.3 i
15.4 j
79.2 k
74.7 l
84.2 m
122.2 n
118.4 o
112.7 p
94.8 q
0.0 a
131.3 c
181.0 d
-0.0 e
149.9 f
168.8 g
156.6 h
16.2 i
15.2 j
78.0 k
73.7 l
82.8 m
120.3 n
116.7 o
111.1 p
93.4 q
0.0 a
124.3 c
174.1 d
0.2 e
145.4 f
160.9 g
151.4 h
14.5 i
14.0 j
74.2 k
69.9 l
78.7 m
114.0 n
110.2 o
106.3 p
88.5 q
0.0 a
127.8 c
169.8 d
2.3 e
140.0 f
157.0 g
146.0 h
16.6 i
16.0 j
79.0 k
74.5 l
83.8 m
117.6 n
114.0 o
110.7 p
92.7 q
0.0 a
122.0 c
167.9 d
1.4 e
140.3 f
154.1 g
146.5 h
15.3 i
14.7 j
73.7 k
69.7 l
78.1 m
111.7 n
108.7 o
105.5 p
87.7 q
0.0 a
130.5 c
176.5 d
-1.4 e
146.4 f
161.9 g
152.8 h
15.1 i
14.5 j
77.6 k
73.3 l
82.5 m
119.2 n
115.7 o
110.1 p
92.8 q
    0.0 a
128.6 c
182.3 d
1.1 e
153.6 f
171.0 g
160.4 h
15.7 i
14.9 j
78.6 k
74.5 l
83.2 m
118.5 n
115.3 o
110.6 p
93.2 q
0.0 a
118.2 c
166.7 d
0.3 e
138.6 f
154.9 g
145.0 h
14.9 i
14.6 j
69.6 k
65.5 l
74.0 m
108.2 n
104.9 o
102.0 p
83.8 q
0.0 a
124.9 c
179.8 d
0.6 e
166.6 g
159.8 h
15.1 i
14.9 j
78.7 k
74.8 l
82.9 m
116.2 n
112.7 o
109.0 p
91.5 q
  0.0 a
118.2 c
166.7 d
0.3 e
138.6 f
154.9 g
145.0 h
14.9 i
14.6 j
69.6 k
65.5 l
74.0 m
108.2 n
104.9 o
102.0 p
83.8 q
SVWN   0.0 a
144.0 c
178.9 d
8.3 e
152.7 f
157.5 g
159.1 h
19.5 i
18.8 j
95.4 k
92.2 l
99.3 m
130.3 n
127.9 o
127.0 p
108.1 q
    0.0 a
137.1 c
181.1 d
-0.3 e
148.9 f
168.7 g
155.0 h
16.3 i
15.4 j
79.2 k
74.7 l
84.3 m
122.2 n
118.4 o
112.7 p
94.8 q
  0.0 a
127.0 c
174.1 d
0.2 e
145.4 f
160.9 g
151.6 h
14.5 i
14.0 j
74.1 k
69.8 l
78.8 m
114.0 n
110.2 o
106.3 p
88.5 q
                   
