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

Isomers of C5H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H8 311751 Bicyclo[1.1.1]pentane   sketch of Bicyclo[1.1.1]pentane
b CH3CCCH2CH3 627214 2-Pentyne   sketch of 2-Pentyne
c C5H8 142290 Cyclopentene 0.0 sketch of Cyclopentene
d C5H8 78795 1,3-Butadiene, 2-methyl- 41.8 sketch of 1,3-Butadiene, 2-methyl-
e C5H8 2004708 1,3-Pentadiene, (E)- 41.9 sketch of 1,3-Pentadiene, (E)-
f C5H8 1574410 1,3-Pentadiene, (Z)- 48.9 sketch of 1,3-Pentadiene, (Z)-
g C5H8 591935 1,4-Pentadiene 71.8 sketch of 1,4-Pentadiene
h C5H8 1120565 Cyclobutane, methylene- 87.6 sketch of Cyclobutane, methylene-
i C5H8 598254 1,2-Butadiene, 3-methyl- 95.2 sketch of 1,2-Butadiene, 3-methyl-
j C5H8 693867 Ethenylcyclopropane 97.3 sketch of Ethenylcyclopropane
k C5H8 591968 2,3-Pentadiene 99.2 sketch of 2,3-Pentadiene
l C5H8 591957 1,2-Pentadiene 106.8 sketch of 1,2-Pentadiene
m C5H8 627190 1-pentyne 110.4 sketch of 1-pentyne
n C5H8 185944 Bicyclo[2.1.0]pentane 123.8 sketch of Bicyclo[2.1.0]pentane
o C5H8 157404 Spiropentane 151.3 sketch of Spiropentane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 645.2 a
0.0 c
85.2 d
70.4 e
75.2 f
91.2 g
92.6 h
113.6 i
105.2 k
119.3 l
180.2 n
198.6 o
PM3 578.4 a
0.0 c
82.1 d
73.8 e
76.3 f
98.6 g
69.6 h
109.5 i
108.4 k
128.6 l
113.8 m
145.5 n
167.7 o
PM6 245.6 a
70.1 d
MNDOd
0.0 c
100.4 d
80.1 e
104.2 g
46.9 h
110.6 i
98.3 k
123.0 l
127.7 n
142.3 o
composite G1 170.6 a
0.0 c
37.6 f
58.1 g
83.1 j
97.5 m
122.8 n
G2MP2 162.6 a
0.0 c
38.8 f
59.6 g
81.4 j
98.2 m
117.6 n
G2 163.5 a
-237.3 b
0.0 c
38.7 f
59.4 g
81.5 j
97.7 m
117.9 n
G3 167.4 a
-238.7 b
0.0 c
29.7 d
31.5 e
37.9 f
59.3 g
80.8 h
77.4 i
82.9 j
84.1 k
90.5 l
97.5 m
121.1 n
144.8 o
G3B3 165.0 a
-217.3 b
0.0 c
30.4 d
32.0 e
38.3 f
59.1 g
81.2 h
79.0 i
82.9 j
85.9 k
92.0 l
97.4 m
120.5 n
144.4 o
G3MP2
0.0 c
28.0 d
30.1 e
36.2 f
57.7 g
81.4 h
77.2 i
83.7 k
89.5 l
123.0 n
148.2 o
G4 NC
NC
0.0 c
30.6 d
32.2 e
-237.6 g
80.1 h
78.9 i
81.3 j
86.1 k
92.8 l
98.2 m
117.8 n
141.9 o
CBS-Q 489.9 a
86.6 b
0.0 c
38.9 d
38.2 e
366.7 f
69.8 g
83.6 h
88.5 i
410.2 j
93.8 k
73.2 l
412.1 m
117.9 n
147.5 o
Group additivity gaw
0.0 c
40.1 e
68.0 h
149.0 o
molecular mechanics MM3
0.0 c
40.2 d
38.2 e
63.6 g
85.1 h
-368.4 i
-359.3 k
-355.3 l
119.7 n
149.4 o

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 daug-cc-pVTZ
hartree fock HF
0.0 c
173.0 e
173.0 f
198.6 g
99.9 h
205.2 i
170.9 j
206.1 k
219.6 l
163.4 m
112.1 n
176.3 o

0.0 c
46.2 e
53.8 f
70.6 g
94.8 h
92.6 i
117.0 j
95.6 k
102.4 l
94.7 m
160.5 n
207.5 o

0.0 c
50.5 d
46.2 e
53.8 f
70.6 g
94.8 h
92.6 i
117.0 j
95.6 k
102.4 l
94.7 m
160.5 n
207.5 o

0.0 c
32.4 d
27.2 e
34.9 f
57.3 g
88.6 h
84.0 i
99.4 j
85.7 k
95.6 l
99.5 m
162.8 n
178.1 o

0.0 c
46.8 d
41.7 e
49.7 f
70.2 g
86.7 h
95.7 i
93.1 j
97.2 k
106.9 l
107.4 m
130.6 n
152.4 o

0.0 c
44.8 d
39.7 e
47.7 f
68.1 g
86.1 h
94.6 i
90.8 j
96.2 k
105.6 l
107.2 m
129.8 n
150.4 o

0.0 c
37.4 d
33.0 e
40.8 f
58.2 g
84.7 h
91.1 i
86.3 j
92.8 k
101.7 l
102.6 m
152.7 o

0.0 c
41.7 d
36.9 e
45.0 f
63.2 g
87.5 h
90.9 i
93.3 j
92.2 k
101.7 l
99.2 m
136.0 n
159.3 o

0.0 c
37.8 d
33.2 e
41.2 f
59.6 g
86.3 h
88.7 i
88.5 j
90.3 k
99.4 l
97.3 m
134.2 n
155.6 o

