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

Isomers of C6H10

17 10 10 15 39
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
68.4 c
109.2 d
-5.7 e
89.4 f
87.3 g
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
70.0 c
109.5 d
-5.2 e
90.9 f
88.0 g
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
41.2 b
69.7 c
108.9 d
-5.4 e
90.4 f
87.6 g
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
42.7 b
70.3 c
109.2 d
-5.1 e
89.4 f
88.1 g
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
70.1 c
108.1 d
-4.6 e
90.0 f
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
109.7 d
-4.4 e
90.5 f
89.5 g
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
G4 0.0 a
70.7 c

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
210.1 c
175.2 d
-3.7 e
145.0 f
173.7 g
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
84.4 c
109.1 d
3.1 e
84.7 f
93.4 g
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
84.4 c
109.1 d
3.1 e
84.7 f
93.4 g
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
70.5 c
113.2 d
-1.1 e
84.6 f
109.2 g
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
49.6 b
83.1 c
120.5 d
-0.3 e
93.4 f
118.2 g
13.3 i
13.7 j
49.6 k
41.9 l
58.1 m
82.2 n
74.4 o
82.1 p
59.5 q
0.0 a
80.7 c
120.0 d
-0.6 e
93.4 f
117.4 g
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
70.3 c
115.2 d
0.4 e
91.2 f
112.2 g
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
75.7 c
111.7 d
0.2 e
85.4 f
109.1 g
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
0.0 a
106.7 d
-0.8 e
82.6 f
104.2 g
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
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
55.8 b
66.4 c
107.7 d
-0.6 e
106.7 g
85.4 h
11.7 i
12.3 j
36.9 k
29.4 l
44.9 m
67.4 n
59.8 o
67.6 p
45.2 q
0.0 a
75.0 c
119.0 d
-0.3 e
93.7 f
116.4 g
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
66.5 c
-1.1 e
82.9 f
105.8 g
11.3 i
11.9 j
0.0 a
72.5 c
118.2 d
0.3 e
94.8 f
115.6 g
12.0 i
12.7 j
52.9 m
74.2 n
66.5 o
74.3 p
0.0 a
65.2 c
106.5 d
-1.0 e
82.2 f
105.2 g
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
-1.1 e
82.9 f
105.8 g
11.3 i
11.9 j
density functional LSDA
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
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
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
BLYP 0.0 a
155.2 c
176.5 d
-5.2 e
145.7 f
173.6 g
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
76.4 c
112.7 d
-0.9 e
102.8 g
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
76.4 c
0.0 a
60.6 c
109.9 d
-4.8 e
79.9 f
106.7 g
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
53.6 b
70.2 c
116.6 d
-5.7 e
84.8 f
113.4 g
10.9 i
11.3 j
19.3 k
12.5 l
26.5 m
63.4 n
57.0 o
53.3 p
34.3 q
0.0 a
68.5 c
116.3 d
-5.4 e
85.7 f
113.3 g
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
57.8 c
107.6 d
-5.3 e
79.9 f
104.5 g
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
0.0 a
61.7 c

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
66.4 c
117.1 d
-3.3 e
89.4 f
115.9 g
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
52.0 c
98.0 d
-5.8 e
70.0 f
96.9 g
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
113.1 d
-4.1 e
88.0 f
110.8 g
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
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
183.2 c
195.0 d
-6.6 e
162.8 f
191.8 g
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
112.4 c
140.5 d
2.1 e
116.0 f
123.2 g
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
112.4 c
140.5 d
2.1 e
116.0 f
123.2 g
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
97.0 c
135.8 d
-4.7 e
105.7 f
130.0 g
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
101.8 c
142.7 d
-5.6 e
111.6 f
137.3 g
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
139.3 c
140.9 d
-5.9 e
110.6 f
135.6 g
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
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
98.7 c
131.5 d
-4.9 e
101.9 f
125.8 g
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
93.9 c
129.6 d
-5.7 e
102.2 f
123.2 g
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
98.9 c
134.5 d
-8.1 e
104.7 f
128.5 g
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
98.3 c
141.6 d
-5.4 e
112.9 f
137.7 g
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
88.1 c
129.2 d
-6.7 e
101.5 f
124.4 g
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
94.1 c
140.8 d
-5.4 e
114.6 f
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
23.8 b
87.2 c
128.7 d
0.0 a
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
175.8 c
186.7 d
-3.8 e
156.2 f
183.5 g
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
89.7 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
89.7 c
123.6 d
1.5 e
98.4 f
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
74.2 c
121.7 d
-3.0 e
92.2 f
117.7 g
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
84.0 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
82.3 c
128.0 d
-3.6 e
98.2 f
124.3 g
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
72.2 c
120.7 d
-3.2 e
93.6 f
116.7 g
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
75.9 c
115.3 d
-2.6 e
86.2 f
112.3 g
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
71.6 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
0.0 a
79.9 c
121.0 d
-4.7 e
92.1 f
115.9 g
11.2 i
11.7 j
33.0 k
26.2 l
40.2 m
73.4 n
66.9 o
65.9 p
46.6 q