BLYP 0.0 a
164.1 c
176.5 d
-5.2 e
145.7 f
173.6 g
148.3 h
11.1 i
11.7 j
101.8 k
96.1 l
107.8 m
147.9 n
142.3 o
137.8 p
119.1 q
0.0 a
84.9 c
112.7 d
-0.9 e
102.8 g
89.2 h
10.4 i
11.3 j
34.6 k
28.3 l
41.2 m
72.8 n
66.8 o
67.4 p
47.1 q
  0.0 a
67.7 c
109.9 d
-4.8 e
79.9 f
106.7 g
82.8 h
11.2 i
11.6 j
9.6 k
2.8 l
16.6 m
54.2 n
47.7 o
44.3 p
24.7 q
0.0 a
77.1 c
116.2 d
-6.0 e
84.4 f
113.0 g
10.5 i
10.9 j
18.9 k
12.0 l
26.2 m
63.1 n
56.6 o
52.9 p
34.0 q
0.0 a
75.2 c
116.3 d
-5.4 e
85.7 f
113.3 g
88.2 h
10.4 i
10.7 j
18.3 k
11.4 l
25.4 m
62.0 n
55.4 o
51.8 p
32.9 q
0.0 a
65.8 c
107.6 d
-5.3 e
79.9 f
104.5 g
81.7 h
8.7 i
9.4 j
12.2 k
5.4 l
19.0 m
53.7 n
47.0 o
44.7 p
25.7 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
    0.0 a
72.6 c
117.1 d
-3.3 e
89.4 f
115.9 g
92.3 h
10.8 i
11.1 j
19.1 k
12.1 l
26.1 m
60.9 n
54.4 o
51.5 p
32.5 q
0.0 a
59.7 c
98.0 d
-5.8 e
70.0 f
96.9 g
72.0 h
8.7 i
9.6 j
6.4 k
-0.4 l
13.1 m
47.3 n
40.8 o
39.2 p
20.0 q
0.0 a
67.7 c
113.1 d
-4.1 e
88.0 f
110.8 g
90.4 h
10.1 i
11.1 j
18.4 k
11.9 l
25.1 m
57.6 n
51.1 o
49.0 p
30.1 q
  0.0 a
59.7 c
98.0 d
-5.8 e
70.0 f
96.9 g
72.0 h
8.7 i
9.6 j
6.4 k
-0.4 l
13.1 m
47.3 n
40.8 o
39.2 p
20.0 q
B1B95 0.0 a
191.7 c
195.0 d
-6.6 e
162.8 f
191.8 g
166.0 h
10.1 i
10.3 j
131.9 k
126.9 l
137.4 m
176.0 n
170.3 o
169.9 p
150.5 q
0.0 a
111.9 c
140.5 d
2.1 e
116.0 f
123.2 g
119.1 h
11.8 i
12.0 j
70.1 k
65.3 l
75.9 m
101.8 n
97.2 o
102.3 p
80.7 q
0.0 a
111.9 c
140.5 d
2.1 e
116.0 f
123.2 g
119.1 h
11.8 i
12.0 j
70.1 k
65.3 l
75.9 m
101.8 n
97.2 o
102.3 p
80.7 q
0.0 a
94.5 c
135.8 d
-4.7 e
105.7 f
130.0 g
109.9 h
10.9 i
10.7 j
42.3 k
36.9 l
48.0 m
82.2 n
76.8 o
77.7 p
57.3 q
0.0 a
105.4 c
142.7 d
-5.6 e
111.6 f
137.3 g
112.0 h
10.0 i
9.8 j
54.3 k
48.6 l
60.0 m
92.8 n
87.7 o
88.5 p
68.7 q
0.0 a
101.1 c
140.9 d
-5.9 e
110.6 f
135.6 g
114.4 h
9.5 i
9.2 j
50.4 k
44.8 l
56.0 m
88.8 n
83.8 o
84.5 p
64.9 q
0.0 a
93.8 c
135.1 d
-5.4 e
107.2 f
129.3 g
110.8 h
8.3 i
8.4 j
46.5 k
41.0 l
52.7 m
83.2 n
77.8 o
79.4 p
59.7 q
0.0 a
97.4 c
131.5 d
-4.9 e
101.9 f
125.8 g
105.3 h
9.3 i
9.3 j
50.1 k
44.4 l
56.8 m
86.7 n
81.3 o
83.1 p
63.1 q
0.0 a
92.4 c
129.6 d
-5.7 e
102.2 f
123.2 g
105.6 h
8.1 i
8.1 j
45.4 k
40.0 l
51.8 m
81.7 n
76.5 o
78.7 p
58.8 q
0.0 a
99.2 c
134.5 d
-8.1 e
104.7 f