0.0 c
41.9 d
37.5 e
45.9 f
66.6 g
85.7 h
89.3 i
89.8 j
91.4 k
100.6 l
101.1 m
129.6 n
149.7 o

0.0 c
32.6 d
28.6 e
36.5 f
54.6 g
85.3 h
84.9 i
87.1 k
96.0 l
134.1 n
153.0 o

0.0 c
34.9 d
30.6 e
38.4 f
55.4 g
85.6 h
86.1 i
87.8 j
88.0 k
96.7 l
93.7 m
137.7 n
159.5 o

0.0 c
39.8 d
34.6 e
42.8 f
62.5 g
87.4 h
92.4 i
90.9 j
94.0 k
103.1 l
106.4 m
133.7 n
157.0 o

0.0 c
33.3 d
28.9 e
36.9 f
55.5 g
86.0 h
85.7 i
85.7 j
87.7 k
96.5 l
95.9 m
135.3 n
154.1 o

0.0 c
39.1 d
35.2 e
82.3 f
60.5 g
87.1 h
93.9 i
91.0 j
96.4 k
103.9 l
105.8 m
135.2 n
159.4 o

0.0 c
32.4 d
28.1 e
36.0 f
54.5 g
85.9 h
85.0 i
85.3 j
87.0 k
95.9 l
135.8 n
154.8 o

0.0 c
33.3 d
28.9 e
76.0 f
55.5 g
86.0 h
85.7 i
87.7 k
96.5 l
135.3 n
154.1 o

0.0 c
32.3 d
28.0 e
42.4 f
54.4 g
85.9 h
85.0 i
85.2 j
87.0 k
95.8 l
95.1 m
135.8 n
154.8 o
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
 
BLYP
0.0 c
109.8 e
109.8 f
145.7 g
84.7 h
148.7 i
143.1 j
148.9 k
163.7 l
166.7 m
118.8 n
176.8 o

0.0 c
38.0 d
31.2 e
37.5 f
65.8 g
83.4 h
74.0 i
110.0 j
75.7 k
85.1 l
101.6 m
148.0 n
196.2 o

0.0 c
38.0 d
31.2 e
37.5 f
65.8 g
83.4 h
74.0 i
110.0 j
75.7 k
85.1 l
101.6 m
148.0 n
196.2 o

0.0 c
14.8 d
8.4 e
15.3 f
49.6 g
77.1 h
57.9 i
88.8 j
59.2 k
71.0 l
98.6 m
148.1 n
164.8 o

0.0 c
24.5 d
18.6 e
34.1 f
59.4 g
75.3 h
63.6 i
83.3 j
65.0 k
77.1 l
105.8 m
124.7 n
143.3 o

0.0 c
23.9 d
17.7 e
24.7 f
58.1 g
75.4 h
64.2 i
82.1 j
65.6 k
77.2 l
105.9 m
124.6 n
143.1 o

0.0 c
18.0 d
11.6 e
18.5 f
48.9 g
73.2 h
59.8 i
76.4 j
60.9 k
72.4 l
98.5 m
126.3 n
141.4 o

0.0 c
21.6 d
14.3 e
21.5 f
51.8 g
76.5 h
58.2 i
82.2 j
58.7 k
70.8 l
92.7 m
130.7 n
147.6 o

0.0 c
18.3 d
11.3 e
18.2 f
48.4 g
75.5 h
57.5 i
77.9 j
58.2 k
69.8 l
91.9 m
128.9 n
144.3 o

0.0 c
21.5 d
16.3 e
23.3 f
74.1 h
59.5 i
80.1 j
61.3 k
72.9 l
100.0 m
124.4 n
139.7 o
 
NC
NC
NC

0.0 c
62.0 d
24.1 f
55.6 g
76.3 h
106.0 i
82.6 j
107.0 k
117.6 l
106.4 m
125.8 n
147.7 o

0.0 c
13.7 f
44.0 g
74.6 h
73.7 j
89.7 m
129.5 n

0.0 c
21.2 d
15.6 e
51.7 g
75.2 h
66.4 i
68.5 k
78.5 l
125.8 n
142.9 o
 
0.0 c
51.8 f
44.0 g
74.6 h
129.5 n
 
B1B95
0.0 c
143.4 d
136.5 e
141.9 f
176.2 g
88.0 h
178.7 i
146.3 j
179.2 k
193.8 l
184.1 m
94.7 n
154.5 o

0.0 c
66.1 d
64.3 e
73.6 f
94.9 g
90.1 h
104.8 i
119.2 j
108.3 k
114.1 l
129.6 m
126.9 n
180.9 o

0.0 c
66.1 d
64.3 e
73.6 f
94.9 g
90.1 h
104.8 i
119.2 j
108.3 k
114.1 l
129.6 m
126.9 n
180.9 o

0.0 c
45.2 d
42.1 e
54.1 f
79.8 g
81.8 h
89.8 i
99.7 j
91.9 k
102.0 l
129.6 m
126.0 n
146.5 o

0.0 c
57.4 d
54.7 e
61.0 f
91.5 g
80.3 h
98.1 i
87.5 j
100.2 k
110.4 l
132.4 m
97.6 n
120.4 o

0.0 c
54.3 d
51.3 e
92.1 f
88.3 g
79.3 h
95.7 i
118.5 j
97.9 k
107.8 l
163.4 m
97.4 n
119.2 o

0.0 c
49.5 d
46.8 e
57.1 f
81.0 g
77.7 h
92.8 i
83.7 j
94.9 k
104.5 l
129.5 m
99.1 n
118.7 o

0.0 c
53.0 d
49.9 e
61.0 f
84.3 g
81.2 h
92.5 i
90.7 j
94.3 k
104.1 l
125.9 m
102.9 n
126.2 o