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
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
51.2 b
67.0 c
112.4 d
-3.3 e
85.2 f
110.2 g
10.8 i
11.4 j
24.6 k
18.3 l
31.2 m
62.4 n
56.2 o
56.9 p
37.2 q
0.0 a
79.7 c
128.5 d
-1.9 e
101.2 f
126.2 g
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
66.4 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
74.5 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
65.7 c
110.9 d
-3.5 e
84.0 f
108.4 g
10.6 i
11.2 j
23.6 k
17.3 l
30.0 m
61.1 n
54.9 o
55.7 p
36.0 q
0.0 a
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
                  0.0 a
66.6 c
84.0 f
  0.0 a
51.5 b
65.6 c
110.7 d
-3.6 e
84.0 f
108.4 g
10.4 i
11.0 j
23.4 k
17.1 l
30.0 m
61.0 n
54.9 o
55.5 p
35.8 q
 
B3PW91 0.0 a
187.3 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
108.3 c
141.9 d
1.9 e
116.1 f
127.7 g
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
108.3 c
141.9 d
1.9 e
116.1 f
127.7 g
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
91.1 c
137.5 d
-3.7 e
106.8 f
133.6 g
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
100.8 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
99.0 c
143.3 d
-4.6 e
112.3 f
139.7 g
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
91.1 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
94.7 c
-3.2 e
103.5 f
130.4 g
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
90.4 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
      0.0 a
96.8 c
144.4 d
-3.6 e
115.1 f
141.8 g
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
86.3 c
129.5 d
-5.3 e
100.6 f
127.2 g
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
142.4 d
-3.7 e
115.2 f
139.1 g
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
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
195.6 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
109.9 c
148.6 d
3.3 e
123.7 f
132.3 g
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
110.5 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
92.8 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
101.9 c
149.8 d
-3.6 e
118.6 f
144.9 g
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
100.0 c
149.4 d
-3.6 e
119.3 f
144.5 g
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
91.8 c
144.1 d
-2.9 e
116.4 f
138.7 g
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
95.9 c
140.2 d
-2.3 e
110.6 f
135.3 g
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
96.5 c
138.3 d
-3.0 e
132.6 g
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
      0.0 a
97.3 c
150.3 d
-2.8 e
121.8 f
146.4 g
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
87.2 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
  0.0 a
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
45.4 b
111.1 c
138.0 d
8.6 e
115.3 f
113.0 g
123.2 h
15.9 i
16.9 j
79.9 k
76.8 l
86.8 m
103.2 n
101.0 o
106.6 p
87.6 q
  0.0 a
101.9 c
135.5 d
122.3 g
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
178.7 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
0.0 a
108.0 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
0.0 a
88.0 c
131.5 d
-4.4 e
103.4 f
125.7 g
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
0.0 a
128.7 d
-5.1 e
100.4 f
123.1 g
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
  0.0 a
34.4 b
83.8 c
129.4 d
-5.4 e
100.7 f
125.1 g
9.5 i
9.8 j
36.1 k
30.3 l
41.9 m
76.0 n
70.6 o
69.1 p
50.2 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
PBEPBEultrafine         0.0 a
98.6 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
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
42.8 b
116.9 c
150.0 d
4.1 e
125.2 f
133.0 g
128.5 h
14.3 i
14.7 j
78.0 k
72.6 l
84.1 m
111.0 n
106.0 o
110.2 p
88.9 q
    0.0 a
109.1 c
151.4 d
-2.6 e
120.6 f
145.7 g
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
  0.0 a
29.0 b
98.7 c
145.5 d
-2.0 e
118.1 f
139.2 g
121.5 h
11.7 i
12.0 j
55.2 k
49.4 l
61.4 m
92.4 n
86.7 o
87.4 p
67.9 q
              0.0 a
30.9 b
93.6 c
136.8 d
-3.4 e
109.0 f
132.0 g
112.7 h
11.2 i
11.5 j
49.1 k
43.2 l
55.5 m
86.3 n
80.9 o
81.8 p
62.1 q
     