128.5 g
108.4 h
7.9 i
7.9 j
48.6 k
42.8 l
54.3 m
87.3 n
81.8 o
82.3 p
63.0 q
    0.0 a
97.5 c
141.6 d
-5.4 e
112.9 f
137.7 g
117.1 h
9.0 i
8.7 j
49.4 k
44.2 l
56.1 m
87.2 n
81.6 o
82.5 p
63.5 q
0.0 a
90.8 c
129.2 d
-6.7 e
101.5 f
124.4 g
105.2 h
7.6 i
7.8 j
44.2 k
38.7 l
50.6 m
80.8 n
75.2 o
78.0 p
57.5 q
0.0 a
92.4 c
140.8 d
-5.4 e
114.6 f
118.2 h
8.9 i
9.1 j
52.0 k
46.9 l
58.3 m
83.5 n
81.5 o
64.0 q
  0.0 a
90.8 c
129.2 d
-6.7 e
101.5 f
124.4 g
105.2 h
7.6 i
7.8 j
44.2 k
38.7 l
50.6 m
80.8 n
75.2 o
78.0 p
57.5 q
B3LYP 0.0 a
183.7 c
186.7 d
-3.8 e
156.2 f
183.5 g
159.2 h
12.5 i
12.9 j
124.8 k
118.9 l
131.1 m
168.2 n
162.6 o
161.4 p
141.6 q
0.0 a
97.2 c
123.6 d
1.5 e
111.1 g
12.3 i
13.0 j
51.0 k
44.8 l
57.6 m
85.8 n
80.1 o
83.5 p
62.4 q
0.0 a
97.2 c
123.6 d
1.5 e
98.4 f
111.1 g
100.9 h
12.3 i
13.0 j
51.0 k
44.8 l
57.6 m
85.8 n
80.1 o
83.5 p
62.4 q
0.0 a
80.3 c
121.7 d
-3.0 e
92.2 f
117.7 g
95.5 h
12.8 i
13.0 j
26.0 k
19.4 l
33.1 m
67.7 n
61.3 o
60.8 p
40.4 q
0.0 a
90.3 c
128.1 d
-4.0 e
97.2 f
124.3 g
12.1 i
12.3 j
36.5 k
29.6 l
43.7 m
71.0 o
70.1 p
50.5 q
0.0 a
88.1 c
128.0 d
-3.6 e
98.2 f
124.3 g
101.1 h
11.9 i
12.0 j
35.4 k
28.6 l
42.5 m
75.9 n
69.4 o
68.7 p
49.0 q
0.0 a
79.3 c
120.7 d
-3.2 e
93.6 f
116.7 g
96.1 h
10.4 i
11.0 j
29.9 k
36.6 m
68.2 n
61.6 o
61.9 p
42.3 q
0.0 a
82.7 c
115.3 d
-2.6 e
86.2 f
112.3 g
88.6 h
11.7 i
12.2 j
32.8 k
25.9 l
39.9 m
71.1 n
64.6 o
65.1 p
45.3 q
0.0 a
77.7 c
113.9 d
-2.8 e
87.3 f
110.1 g
90.0 h
10.9 i
11.4 j
29.0 k
22.5 l
35.9 m
66.7 n
60.5 o
61.2 p
41.4 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
0.0 a
52.7 b
67.6 c
112.2 d
-2.2 e
86.0 f
109.3 g
88.8 h
11.2 i
11.7 j
26.6 k
20.3 l
33.2 m
63.5 n
57.2 o
58.5 p
38.8 q
0.0 a
84.9 c
128.5 d
-1.9 e
101.2 f
126.2 g
104.4 h
12.0 i
12.2 j
35.2 k
28.4 l
42.2 m
74.1 n
67.7 o
67.5 p
47.8 q
0.0 a
72.8 c
111.0 d
-3.9 e
83.8 f
108.7 g
10.4 i
11.0 j
23.6 k
16.9 l
30.4 m
61.6 n
55.3 o
56.0 p
36.2 q
0.0 a
80.3 c
125.2 d
-2.6 e
100.1 f
121.6 g
102.8 h
11.3 i
12.1 j
34.2 k
27.7 l
40.9 m
70.9 n
64.4 o
64.6 p
45.1 q
  0.0 a
72.8 c
111.0 d
-3.9 e
83.8 f
108.7 g
10.4 i
11.0 j
23.6 k
16.9 l
30.4 m
61.6 n
55.3 o
56.0 p
36.2 q
B3LYPultrafine        
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
                0.0 a
72.7 c
84.0 f
     