0.0 c
49.1 d
46.3 e
57.2 f
80.6 g
79.8 h
90.8 i
85.9 j
93.0 k
102.3 l
124.7 m
101.0 n
122.3 o

0.0 c
53.1 d
50.9 e
60.5 f
88.1 g
78.3 h
92.3 i
85.8 j
95.0 k
104.8 l
128.5 m
96.1 n
116.5 o
 
NC
NC
NC

0.0 c
53.7 d
50.5 e
59.7 f
86.2 g
80.0 h
98.3 i
88.0 j
100.1 k
109.5 l
134.8 m
98.7 n
123.9 o

0.0 c
48.7 d
46.0 e
52.2 f
80.4 g
80.6 h
91.7 i
80.8 j
94.1 k
103.3 l
121.4 m
101.1 n
120.8 o

0.0 c
53.2 d
85.0 g
80.1 h
99.8 i
84.1 j
110.9 l
131.8 m
99.0 n
122.4 o

0.0 c
47.9 d
45.5 e
60.0 f
80.4 h
91.3 i
80.3 j
120.8 m
101.2 n

0.0 c
48.7 d
46.0 e
60.5 f
80.4 g
80.6 h
91.7 i
94.1 k
103.3 l
101.1 n
120.8 o
 
B3LYP
0.0 c
131.1 e
131.1 f
164.7 g
89.9 h
168.5 i
152.3 j
169.2 k
183.4 l
175.3 m
114.3 n
175.7 o

0.0 c
50.9 e
50.8 f
76.6 g
88.5 h
87.4 i
115.2 j
89.9 k
98.2 l
110.0 m
147.0 n
196.6 o

0.0 c
49.8 d
44.6 e
50.8 f
76.6 g
88.5 h
87.4 i
115.2 j
90.0 k
98.2 l
110.0 m
147.0 n
196.6 o

0.0 c
28.1 d
22.8 e
29.6 f
61.4 g
81.9 h
73.0 i
94.9 j
74.8 k
85.8 l
108.6 m
147.1 n
165.2 o

0.0 c
38.8 d
33.9 e
40.8 f
71.8 g
80.1 h
79.6 i
88.8 j
81.5 k
92.7 l
115.9 m
121.4 n
142.2 o

0.0 c
37.8 d
32.7 e
39.6 f
70.3 g
80.0 h
79.8 i
87.4 j
81.7 k
92.5 l
115.9 m
121.1 n
141.6 o

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

0.0 c
34.9 d
29.2 e
36.2 f
64.1 g
81.5 h
74.3 i
88.0 j
75.5 k
86.5 l
103.6 m
127.5 n
147.4 o

0.0 c
31.2 d
25.9 e
32.7 f
60.5 g
80.3 h
73.1 i
83.4 j
74.6 k
85.1 l
102.6 m
125.8 n
143.8 o

0.0 c
34.8 d
30.6 e
37.7 f
78.9 h
74.4 i
85.3 j
76.8 k
87.5 l
109.3 m
121.0 n
138.7 o

0.0 c
26.2 d
21.3 e
79.2 h
69.6 i
71.5 k
82.0 l
125.3 n
140.3 o

0.0 c
28.0 d
22.6 e
29.3 f
56.2 g
80.0 h
70.8 i
81.9 j
72.3 k
82.7 l
100.5 m
129.0 n
146.0 o

0.0 c
36.9 d
31.3 e
38.2 f
67.4 g
81.1 h
82.6 i
87.9 j
84.1 k
94.1 l
116.3 m
123.0 n
146.6 o

0.0 c
26.7 d
21.5 e
28.3 f
56.4 g
79.6 h
70.0 i
79.5 j
71.7 k
82.1 l
100.7 m
126.3 n
141.4 o

0.0 c
33.7 d
29.5 e
74.7 f
63.4 g
80.1 h
81.1 i
84.1 j
83.9 k
92.9 l
113.9 m
123.7 n
143.6 o

0.0 c
26.0 d
21.0 e
36.3 f
55.5 g
79.6 h
69.8 i
79.1 j
71.6 k
81.9 l
100.3 m
126.6 n
141.6 o

0.0 c
26.7 d
21.5 e
28.3 f
56.4 g
79.6 h
70.0 i
71.7 k
82.1 l
126.3 n
141.4 o
 
B3LYPultrafine  
NC
   
0.0 c
38.7 d
33.9 e
40.8 f
71.8 g
80.1 h
79.6 i
88.8 j
81.4 k
92.7 l
115.8 m
121.4 n
142.1 o

NC

NC
NC
NC
NC
NC

NC
     
NC

NC

0.0 c
26.7 d
21.4 e
28.3 f
56.4 g
70.0 i
79.5 j
82.1 l
126.3 n
141.3 o

NC

0.0 c
26.0 d
20.9 e
27.6 f
55.4 g
79.5 h
69.8 i
79.0 j
71.5 k
81.9 l
100.2 m
126.6 n
141.6 o
   
B3PW91
0.0 c
151.2 d
143.0 e
143.0 f
177.2 g
90.6 h
179.8 i
153.9 j
180.1 k
195.2 l
187.9 m
104.2 n
166.1 o

0.0 c
67.6 d
62.9 e
69.2 f
94.6 g
91.0 h
104.6 i
119.5 j
107.3 k
115.1 l
127.6 m
134.6 n
188.2 o

0.0 c
67.6 d
62.9 e
69.2 f
94.6 g
91.0 h
104.6 i
119.5 j
107.3 k
115.1 l
127.6 m
134.6 n
188.2 o

0.0 c
45.7 d
40.2 e
46.9 f
78.7 g
83.4 h
88.9 i
98.4 j
90.5 k
101.6 l
124.7 m
134.6 n
154.9 o

