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

Isomers of C5H10

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCH2CH2CH3 109671 1-pentene   sketch of 1-pentene
b C5H10 287923 Cyclopentane 0.0 sketch of Cyclopentane
c C5H10 513359 2-Butene, 2-methyl- 31.1 sketch of 2-Butene, 2-methyl-
d C5H10 563462 1-Butene, 2-methyl- 36.3 sketch of 1-Butene, 2-methyl-
e C5H10 627203 2-Pentene, (Z)- 45.8 sketch of 2-Pentene, (Z)-
f C5H10 646048 2-Pentene, (E)- 39.9 sketch of 2-Pentene, (E)-
g C5H10 1630940 Cyclopropane, 1,1-dimethyl- 65.3 sketch of Cyclopropane, 1,1-dimethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 NC
NC
NC
G2MP2 NC
NC
NC
G2 NC
NC
NC
G3 NC
NC
NC
NC
NC
NC
G3B3 NC
NC
NC
NC
NC
NC
G3MP2 NC
NC
NC
NC
NC
NC
CBS-Q 39.1 a
0.0 b
14.6 c
27.3 d
34.2 e
29.7 f
53.7 g

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 175.9 a
0.0 b
153.7 c
164.1 d
168.4 e
165.4 f
148.8 g
59.0 a
0.0 b
46.5 c
50.3 d
56.9 e
54.2 f
103.5 g
59.0 a
0.0 b
46.5 c
50.3 d
56.9 e
54.2 f
103.5 g
39.7 a
0.0 b
22.1 c
30.1 d
34.9 e
31.6 f
81.0 g
49.2 a
0.0 b
33.9 c
40.9 d
45.3 e
41.7 f
72.0 g
NC
NC
NC
NC
NC
NC
39.0 a
0.0 b
26.8 c
31.8 d
36.9 e
33.7 f
66.6 g
NC
NC
NC
NC
NC
NC
38.9 a
0.0 b
25.6 c
31.1 d
36.3 e
32.5 f
67.2 g
44.6 a
0.0 b
28.5 c
35.5 d
40.8 e
36.6 f
67.7 g
34.0 a
0.0 b
21.1 c
26.3 d
31.9 e
28.2 f
63.9 g
37.0 a
0.0 b
25.4 c
30.0 d
35.1 e
31.8 f
68.8 g
NC
NC
NC
NC
NC
NC
40.7 a
0.0 b
26.3 c
33.0 d
37.7 e
33.4 f
68.3 g
34.6 a
0.0 b
21.4 c
27.0 d
32.1 e
28.3 f
64.9 g
40.7 a
0.0 b
29.0 c
33.7 d
39.3 e
35.2 f
70.6 g

0.0 b
20.4 c
25.9 d
31.0 e
27.3 f
64.6 g
34.6 a
0.0 b
21.4 c
27.0 d
32.1 e
28.3 f
64.9 g
density functional LSDA
NC
NC
NC
NC
NC

0.0 b
72.6 c
85.6 d
92.9 e
88.2 f
107.0 g

0.0 b
72.6 c
85.6 d
92.9 e
88.2 f
107.0 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

0.0 b
50.5 c
65.7 d
72.5 e
67.2 f
66.9 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
     
0.0 b
55.1 c
71.4 d
77.4 e
71.5 f
73.0 g

0.0 b
46.2 c
61.7 d
68.5 e
62.7 f
65.7 g

0.0 b
54.7 c
69.2 d
77.1 e
71.1 f
69.7 g
 
NC
NC
NC
NC
NC
BLYP 123.5 a
0.0 b
97.7 c
110.7 d
113.0 e
111.6 f
124.4 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
26.6 a
0.0 b
5.0 c
16.2 d
19.0 e
15.8 f
57.9 g
33.1 a
0.0 b
7.5 c
20.0 d
24.3 e
20.6 f
57.1 g
      33.8 a
0.0 b
11.9 c
23.5 d
26.4 e
22.5 f
62.7 g
22.1 a
0.0 b
0.4 c
11.7 d
14.5 e
11.3 f
54.5 g