B3PW91 0.0 a
195.6 c
198.5 d
-5.3 e
166.0 f
196.3 g
169.2 h
11.9 i
12.2 j
134.9 k
128.6 l
141.5 m
179.6 n
173.5 o
173.1 p
152.4 q
0.0 a
114.9 c
141.9 d
1.9 e
116.1 f
127.7 g
118.8 h
12.6 i
13.2 j
69.5 k
63.3 l
76.1 m
103.6 n
98.0 o
102.7 p
80.8 q
0.0 a
114.9 c
141.9 d
1.9 e
116.1 f
127.7 g
118.8 h
12.6 i
13.2 j
69.5 k
63.3 l
76.1 m
103.6 n
98.0 o
102.7 p
80.8 q
0.0 a
96.6 c
137.5 d
-3.7 e
106.8 f
133.6 g
110.4 h
12.5 i
12.7 j
42.3 k
35.8 l
49.2 m
83.6 n
77.4 o
78.0 p
57.1 q
0.0 a
106.5 c
143.5 d
-4.8 e
111.4 f
140.0 g
11.6 i
11.7 j
52.6 k
45.8 l
59.6 m
87.1 o
87.1 p
67.0 q
0.0 a
104.0 c
143.3 d
-4.6 e
112.3 f
139.7 g
115.4 h
11.4 i
11.4 j
51.1 k
44.4 l
58.0 m
91.4 n
85.2 o
85.3 p
65.3 q
0.0 a
96.8 c
138.1 d
-4.0 e
109.4 f
134.2 g
112.7 h
10.3 i
10.7 j
47.3 k
41.0 l
53.8 m
85.4 n
79.3 o
80.4 p
60.4 q
0.0 a
100.4 c
-3.2 e
103.5 f
130.4 g
106.4 h
11.6 i
11.8 j
50.5 k
43.8 l
57.4 m
88.5 n
82.3 o
83.6 p
63.6 q
0.0 a
95.2 c
132.4 d
-3.7 e
104.2 f
128.0 g
107.3 h
10.6 i
10.9 j
46.2 k
39.9 l
52.8 m
83.7 n
77.9 o
79.3 p
59.3 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    0.0 a
101.2 c
144.4 d
-3.6 e
115.1 f
141.8 g
118.5 h
11.2 i
11.2 j
50.6 k
43.9 l
57.3 m
89.4 n
83.3 o
84.1 p
64.2 q
0.0 a
91.4 c
129.5 d
-5.3 e
100.6 f
127.2 g
103.6 h
9.9 i
10.3 j
41.6 k
35.1 l
48.2 m
79.6 n
73.7 o
75.2 p
55.0 q
0.0 a
98.1 c
142.4 d
-3.7 e
115.2 f
139.1 g
118.6 h
11.2 i
11.7 j
51.2 k
45.1 l
57.7 m
88.0 n
82.0 o
83.0 p
63.2 q
  0.0 a
91.4 c
129.5 d
-5.3 e
100.6 f
127.2 g
103.6 h
9.9 i
10.3 j
41.6 k
35.1 l
48.2 m
79.6 n
73.7 o
75.2 p
55.0 q
mPW1PW91 0.0 a
203.2 c
204.3 d
-4.4 e
172.4 f
201.2 g
175.9 h
12.6 i
12.8 j
143.7 k
137.6 l
150.1 m
187.5 n
181.7 o
181.5 p
160.9 q
0.0 a
121.1 c
148.6 d
3.3 e
123.7 f
132.3 g
126.5 h
13.4 i
13.9 j
77.6 k
71.8 l
84.0 m
110.3 n
105.0 o
110.1 p
88.4 q
0.0 a
115.9 c
143.6 d
-1.9 e
127.6 g
121.6 h
8.3 i
8.8 j
72.7 k
67.1 l
79.0 m
105.4 n
100.1 o
105.1 p
83.4 q
0.0 a
97.2 c
138.9 d
-7.7 e
108.8 f
133.9 g
8.1 i
8.1 j
44.9 k
38.7 l
51.5 m
85.0 n
79.1 o
79.8 p
59.2 q
0.0 a
112.3 c
149.8 d
-3.6 e
118.6 f
144.9 g
121.7 h
12.3 i
12.3 j
60.2 k
53.7 l
67.1 m
99.9 n
93.8 o
94.0 p
74.1 q
0.0 a
109.7 c
149.4 d
-3.6 e
119.3 f
144.5 g
122.6 h
12.0 i
11.9 j
58.5 k
52.1 l
65.2 m
97.7 n
91.7 o
92.1 p
72.3 q
0.0 a
102.5 c
144.1 d
-2.9 e
116.4 f
138.7 g
119.3 h
10.9 i
11.1 j
54.5 k
48.3 l
60.9 m
91.5 n
85.5 o
86.9 p
67.1 q
0.0 a
106.1 c
140.2 d
-2.3 e
110.6 f
135.3 g
113.6 h
12.1 i
12.2 j
57.9 k
51.4 l
64.6 m
94.8 n
88.8 o
90.3 p
70.4 q
0.0 a
100.8 c
138.3 d
-3.0 e
132.6 g
114.1 h
11.0 i
11.2 j
53.2 k
47.1 l
59.7 m
89.7 n
84.1 o
85.8 p
65.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    0.0 a
106.6 c
150.3 d
-2.8 e
121.8 f
146.4 g
125.4 h
11.6 i
11.6 j
57.5 k
51.1 l
64.1 m
95.3 n
89.5 o
90.5 p
70.7 q
0.0 a
91.4 c
130.3 d
-9.6 e
102.1 f
126.7 g
5.2 i
5.6 j
43.4 k
37.2 l
49.9 m
80.6 n
74.8 o
76.4 p
56.4 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
91.4 c
130.3 d
-9.6 e
102.1 f
126.7 g
5.2 i
5.6 j
43.4 k
37.2 l
49.9 m
80.6 n
74.8 o
76.4 p
56.4 q
M06-2X         0.0 a
101.9 c
135.5 d
8.0 e
109.4 f
122.3 g
115.9 h
14.5 i
14.5 j
61.9 k
56.9 l
66.8 m
93.7 n
89.1 o
91.4 p
72.5 q
                       