0.0 c
56.5 d
51.3 e
58.2 f
89.3 g
81.2 h
95.4 i
91.3 j
97.0 k
108.4 l
131.9 m
107.4 n
129.9 o

0.0 c
55.3 d
49.9 e
56.8 f
87.6 g
81.1 h
95.3 i
89.7 j
97.0 k
108.0 l
131.8 m
107.0 n
128.9 o

0.0 c
50.6 d
45.5 e
52.2 f
80.6 g
79.7 h
92.8 i
85.5 j
94.3 k
105.0 l
127.2 m
108.6 n
128.5 o

0.0 c
53.5 d
47.9 e
54.8 f
83.1 g
82.9 h
91.8 i
91.5 j
93.0 k
103.9 l
122.4 m
112.8 n
135.7 o

0.0 c
49.6 d
44.4 e
51.1 f
79.5 g
81.6 h
90.2 i
86.8 j
91.8 k
102.2 l
121.2 m
111.0 n
131.9 o

0.0 c
53.1 d
48.6 e
55.6 f
80.3 h
91.2 i
88.4 j
93.4 k
104.3 l
126.2 m
106.8 n
127.2 o
 
NC
NC
NC

0.0 c
54.8 d
48.9 e
55.7 f
85.4 g
82.1 h
97.8 i
90.8 j
99.2 k
109.7 l
133.0 m
108.8 n
134.1 o

0.0 c
46.6 d
41.3 e
48.1 f
76.9 g
81.3 h
87.8 i
84.0 j
89.6 k
100.1 l
119.9 m
111.6 n
129.9 o

0.0 c
52.5 d
48.2 e
82.8 g
81.6 h
97.3 i
99.9 k
109.2 l
109.5 n
132.2 o
 
0.0 c
46.6 d
41.3 e
86.6 f
76.9 g
81.3 h
87.8 i
89.6 k
100.1 l
111.6 n
129.9 o
 
mPW1PW91
0.0 c
158.2 d
150.6 e
150.7 f
184.5 g
92.6 h
187.5 i
157.5 j
188.3 k
202.7 l
192.8 m
102.2 n
166.2 o

0.0 c
73.0 d
69.5 e
70.8 f
95.6 g
93.1 h
111.3 i
117.7 j
114.6 k
121.4 l
128.2 m
133.1 n
188.7 o

0.0 c
83.4 d
75.4 e
75.3 f
100.1 g
93.0 h
111.1 i
122.3 j
114.5 k
121.2 l
132.7 m
133.1 n
188.7 o

0.0 c
51.0 d
46.3 e
52.8 f
84.0 g
85.3 h
95.2 i
101.1 j
97.4 k
107.8 l
129.8 m
133.4 n
155.4 o

0.0 c
62.1 d
57.7 e
59.8 f
90.2 g
83.1 h
102.2 i
89.4 j
104.3 k
114.9 l
132.4 m
105.5 n
130.0 o

0.0 c
60.6 d
56.3 e
58.3 f
88.5 g
82.9 h
101.9 i
87.7 j
104.2 k
114.4 l
132.4 m
105.1 n
128.9 o

0.0 c
55.7 d
51.6 e
53.6 f
81.1 g
81.4 h
99.2 i
83.5 j
101.3 k
111.2 l
127.7 m
106.9 n
128.7 o

0.0 c
58.9 d
54.2 e
56.5 f
84.2 g
84.7 h
98.4 i
89.7 j
100.2 k
110.3 l
123.3 m
111.0 n
135.9 o

0.0 c
54.7 d
50.5 e
56.9 f
84.8 g
83.3 h
96.5 i
89.3 j
98.7 k
108.4 l
126.4 m
109.1 n
132.0 o

0.0 c
58.4 d
54.7 e
61.5 f
82.2 h
97.7 i
90.9 j
100.4 k
110.5 l
131.3 m
104.8 n
127.1 o
 
NC
NC
NC

0.0 c
59.8 d
54.8 e
56.8 f
85.9 g
84.0 h
104.0 i
88.7 j
106.0 k
115.7 l
133.4 m
107.1 n
134.3 o

0.0 c
47.2 d
42.9 e
49.5 f
77.8 g
83.1 h
89.7 i
82.2 j
92.0 k
101.9 l
120.6 m
109.7 n
125.7 o

0.0 c
57.5 d
54.0 e
87.8 g
83.3 h
103.4 i
90.8 j
106.4 k
115.0 l
136.2 m
107.9 n
132.6 o

NC

0.0 c
47.2 d
42.9 e
54.0 f
77.8 g
83.1 h
89.7 i
92.0 k
101.9 l
109.7 n
125.7 o
 
M06-2X
NC
NC
NC

NC
NC

0.0 c
64.4 d
65.2 e
75.0 f
91.1 g
94.1 h
106.9 i
114.0 j
108.8 k
111.7 l
119.3 m
133.5 n
180.5 o

NC
NC
NC

0.0 c
52.5 d
53.6 e
59.3 f
85.3 g
84.1 h
95.5 i
82.9 j
100.6 k
105.8 l
119.5 m
102.0 n
120.2 o

NC
NC
NC

NC
NC
NC

NC
NC

NC
NC

NC
NC
NC
 
NC
NC

NC
NC
NC

NC
NC

NC
NC

NC
   
PBEPBE
0.0 c
139.5 d
130.0 e
130.0 f
168.0 g
88.0 h
169.6 i
147.7 j
170.3 k
185.0 l
189.6 m
103.7 n
164.4 o

0.0 c
65.4 e
65.3 f
94.2 g
88.7 h
101.0 i
118.1 j
104.2 k
111.6 l
129.5 m
130.5 n
186.2 o