0.0 b
11.9 c
21.9 d
26.1 e
22.4 f
59.9 g
  22.1 a
0.0 b
0.4 c
11.7 d
14.5 e
11.3 f
54.5 g
B1B95 150.3 a
0.0 b
124.8 c
138.7 d
141.1 e
139.0 f
125.8 g
80.2 a
0.0 b
59.2 c
67.6 d
73.7 e
70.1 f
98.4 g
80.2 a
0.0 b
59.2 c
67.6 d
73.7 e
70.1 f
98.4 g
62.5 a
0.0 b
31.2 c
44.2 d
48.5 e
45.0 f
72.5 g
67.7 a
0.0 b
40.4 c
53.2 d
57.6 e
53.8 f
62.5 g
102.2 a
0.0 b
37.1 c
50.0 d
54.2 e
50.3 f
60.1 g
57.6 a
0.0 b
33.8 c
45.3 d
49.6 e
46.1 f
57.0 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
64.7 a
0.0 b
35.6 c
48.5 d
53.6 e
49.4 f
58.1 g
      63.5 a
0.0 b
36.8 c
49.3 d
53.0 e
48.9 f
61.4 g
59.0 a
0.0 b
33.0 c
44.4 d
49.1 e
45.0 f
57.7 g

NC
NC
NC
NC
NC
NC
NC

0.0 b
33.0 c
44.4 d
49.1 e
45.0 f
57.7 g
B3LYP 142.3 a
0.0 b
116.2 c
129.2 d
132.1 e
130.1 f
132.0 g
61.4 a
0.0 b
42.4 c
50.8 d
55.8 e
53.0 f
99.9 g
61.4 a
0.0 b
42.4 c
50.8 d
55.8 e
53.0 f
99.9 g
NC
NC
NC
NC
NC
NC
48.1 a
0.0 b
23.4 c
35.5 d
39.8 e
36.0 f
65.4 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
42.2 a
0.0 b
21.0 c
31.7 d
35.1 e
31.4 f
66.3 g
38.7 a
0.0 b
17.4 c
27.8 d
31.7 e
28.1 f
61.9 g
NC
NC
NC
NC
NC
NC

0.0 b
12.6 c
22.8 d
27.1 e
23.6 f
57.5 g
35.5 a
0.0 b
15.3 c
25.2 d
28.9 e
25.6 f
61.6 g
NC
NC
NC
NC
NC
NC
45.3 a
0.0 b
23.4 c
34.6 d
38.2 e
34.0 f
66.3 g
34.2 a
0.0 b
12.7 c
23.5 d
27.3 e
23.6 f
58.6 g
NC
NC
NC
NC
NC
NC
33.5 a
0.0 b
12.3 c
22.8 d
26.7 e
23.2 f
58.3 g
34.2 a
0.0 b
12.7 c
23.5 d
27.3 e
23.6 f
58.6 g
B3LYPultrafine         49.5 a
0.0 b
23.4 c
35.5 d
39.8 e
36.0 f
65.5 g
                 
NC
NC
NC
  33.5 a
0.0 b
12.3 c
22.8 d
26.8 e
23.3 f
58.4 g
 
B3PW91 153.9 a
0.0 b
127.0 c
140.8 d
143.2 e
141.1 f
132.9 g
79.1 a
0.0 b
59.5 c
68.3 d
73.5 e
70.3 f
103.5 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
56.5 a
0.0 b
33.2 c
44.8 d
48.4 e
44.6 f
63.7 g
62.1 a
0.0 b
35.8 c
48.9 d
53.1 e
48.9 f
64.1 g
      NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

0.0 b
38.3 c
49.4 d
53.9 e
49.5 f
66.4 g
  NC
NC
NC
NC
NC
NC
mPW1PW91 161.0 a
0.0 b
133.8 c
147.5 d
150.4 e
148.1 f
135.6 g
79.8 a
0.0 b
65.5 c
73.8 d
79.7 e
76.5 f
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
66.0 a
0.0 b
45.1 c
57.7 d
61.9 e
57.9 f
NC
NC
NC
NC
NC
58.4 a
0.0 b
40.6 c
51.5 d
55.7 e
52.1 f
65.0 g
NC
NC
NC
NC
NC
NC
61.9 a
0.0 b
38.5 c
49.8 d
54.1 e
50.1 f
65.4 g
67.5 a
0.0 b
41.2 c
54.0 d
58.8 e
54.4 f
66.0 g
      NC
NC
NC
NC
NC
NC
58.9 a
0.0 b
39.6 c
46.9 d
51.0 e
46.9 f
63.5 g

0.0 b
43.4 c
54.2 d
59.2 e
54.8 f
68.3 g
  58.9 a
0.0 b
39.6 c
46.9 d
51.0 e
46.9 f
63.5 g
M06-2X     76.2 a
0.0 b
58.4 c
64.3 d
74.1 e
69.5 f
99.0 g
  62.3 a
0.0 b
38.3 c
47.7 d
56.8 e
51.1 f
57.5 g
                         