PBEPBE 0.0 a
185.6 c
200.6 d
-4.8 e
168.4 f
196.9 g
172.0 h
12.1 i
12.2 j
122.3 k
116.9 l
127.8 m
169.3 n
164.3 o
159.2 p
140.3 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
112.8 c
143.8 d
1.6 e
118.5 f
128.9 g
122.0 h
12.4 i
12.7 j
65.3 k
60.1 l
71.2 m
101.7 n
96.8 o
97.7 p
77.5 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
NC
NC
NC
NC
NC
0.0 a
91.9 c
131.5 d
-4.4 e
103.4 f
125.7 g
106.8 h
9.9 i
10.2 j
40.0 k
34.2 l
46.0 m
80.1 n
74.6 o
72.7 p
54.0 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
87.1 c
128.7 d
-5.1 e
100.4 f
123.1 g
104.2 h
9.2 i
9.6 j
36.1 k
30.3 l
42.0 m
75.6 n
70.2 o
68.9 p
50.1 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
PBEPBEultrafine         0.0 a
102.9 c
143.3 d
-5.2 e
111.1 f
138.5 g
11.4 i
11.3 j
45.9 k
39.8 l
52.5 m
89.6 n
83.9 o
79.9 p
61.4 q
                       
PBE1PBE         0.0 a
25.5 b
111.5 c
153.6 d
-3.0 e
122.8 f
148.0 g
126.4 h
12.8 i
12.7 j
64.0 k
57.8 l
70.7 m
103.6 n
97.6 o
97.5 p
77.9 q
                       