0.0 c
64.3 d
59.8 e
65.4 f
94.2 g
88.8 h
101.0 i
118.1 j
104.2 k
111.6 l
129.5 m
130.5 n
186.1 o

0.0 c
40.2 d
35.0 e
41.2 f
76.5 g
81.0 h
82.8 i
95.6 j
84.9 k
95.6 l
124.2 m
130.8 n
152.3 o

0.0 c
50.4 d
45.6 e
52.0 f
86.8 g
78.6 h
88.7 i
88.6 j
91.0 k
102.1 l
131.7 m
104.8 n
127.4 o

0.0 c
49.4 d
44.5 e
50.7 f
85.3 g
78.6 h
89.0 i
87.1 j
91.3 k
101.9 l
131.7 m
104.5 n
126.8 o

0.0 c
44.6 d
39.7 e
46.0 f
77.5 g
76.8 h
85.7 i
82.3 j
87.7 k
98.1 l
125.6 m
106.0 n
125.4 o

0.0 c
48.5 d
42.8 e
49.4 f
80.9 g
80.1 h
85.3 i
88.5 j
86.9 k
97.7 l
121.6 m
109.8 n
132.3 o

0.0 c
44.6 d
39.5 e
45.7 f
77.3 g
78.8 h
84.0 i
84.0 j
85.9 k
96.2 l
120.7 m
108.0 n
128.7 o

0.0 c
48.0 d
43.9 e
50.4 f
77.6 h
85.9 i
85.8 j
88.7 k
99.2 l
127.2 m
103.7 n
124.2 o
 
NC
NC
NC

0.0 c
49.6 d
43.9 e
50.2 f
83.2 g
79.4 h
92.3 i
87.9 j
94.2 k
104.1 l
132.8 m
105.6 n
131.4 o

0.0 c
41.5 d
36.4 e
42.8 f
74.5 g
78.3 h
81.6 i
80.9 j
83.8 k
94.2 l
119.1 m
108.4 n
126.6 o

0.0 c
47.0 d
42.8 e
96.6 f
79.9 g
78.2 h
91.1 i
84.2 j
94.1 k
103.2 l
130.5 m
105.8 n
127.8 o

NC

0.0 c
41.5 d
36.4 e
90.1 f
74.5 g
78.3 h
81.6 i
83.8 k
94.2 l
108.4 n
126.6 o
 
PBEPBEultrafine  
NC
   
0.0 c
50.4 d
45.6 e
52.0 f
86.8 g
78.6 h
88.7 i
88.5 j
91.0 k
102.1 l
104.9 n
127.4 o

NC

NC

NC
     
NC

NC

NC

NC

NC
   
PBE1PBE
NC
NC

NC
NC

NC
NC

NC
NC

0.0 c
64.9 d
61.0 e
67.5 f
98.2 g
83.7 h
105.2 i
94.4 j
107.8 k
117.9 l
102.6 n
127.8 o

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC

NC
   
HSEh1PBE
NC
NC
NC

0.0 c
72.1 d
69.1 e
81.9 f
100.6 g
93.7 h
110.8 i
121.7 j
114.6 k
121.0 l
133.2 m
132.3 n
187.4 o

NC
NC
NC

NC
NC
NC

0.0 c
61.4 d
57.6 e
64.1 f
95.4 g
83.7 h
102.1 i
93.0 j
104.7 k
114.9 l
137.5 m
104.1 n
127.9 o

NC
NC
NC

0.0 c
55.0 d
51.3 e
86.0 g
81.9 h
99.0 i
86.8 j
101.5 k
111.1 l
105.4 n
126.4 o

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC

0.0 c
50.4 d
46.8 e
61.9 f
82.2 g
83.1 h
93.8 i
85.0 j
96.5 k
105.9 l
125.0 m
107.9 n
127.5 o

NC
NC

NC
   
TPSSh  
NC

NC

NC

0.0 c
50.3 d
45.6 e
60.4 f
84.1 g
78.7 h
91.3 i
85.7 j
92.9 k
103.9 l
129.0 m
103.0 n
124.6 o

NC

0.0 c
44.5 d
39.8 e
54.8 f
75.1 g
77.1 h
88.8 i
79.8 j
90.2 k
100.5 l
124.2 m
104.2 n
123.3 o

NC
 
0.0 c
47.2 d
43.1 e
58.0 f
81.6 g
77.5 h
87.1 i
88.9 k
99.8 l
123.2 m
102.2 n
121.8 o
 
NC

NC

0.0 c
40.8 d
36.0 e
51.4 f
72.1 g
78.6 h
84.0 i
78.9 j
85.6 k
96.0 l
117.3 m
107.2 n
125.0 o

NC

NC
   
wB97X-D    
0.0 c
68.4 d
68.0 e
77.8 f
93.6 g
89.9 h
108.0 i
119.8 j
113.3 k
117.2 l
123.5 m
134.3 n
189.0 o
 
0.0 c
59.0 d
58.5 e
70.0 f
89.7 g
81.0 h
101.2 i
94.8 j
105.6 k
112.8 l
130.1 m
107.9 n
136.0 o
 
0.0 c
52.6 d
52.3 e
64.0 f
80.4 g
79.5 h
97.9 i
89.1 j
102.4 k
108.9 l
124.8 m
109.6 n
135.3 o
 
0.0 c
50.9 d
50.6 e
62.2 f
79.1 g
80.9 h
94.7 i
90.0 j
99.2 k
105.4 l
118.0 m
111.5 n
138.5 o
   
0.0 c
49.1 d
48.5 e
60.0 f
76.0 g
80.9 h
92.9 i
88.9 j
97.2 k
103.6 l
116.2 m
114.4 n
140.2 o