TPSSh         0.0 a
28.8 b
93.9 c
138.7 d
-5.6 e
107.3 f
134.0 g
10.0 i
10.3 j
45.4 k
39.3 l
52.1 m
86.8 n
80.9 o
78.5 p
59.3 q
  0.0 a
30.1 b
83.9 c
133.1 d
-4.6 e
105.3 f
128.2 g
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
    0.0 a
28.0 b
131.6 d
-7.3 e
126.2 g
8.5 i
8.9 j
41.6 k
35.5 l
48.2 m
82.3 n
76.6 o
74.2 p
55.3 q
        0.0 a
31.9 b
79.5 c
124.8 d
-6.3 e
96.5 f
121.5 g
8.1 i
8.6 j
34.6 k
28.7 l
40.6 m
73.2 n
67.7 o
66.8 p
47.5 q
     
wB97X-D     0.0 a
45.4 b
109.5 c
140.0 d
4.8 e
121.2 g
123.8 h
13.1 i
13.3 j
78.5 k
73.5 l
84.3 m
103.7 n
100.4 o
86.8 q
  0.0 a
32.3 b
104.0 c
144.6 d
-0.5 e
135.5 g
123.7 h
12.7 i
12.4 j
64.7 k
59.1 l
70.8 m
97.8 n
93.2 o
76.5 q
  0.0 a
34.1 b
93.8 c
138.6 d
0.2 e
128.7 g
121.1 h
11.3 i
11.3 j
53.5 l
64.2 m
89.3 n
85.1 o
69.4 q
  0.0 a
36.0 b
92.4 c
131.7 d
-0.1 e
121.2 g
114.4 h
11.2 i
11.0 j
56.3 k
51.6 l
62.2 m
86.3 n
82.8 o
67.2 q
    0.0 a
37.5 b
89.0 c
129.6 d
0.2 e
120.3 g
112.6 h
11.2 i
11.2 j
53.9 k
49.5 l
59.7 m
83.9 n
80.0 o
65.2 q
  0.0 a
34.1 b
93.8 c
138.6 d
0.2 e
128.7 g
121.1 h
11.3 i
11.3 j
53.5 l
64.2 m
89.3 n
85.1 o
69.4 q
0.0 a
35.6 b
87.9 c
128.6 d
-1.6 e
120.0 g
111.2 h
10.2 i
10.3 j
46.1 l
56.5 m
82.0 n
78.5 o
62.5 q
  0.0 a
36.0 b
87.4 c
128.2 d
-1.5 e
104.6 f
119.4 g
111.2 h
10.2 i
10.4 j
50.4 k
46.1 l
56.4 m
81.7 n
78.2 o
79.1 p
62.2 q
 
B97D3   0.0 a
63.5 b
90.9 c
131.3 d
4.1 e
111.7 g
13.6 i
14.2 j
51.2 k
46.6 l
56.8 m
83.9 n
80.7 o
80.8 p
61.6 q
    0.0 a
47.2 b
83.9 c
132.6 d
-1.8 e
122.0 g
13.3 i
13.4 j
34.6 k
29.1 l
40.2 m
74.7 n
70.2 o
65.5 p
47.8 q
  0.0 a
48.7 b
73.4 c
126.0 d
-1.0 e
115.2 g
11.7 i
12.1 j
29.1 k
23.8 l
34.2 m
66.3 n
61.9 o
58.4 p
40.8 q
  0.0 a
50.0 b
73.6 c
121.2 d
-1.0 e
110.5 g
11.9 i
12.2 j
28.6 k
23.4 l
33.8 m
65.2 n
61.1 o
58.2 p
40.5 q
  0.0 a
49.7 b
68.1 c
117.7 d
-1.6 e
107.1 g
11.4 i
11.8 j
24.1 k
19.0 l
28.8 m
60.4 n
56.2 o
53.8 p
36.0 q
      0.0 a
50.6 b
68.7 c
117.5 d
-1.9 e
108.4 g
11.7 i
12.1 j
23.5 k
18.2 l
28.6 m
60.6 n
56.3 o
53.3 p
35.6 q
  0.0 a
50.9 b
67.7 c
117.0 d
-1.7 e
92.0 f
107.7 g
95.4 h
11.6 i
12.0 j
23.3 k
18.3 l
28.6 m
59.9 n
55.7 o
52.8 p
35.3 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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
161.0 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
83.9 c
86.3 d
-1.4 e
70.0 f
57.8 g
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
83.9 c
86.3 d
-1.4 e
70.0 f
57.8 g
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
70.9 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
28.2 b
100.2 c
122.2 d
-4.1 e
101.0 f
101.5 g
7.6 i
8.1 j
61.7 k
55.2 l
68.9 m
95.4 n
89.1 o
93.8 p
73.0 q
0.0 a
100.5 c
124.5 d
-3.2 e
103.4 f
103.8 g
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
29.8 b
98.1 c
117.7 d
-3.0 e
97.3 f
94.5 g
100.1 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
97.2 c
118.0 d
-2.7 e
99.8 f
94.6 g
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
6.1 i
6.8 j
57.1 k
52.6 l
85.7 n
81.6 o
66.5 q
0.0 a
29.0 b
94.8 c
120.4 d
-2.6 e
100.8 f
99.1 g
103.6 h
7.3 i
8.3 j
58.4 k
53.6 l
63.8 m
88.5 n
84.6 o
87.2 p
68.0 q
0.0 a
98.5 c
125.5 d
-2.1 e
105.4 f
104.5 g
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
94.2 c
118.9 d
7.3 i
8.4 j
52.5 l
88.0 n
83.9 o
86.5 p
67.1 q
0.0 a
93.6 c
0.0 a
30.6 b
93.6 c
118.7 d
 