HSEh1PBE         0.0 a
109.1 c
151.4 d
-2.6 e
120.6 f
145.7 g
123.9 h
13.3 i
13.2 j
61.0 k
54.8 l
67.8 m
100.9 n
95.2 o
94.7 p
75.1 q
                       
TPSSh             0.0 a
30.1 b
83.9 c
133.1 d
-4.6 e
105.3 f
128.2 g
107.5 h
8.7 i
9.3 j
40.2 k
34.4 l
46.1 m
78.7 n
73.0 o
71.7 p
52.7 q
                   
Moller Plesset perturbation MP2 0.0 a
171.0 c
99.5 d
-7.1 e
74.6 f
90.2 g
76.6 h
7.5 i
8.1 j
118.6 k
112.3 l
125.5 m
155.7 n
149.2 o
154.8 p
133.8 q
0.0 a
92.3 c
86.3 d
-1.4 e
70.0 f
57.8 g
72.0 h
7.3 i
8.2 j
57.0 k
51.1 l
63.8 m
82.0 n
76.8 o
86.6 p
65.3 q
0.0 a
92.3 c
86.3 d
-1.4 e
70.0 f
57.8 g
72.0 h
7.3 i
8.2 j
57.0 k
51.1 l
63.8 m
82.0 n
76.8 o
86.6 p
65.3 q
0.0 a
78.4 c
87.4 d
-6.4 e
70.2 f
67.6 g
7.1 i
7.6 j
35.1 k
28.8 l
42.1 m
67.1 n
60.8 o
67.1 p
46.6 q
0.0 a
107.2 c
122.2 d
-4.1 e
101.0 f
101.5 g
103.8 h
7.6 i
8.0 j
61.7 k
55.2 l
69.0 m
95.4 n
89.1 o
93.8 p
73.0 q
0.0 a
107.2 c
124.5 d
-3.2 e
103.4 f
103.8 g
105.8 h
8.0 i
8.4 j
62.7 k
56.5 l
69.7 m
95.9 n
89.9 o
93.8 p
73.5 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
105.2 c
117.7 d
-3.0 e
97.3 f
94.5 g
99.8 h
6.6 i
7.2 j
63.9 k
58.1 l
70.5 m
93.8 n
88.8 o
94.0 p
73.8 q
0.0 a
103.7 c
118.0 d
-2.7 e
99.8 f
94.6 g
101.8 h
6.5 i
7.1 j
62.9 k
57.3 l
69.2 m
92.9 n
87.9 o
92.2 p
72.3 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
33.6 b
89.9 c
117.8 d
-1.9 e
100.5 f
92.0 g
102.5 h
6.1 i
6.8 j
57.1 k
52.6 l
61.5 m
85.7 n
81.6 o
84.7 p
66.5 q
0.0 a
103.9 c
125.5 d
-2.1 e
105.4 f
104.5 g
108.0 h
7.9 i
8.4 j
61.8 k
56.0 l
68.4 m
93.7 n
88.3 o
91.3 p
71.6 q
0.0 a
29.4 b
118.9 d
7.3 i
8.4 j
52.5 l
88.0 n
83.9 o
86.5 p
67.1 q
     