0.0 c
52.6 d
52.2 e
64.0 f
80.4 g
79.5 h
97.9 i
89.1 j
102.4 k
108.9 l
124.8 m
109.6 n
135.3 o

0.0 c
47.7 d
47.2 e
59.5 f
76.1 g
80.5 h
92.3 i
86.9 j
96.8 k
103.2 l
116.6 m
111.7 n
136.3 o
 
0.0 c
47.1 d
46.8 e
59.2 f
75.5 g
80.3 h
92.0 i
86.6 j
96.6 k
103.0 l
116.1 m
111.7 n
136.4 o
   
B97D3  
0.0 c
43.8 d
41.9 e
54.9 f
74.5 g
88.6 h
86.0 i
114.9 j
90.6 k
95.9 l
114.1 m
147.4 n
199.9 o
   
0.0 c
31.3 d
29.4 e
43.7 f
68.6 g
79.6 h
75.3 i
84.8 j
79.5 k
88.0 l
117.2 m
119.9 n
138.4 o
 
0.0 c
25.4 d
23.5 e
38.0 f
59.4 g
78.0 h
72.6 i
78.8 j
76.4 k
84.5 l
111.7 m
121.4 n
137.0 o
 
0.0 c
25.6 d
23.4 e
37.7 f
59.4 g
79.8 h
70.8 i
80.5 j
74.7 k
82.5 l
106.8 m
123.5 n
139.9 o
 
0.0 c
21.0 d
19.2 e
33.8 f
54.7 g
78.5 h
66.9 i
75.4 j
71.3 k
79.2 l
103.8 m
122.5 n
135.6 o

0.0 c
22.3 d
20.1 e
34.5 f
55.2 g
79.6 h
68.0 i
79.5 j
71.8 k
79.5 l
103.9 m
127.2 n
143.4 o
 
0.0 c
21.3 d
19.0 e
33.7 f
55.3 g
78.7 h
67.0 i
76.4 j
70.9 k
78.9 l
103.9 m
123.7 n
136.7 o
 
0.0 c
20.7 d
18.7 e
33.3 f
54.5 g
78.6 h
66.8 i
75.9 j
70.8 k
78.6 l
103.4 m
123.9 n
136.8 o
   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2
0.0 c
129.2 d
126.8 e
126.8 f
152.7 g
98.9 h
167.9 i
162.0 j
169.9 k
183.6 l
91.3 m
138.2 n
205.1 o

0.0 c
54.6 e
54.6 f
71.3 g
94.7 h
89.0 i
119.5 j
97.2 k
103.0 l
73.5 m
159.5 n
206.5 o

0.0 c
47.4 d
48.4 e
54.6 f
71.3 g
94.7 h
89.0 i
119.5 j
97.2 k
103.0 l
73.5 m
159.6 n
206.5 o

0.0 c
29.7 d
30.5 e
37.2 f
59.4 g
89.0 h
78.5 i
100.9 j
86.2 k
95.5 l
76.4 m
158.6 n
174.7 o

0.0 c
57.5 d
57.1 e
68.4 f
87.7 g
89.9 h
106.0 i
94.3 j
111.6 k
120.1 l
110.5 m
113.5 n
137.2 o

0.0 c
57.4 d
57.6 e
64.3 f
87.7 g
90.6 h
107.2 i
94.1 j
113.0 k
121.0 l
112.2 m
113.4 n
137.4 o

  f
  j
  m

0.0 c
58.3 d
58.8 e
69.8 f
86.1 g
90.9 h
105.9 i
95.8 j
111.2 k
118.8 l
106.4 m
115.5 n
142.6 o

0.0 c
56.8 d
58.0 e
64.1 f
85.4 g
90.3 h
105.9 i
93.5 j
111.5 k
118.5 l
106.3 m
113.7 n
141.0 o

0.0 c
58.6 d
60.9 e
67.1 f
92.5 g
88.5 h
105.6 i
94.5 j
119.1 l
109.5 m
107.2 n
137.0 o
 
0.0 c
49.2 d
51.8 e
57.0 f
77.7 g
91.0 h
101.9 i
90.6 j
107.7 k
114.7 l
105.4 m
120.6 n
145.3 o

0.0 c
55.4 d
56.1 e
62.4 f
85.5 g
90.7 h
108.8 i
96.5 j
114.4 k
121.3 l
113.0 m
115.1 n
146.5 o

0.0 c
50.0 d
52.9 e
58.4 f
82.2 g
89.8 h
103.1 i
90.1 j
106.9 m
112.0 n

NC
NC
NC
NC
NC
NC

0.0 c
49.3 d
52.9 e
65.4 f
89.7 h
102.2 i
90.4 j
106.5 m
112.7 n

0.0 c
97.0 f
82.2 g
89.8 h
112.1 n
 
MP2=FULL
NC
NC
NC

0.0 c
54.9 f
71.6 g
94.8 h
119.5 j
73.8 m
159.4 n

0.0 c
54.9 f
71.6 g
94.8 h
119.5 j
73.8 m
159.4 n

0.0 c
37.4 f
59.7 g
89.0 h
100.9 j
76.5 m
158.3 n

0.0 c
57.9 d
57.7 e
64.7 f
88.4 g
90.0 h
106.0 i
94.2 j
111.8 k
120.2 l
110.6 m
112.6 n
136.6 o

0.0 c
57.7 d
58.2 e
64.9 f
88.5 g
90.7 h
107.1 i
94.0 j
113.1 k
121.1 l
112.2 m
112.4 n
136.6 o

0.0 c
49.7 d
51.1 e
57.3 f
77.8 g
88.7 h
102.6 i
86.6 j
108.7 k
117.1 l
109.9 m
114.5 n
135.7 o