MP2=FULL   0.0 a
84.3 c
0.0 a
84.3 c
0.0 a
71.4 c
0.0 a
101.3 c
122.8 d
-4.0 e
101.3 f
101.1 g
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
101.6 c
0.0 a
90.1 c
0.0 a
99.6 c
118.9 d
-3.0 e
98.1 f
95.0 g
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
98.8 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
99.2 c
0.0 a
25.8 b
96.9 c
122.0 d
     
MP3        
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
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
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
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
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
     
B2PLYP=FULLultrafine         0.0 a
46.3 b
87.4 c
128.8 d
-1.6 e
100.5 f
126.0 g
13.1 i
13.4 j
46.7 k
39.7 l
54.3 m
76.4 o
79.6 p
58.8 q
                         
Configuration interaction CID   0.0 a
88.9 c
0.0 a
88.9 c
0.0 a
76.0 c
0.0 a
98.6 c
                         
CISD   0.0 a
88.1 c
0.0 a
88.1 c
0.0 a
75.1 c
0.0 a
97.9 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
Quadratic configuration interaction QCISD   0.0 a
75.1 c
8.9 i
0.0 a
75.1 c
0.0 a
61.7 c
0.0 a
89.1 c
 
NC
NC
                     
Coupled Cluster CCD   0.0 a
78.1 c
0.0 a
78.1 c
0.0 a
64.9 c
0.0 a
38.4 b
92.0 c
128.9 d
                         
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
78.8 c
143.7 d
-0.9 e
124.8 f
134.6 g
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
92.3 c
153.8 d
0.9 e
136.1 f
143.5 g
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
72.9 c
112.1 d
-2.9 e
87.1 f
107.0 g
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
78.9 c
114.7 d
-0.8 e
90.2 f
108.9 g
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
69.7 c
110.6 d
-2.4 e
84.4 f
106.8 g
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
70.4 c
110.2 d
-2.4 e
84.0 f
106.2 g
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
162.1 d
-6.0 e
140.1 f
151.9 g
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
170.9 d
-6.3 e
148.5 f
158.4 g
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
80.0 c
143.4 d
-4.0 e
123.3 f
133.7 g
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
89.9 c
151.6 d
-3.9 e
130.6 f
139.9 g
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
73.1 c
121.3 d
-5.4 e
95.1 f
114.9 g
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
78.7 c
122.8 d
-4.7 e
95.8 f
115.0 g
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
72.9 c
119.8 d
-6.1 e
92.3 f
113.8 g
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
72.7 c
119.5 d
0.4 e
92.1 f
113.6 g
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
77.3 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
108.7 c
145.5 d
-5.6 e
131.6 f
115.3 g
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
69.2 c
90.1 d
-9.2 e
76.5 f
61.0 g
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
96.3 c
122.3 d
-5.6 e
104.1 f
90.6 g
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
65.5 c
79.7 d
-1.9 e
64.5 f
55.3 g
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
65.7 c
79.4 d
-2.0 e
64.2 f
54.5 g
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
MP2FC// B3LYP/6-31G*
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
0.0 a
116.5 d
-2.2 e
97.9 f
96.6 g
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
120.5 d
1.0 e
103.3 f
109.4 g
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
120.0 d
0.2 e
103.3 f
106.0 g
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 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.