MP2=FULL         0.0 a
108.2 c
122.8 d
-4.0 e
101.3 f
101.1 g
104.0 h
7.7 i
8.1 j
62.6 k
56.1 l
69.9 m
96.3 n
90.1 o
94.8 p
74.0 q
    0.0 a
106.5 c
118.9 d
-3.0 e
98.1 f
95.0 g
100.7 h
6.7 i
7.4 j
65.1 k
59.3 l
71.8 m
95.0 n
90.1 o
95.4 p
75.1 q
0.0 a
105.1 c
119.1 d
-2.7 e
100.7 f
95.0 g
102.7 h
6.6 i
7.2 j
64.1 k
58.5 l
70.5 m
94.2 n
89.3 o
93.7 p
73.7 q
        0.0 a
25.8 b
122.0 d
     
MP3        
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
                       
MP3=FULL         0.0 a
36.3 b
96.4 c
134.8 d
-0.9 e
115.3 f
121.5 g
118.9 h
10.5 i
10.2 j
61.8 k
55.1 l
69.3 m
92.6 n
85.9 o
92.5 p
71.5 q
  0.0 a
39.1 b
85.4 c
133.1 d
-0.2 e
115.8 f
116.8 g
118.8 h
9.4 i
9.6 j
56.1 k
49.9 l
62.9 m
84.2 n
78.0 o
84.5 p
64.5 q
                   
B2PLYP         0.0 a
42.0 b
89.8 c
125.1 d
-3.1 e
98.7 f
115.0 g
101.3 h
11.0 i
11.3 j
46.7 k
40.1 l
53.7 m
84.5 n
78.0 o
79.3 p
59.3 q
                0.0 a
75.8 c
112.6 d
-2.6 e
89.2 f
103.4 g
91.8 h
9.7 i
10.4 j
36.1 k
30.2 l
42.3 m
71.2 n
65.5 o
66.9 p
47.2 q
     
Quadratic configuration interaction QCISD   0.0 a
8.9 i
       
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
87.8 c
143.7 d
-0.9 e
124.8 f
134.6 g
127.1 h
9.3 i
9.8 j
45.1 k
37.9 l
52.8 m
79.5 n
71.0 o
76.5 p
53.9 q
0.0 a
101.9 c
153.8 d
0.9 e
136.1 f
143.5 g
137.0 h
9.3 i
9.5 j
62.3 k
54.6 l
70.5 m
94.9 n
85.9 o
91.7 p
69.5 q
0.0 a
81.9 c
112.1 d
-2.9 e
87.1 f
107.0 g
89.5 h
9.8 i
10.7 j
40.4 k
33.7 l
47.9 m
72.6 n
65.4 o
72.2 p
50.2 q
0.0 a
88.6 c
114.7 d
-0.8 e
90.2 f
108.9 g
91.8 h
10.4 i
11.3 j
50.6 k
43.3 l
58.5 m
80.3 n
72.8 o
80.5 p
58.8 q
0.0 a
78.2 c
110.6 d
-2.4 e
84.4 f
106.8 g
87.0 h
11.5 i
12.6 j
35.9 k
29.8 l
42.8 m
68.6 n
62.1 o
68.0 p
46.1 q
0.0 a
78.8 c
110.2 d
-2.4 e
84.0 f
106.2 g
86.7 h
11.6 i
12.6 j
36.7 k
30.5 l
43.6 m
69.3 n
62.8 o
68.7 p
46.8 q
density functional B1B95 0.0 a
106.9 c
162.1 d
-6.0 e
140.1 f
151.9 g
142.3 h
6.3 i
5.9 j
55.0 k
49.8 l
61.6 m
95.8 n
89.9 o
88.4 p
68.3 q
0.0 a
118.4 c
170.9 d
-6.3 e
148.5 f
158.4 g
150.3 h
5.2 i
4.8 j
67.6 k
62.2 l
74.3 m
107.9 n
101.6 o
99.8 p
80.0 q
       