0.0 c
59.2 d
59.7 e
66.2 f
87.2 g
91.0 h
106.4 i
95.6 j
111.9 k
107.2 m
-156.8 n
141.1 o

0.0 c
57.7 d
59.0 e
65.2 f
86.6 g
90.5 h
106.4 i
93.2 j
112.2 k
119.2 l
107.0 m
112.4 n
139.5 o

NC
NC
NC
 
NC
NC
NC

0.0 c
62.6 f
85.9 g
90.7 h
96.2 j
113.0 m
114.6 n

0.0 c
50.1 d
52.8 e
58.7 f
83.5 g
89.9 h
103.4 i
88.3 j
108.6 m
108.8 n

NC
NC

NC

0.0 c
58.7 f
83.5 g
89.9 h
 
MP3        
0.0 c
55.4 d
54.1 e
61.1 f
82.5 g
89.4 h
104.3 i
95.6 j
108.3 k
115.7 l
122.0 m
119.5 n
144.1 o
 
NC
       
NC

NC

NC
       
MP3=FULL        
0.0 c
55.7 d
54.6 e
65.5 f
83.2 g
89.5 h
104.2 i
95.5 j
108.4 k
115.7 l
122.0 m
118.7 n
143.6 o
 
0.0 c
47.8 d
47.9 e
58.5 f
72.8 g
88.3 h
100.9 i
88.4 j
105.5 k
112.9 l
120.5 m
120.6 n
143.1 o
       
NC

NC

NC
       
MP4  
NC
NC
NC
NC
   
NC
NC
NC
NC
     
NC
NC
NC
   
NC

NC

NC

NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
 
NC
     
B2PLYP
NC

NC

NC

NC

0.0 c
45.4 d
42.4 e
55.9 f
77.0 g
89.9 i
92.3 j
93.2 k
144.1 o

NC

NC

NC

NC

NC
 
NC

NC

0.0 c
34.2 d
32.2 e
64.5 g
84.2 h
82.0 i
84.5 j
85.5 k
94.2 l
123.8 n
144.9 o

NC

NC
   
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
Configuration interaction CID  
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC

NC

NC
NC
NC
NC
                   
CISD  
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
 
NC
NC
NC
NC
                   
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD  
0.0 c
48.3 f
62.4 g
90.6 h
119.5 j
84.9 m
163.2 n

0.0 c
48.3 f
62.4 g
90.6 h
119.5 j
84.9 m
163.2 n

0.0 c
30.4 f
49.8 g
85.0 h
101.0 j
88.6 m
163.3 n

0.0 c
88.8 d
87.5 e
55.9 f
75.9 g
87.0 h
94.7 j
113.8 m
122.8 n

0.0 c
50.0 d
49.2 e
55.8 f
75.7 g
87.6 h
99.4 i
94.1 j
110.8 l
115.3 m
122.4 n
147.4 o

0.0 c
43.4 d
43.2 e
49.6 f
66.7 g
85.8 h
95.5 i
87.8 j
112.3 m
123.9 n
146.3 o

0.0 c
57.9 f
75.1 g
87.8 h
96.5 j
109.2 m
124.6 n

0.0 c
50.5 d
50.4 e
56.8 f
98.3 i
94.0 j
108.6 m
150.0 o

NC
NC
NC
 
NC
NC
NC

0.0 c
54.3 f
87.4 h
96.2 j
115.7 m
124.0 n

NC
NC

NC
NC
     
QCISD(T)        
NC
NC
NC
           
NC
NC

NC
NC
 
NC
     
QCISD(T)=FULL        
NC
 
NC
         
NC
 
NC
     
Coupled Cluster CCD  
0.0 c
51.2 f
65.2 g
120.2 j
87.2 m
161.6 n

0.0 c
51.2 f
65.2 g
90.9 h
120.2 j
87.2 m
161.6 n

0.0 c
33.7 f
53.1 g
85.3 h
101.6 j
91.1 m
161.2 n

0.0 c
53.5 d
52.0 e
62.6 f
78.9 g
87.4 h
101.3 i
94.8 j
105.3 k
112.8 l
116.4 m
120.3 n
144.6 o

0.0 c
59.3 f
79.2 g
88.2 h
94.6 j
118.4 m
119.9 n

0.0 c
52.6 f
69.7 g
86.5 h
88.2 j
115.3 m
121.7 n

0.0 c
60.1 f
77.4 g
88.2 h
96.1 j
111.3 m
122.3 n

NC
NC
NC

NC
NC
NC
 
NC
NC
NC

0.0 c
57.0 f
87.9 h
96.3 j
118.0 m
121.8 n

NC

NC
NC
     
CCSD        
NC
NC
NC
NC
           
NC

NC
NC
 
NC
     
CCSD=FULL        
NC
           
NC

NC
 
NC
     
CCSD(T)        
NC
NC
           
NC
NC

NC
NC
 
NC
     
CCSD(T)=FULL        
NC
NC
NC
           
NC

NC
NC
         
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF
0.0 c
44.3 d
39.5 e
47.0 f
69.8 g
88.8 h
114.8 i
103.9 j
113.7 k
125.1 l
133.6 m
151.9 n
183.9 o

0.0 c
59.7 d
54.9 e
62.8 f
82.8 g
89.6 h
125.7 i
99.3 j
124.5 k
136.1 l
143.4 m
120.9 n
162.2 o

0.0 c
38.7 d
35.4 e
42.7 f
63.2 g
85.2 h
93.9 i
104.0 j
95.6 k
105.2 l
101.5 m
158.3 n
184.3 o

0.0 c
46.7 d
43.2 e
50.9 f
68.1 g
85.9 h
97.6 i
97.6 j
99.2 k
108.9 l
103.4 m
133.7 n
164.3 o