B3LYP 0.0 a
86.4 c
143.4 d
-4.0 e
123.3 f
133.7 g
126.2 h
7.5 i
7.7 j
34.6 k
28.2 l
41.6 m
76.5 n
69.3 o
65.8 p
46.1 q
0.0 a
96.9 c
151.6 d
-3.9 e
130.6 f
139.9 g
132.8 h
7.1 i
7.2 j
45.9 k
39.3 l
53.1 m
87.3 n
79.8 o
76.1 p
56.6 q
0.0 a
79.9 c
121.3 d
-5.4 e
95.1 f
114.9 g
97.4 h
7.9 i
8.8 j
29.8 k
23.5 l
36.4 m
68.7 n
62.5 o
61.2 p
42.0 q
0.0 a
86.2 c
122.8 d
-4.7 e
95.8 f
115.0 g
97.4 h
8.2 i
9.1 j
37.4 k
30.7 l
44.2 m
75.2 n
68.7 o
67.9 p
48.9 q
0.0 a
78.4 c
119.8 d
-6.1 e
92.3 f
113.8 g
95.4 h
9.6 i
10.3 j
26.6 k
21.3 l
32.6 m
66.9 n
61.7 o
58.8 p
40.0 q
0.0 a
78.2 c
119.5 d
0.4 e
92.1 f
113.6 g
95.1 h
9.6 i
10.3 j
26.4 k
21.0 l
32.4 m
66.7 n
61.5 o
58.6 p
39.8 q
Moller Plesset perturbation MP2 0.0 a
82.6 c
107.9 d
-8.5 e
95.5 f
80.2 g
3.3 i
3.5 j
43.3 k
37.1 l
50.1 m
75.6 n
68.7 o
70.7 p
51.5 q
0.0 a
114.7 c
145.5 d
-5.6 e
131.6 f
115.3 g
139.3 h
3.1 i
3.0 j
72.8 k
66.7 l
79.7 m
106.4 n
99.6 o
101.1 p
81.1 q
0.0 a
75.7 c
90.1 d
-9.2 e
76.5 f
61.0 g
83.5 h
1.7 i
2.5 j
37.7 k
32.7 l
65.7 n
61.2 o
64.8 p
47.0 q
0.0 a
103.9 c
122.3 d
-5.6 e
104.1 f
90.6 g
109.9 h
2.8 i
3.7 j
64.1 k
58.6 l
70.0 m
92.8 n
88.3 o
92.2 p
73.2 q
0.0 a
72.5 c
79.7 d
-1.9 e
64.5 f
55.3 g
67.6 h
2.6 i
3.3 j
35.0 k
30.4 l
40.5 m
62.4 n
58.6 o
62.1 p
44.1 q
0.0 a
72.8 c
79.4 d
-2.0 e
64.2 f
54.5 g
67.4 h
2.6 i
3.3 j
35.3 k
30.6 l
40.8 m
62.6 n
58.8 o
62.3 p
44.4 q

Single point energy calculations (select basis sets)
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
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
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
0.0 a
96.6 c
116.5 d
-2.2 e
97.9 f
96.6 g
101.7 h
7.2 i
8.4 j
57.1 k
52.7 l
61.9 m
86.5 n
83.0 o
85.1 p
66.5 q
 
Coupled Cluster CCSD// MP2FC/6-31G*       0.0 a
87.4 c
120.5 d
1.0 e
103.3 f
109.4 g
107.8 h
10.3 i
10.8 j
54.2 k
49.2 l
59.5 m
80.9 n
75.9 o
80.5 p
61.9 q
 
CCSD(T)// MP2FC/6-31G*       0.0 a
85.7 c
120.0 d
0.2 e
103.3 f
106.0 g
107.7 h
9.2 i
9.8 j
50.7 k
46.2 l
55.6 m
78.3 n
74.1 o
76.8 p
58.8 q
 
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.