0.0 c
33.0 d
30.2 e
37.0 f
58.7 g
84.3 h
89.3 i
103.8 j
91.9 k
101.4 l
99.0 m
163.4 n
183.6 o

0.0 c
33.4 d
30.8 e
37.5 f
59.2 g
84.1 h
89.5 i
104.0 j
92.1 k
101.6 l
98.4 m
163.1 n
183.6 o
   
0.0 c
32.5 d
28.2 e
42.4 f
54.6 g
85.9 h
85.0 i
85.3 j
87.0 k
95.8 l
95.3 m
135.9 n
154.4 o
density functional B1B95
0.0 c
61.8 d
58.0 e
64.2 f
96.9 g
80.7 h
120.0 i
119.3 k
130.9 l
107.1 n
142.5 o

0.0 c
73.6 d
70.6 e
77.0 f
108.4 g
81.0 h
128.0 i
127.5 k
139.4 l
80.8 n
121.4 o
             
B3LYP
0.0 c
38.9 d
34.2 e
40.9 f
72.7 g
80.0 h
99.9 i
96.9 j
99.6 k
111.3 l
135.1 m
132.5 n
168.1 o

0.0 c
49.3 d
44.9 e
51.8 f
82.4 g
81.3 h
106.2 i
92.3 j
106.1 k
118.4 l
143.3 m
110.4 n
150.0 o

0.0 c
32.9 d
29.4 e
35.9 f
64.9 g
78.3 h
81.9 i
98.5 j
83.4 k
94.1 l
112.2 m
142.2 n
171.7 o

0.0 c
39.2 d
35.7 e
42.5 f
69.8 g
79.7 h
82.8 i
92.6 j
84.4 k
95.4 l
113.2 m
123.3 n
153.8 o

0.0 c
28.1 d
26.3 e
32.0 f
63.2 g
75.0 h
78.4 i
96.7 j
81.9 k
92.8 l
109.7 m
142.5 n
166.1 o

0.0 c
27.9 d
26.1 e
31.9 f
63.0 g
75.0 h
78.3 i
96.4 j
81.8 k
92.7 l
109.5 m
142.3 n
165.8 o
   
0.0 c
26.8 d
21.7 e
37.0 f
56.3 g
79.8 h
70.3 i
79.5 j
72.1 k
82.5 l
101.3 m
126.4 n
141.4 o
PBEPBE                
0.0 c
41.2 d
36.5 e
52.1 f
74.3 g
78.4 h
81.7 i
80.6 j
84.0 k
94.2 l
119.5 m
108.3 n
126.3 o
Moller Plesset perturbation MP2
0.0 c
36.9 d
39.7 e
46.4 f
69.8 g
85.8 h
101.1 i
98.8 j
109.4 k
116.7 l
99.5 m
145.9 n
174.4 o

0.0 c
67.7 d
69.4 e
76.1 f
100.2 g
89.2 h
130.9 i
97.0 j
136.6 k
144.5 l
136.4 m
101.8 n
143.0 o

0.0 c
31.3 d
35.9 e
42.0 f
61.7 g
85.5 h
86.1 i
97.9 j
94.5 k
102.0 l
81.9 m
149.7 n
175.4 o

0.0 c
56.7 d
60.4 e
66.6 f
86.5 g
88.3 h
109.0 i
95.9 j
115.6 k
123.4 l
112.0 m
112.6 n
146.2 o

0.0 c
27.9 d
32.3 e
37.6 f
57.6 g
87.4 h
80.9 i
100.0 j
88.7 k
95.7 l
71.3 m
157.8 n
179.9 o

0.0 c
27.8 d
32.5 e
37.7 f
57.7 g
87.1 h
80.8 i
100.1 j
88.7 k
95.7 l
70.8 m
157.7 n
180.1 o
   
0.0 c
50.3 d
53.3 e
65.9 f
82.4 g
89.6 h
103.2 i
89.7 j
109.9 k
115.7 l
107.8 m
111.7 n
140.5 o

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC

0.0 c
57.0 d
57.7 e
71.0 f
2355.7 g
90.3 h
108.7 i
114.5 k
121.7 l
113.1 n
144.0 o

0.0 c
51.1 d
53.4 e
531.6 g
89.7 h
101.8 i
626.2 k
114.7 l
111.0 n
138.9 o
 
0.0 c
51.1 d
53.4 e
531.6 g
89.7 h
101.8 i
626.2 k
114.7 l
111.0 n
138.9 o
MP2FC// B3LYP/6-31G*  
0.0 c
55.6 d
56.1 e
85.6 g
90.8 h
109.1 i
114.8 k
121.8 l
113.7 n
144.6 o
     
MP2FC// MP2FC/6-31G*  
NC
 
0.0 c
47.4 d
51.6 e
78.3 g
89.0 h
106.0 i
114.4 k
119.0 l
116.9 n
149.3 o
 
MP4// HF/6-31G*  
0.0 c
51.5 d
51.0 e
77.8 g
87.2 h
102.7 i
107.2 k
113.8 l
121.6 n
152.7 o
     
Coupled Cluster CCSD// HF/6-31G*  
0.0 c
50.5 d
49.9 e
62.5 f
76.2 g
87.2 h
102.1 i
106.5 k
112.9 l
122.5 n
153.6 o

0.0 c
121.0 n
148.8 o
 
0.0 c
121.0 n
148.8 o
CCSD(T)// HF/6-31G*  
0.0 c
48.1 d
48.2 e
61.2 f
75.8 g
87.3 h
100.4 i
105.4 k
111.8 l
123.4 n
155.5 o

0.0 c
121.1 n
150.2 o
 
0.0 c
121.1 n
150.2 o
CCSD(T)//B3LYP/6-31G(2df,p)    
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.