PBEPBE 144.5 a
0.0 b
115.7 c
130.3 d
132.8 e
130.9 f
126.7 g
NC
NC
NC
NC
NC
NC
77.1 a
0.0 b
55.8 c
65.7 d
71.0 e
67.9 f
100.9 g
54.0 a
0.0 b
25.8 c
39.9 d
43.9 e
40.1 f
73.3 g
61.7 a
0.0 b
33.2 c
47.4 d
51.5 e
47.5 f
63.6 g
60.5 a
0.0 b
32.3 c
46.6 d
50.4 e
46.3 f
62.6 g
53.9 a
0.0 b
29.1 c
41.5 d
45.5 e
41.9 f
59.0 g
57.4 a
0.0 b
32.4 c
45.1 d
48.5 e
44.6 f
65.0 g
54.0 a
0.0 b
28.5 c
41.2 d
45.0 e
41.1 f
60.5 g
NC
NC
NC
NC
NC
NC

0.0 b
24.6 c
37.3 d
41.5 e
37.7 f
56.4 g
  50.7 a
0.0 b
24.8 c
37.9 d
41.7 e
37.9 f
57.7 g
59.6 a
0.0 b
33.4 c
47.0 d
50.3 e
46.0 f
64.6 g
NC
NC
NC
NC
NC
NC

0.0 b
33.6 c
45.6 d
46.0 f
62.4 g
  NC
NC
NC
NC
NC
NC
PBEPBEultrafine        
0.0 b
33.5 c
47.6 d
51.7 e
47.8 f
63.9 g
                         
PBE1PBE         NC
NC
NC
NC
NC
NC
                         
HSEh1PBE   84.5 a
0.0 b
64.7 c
73.4 d
79.6 e
76.2 f
104.4 g
    NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
              59.0 a
0.0 b
34.3 c
46.2 d
50.8 e
46.6 f
61.3 g
     
TPSSh         NC
NC
NC
NC
NC
NC
  52.9 a
0.0 b
31.4 c
42.0 d
45.7 e
42.5 f
58.9 g
    NC
NC
NC
NC
NC
NC
        NC
NC
NC
NC
NC
NC
     
wB97X-D     NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  55.2 a
0.0 b
33.8 c
43.3 d
50.5 e
45.5 f
63.5 g
 
B97D3   58.2 a
0.0 b
39.8 c
46.9 d
54.0 e
51.6 f
98.6 g
    NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
      NC
NC
NC
NC
NC
NC
  33.4 a
0.0 b
9.2 c
19.5 d
25.6 e
22.1 f
53.8 g
 
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 129.0 a
0.0 b
105.1 c
115.6 d
121.0 e
119.0 f
136.3 g
56.0 a
0.0 b
39.0 c
43.8 d
54.4 e
51.8 f
95.6 g
56.0 a
0.0 b
39.0 c
43.8 d
54.4 e
51.8 f
95.6 g
NC
NC
NC
NC
NC
NC
64.6 a
0.0 b
42.0 c
50.6 d
59.4 e
55.6 f
63.2 g
64.7 a
0.0 b
42.8 c
50.9 d
59.9 e
56.1 f
63.4 g
56.3 a
0.0 b
64.8 a
0.0 b
45.2 c
51.9 d
61.1 e
57.6 f
65.7 g
63.4 a
0.0 b
43.8 c
50.3 d
59.8 e
56.4 f
63.9 g
69.1 a
0.0 b
45.8 c
54.1 d
64.1 e
60.4 f
64.5 g
  56.7 a
0.0 b
37.2 c
42.7 d
52.7 e
50.0 f
60.2 g
61.3 a
0.0 b
39.1 c
46.6 d
56.1 e
52.5 f
61.9 g
63.5 a
0.0 b
42.8 c
50.3 d
59.2 e
55.4 f
67.0 g
60.5 a
0.0 b
55.2 e
61.8 g
NC
NC
NC
NC
NC
 
MP2=FULL 129.2 a
0.0 b
NC
NC
NC
NC
NC
NC
NC
NC
NC
65.3 a
0.0 b
42.5 c
51.1 d
60.1 e
56.3 f
62.9 g
65.4 a
0.0 b
43.2 c
51.4 d
60.6 e
56.8 f
63.0 g
57.1 a
0.0 b
37.1 c
43.0 d
53.1 e
50.4 f
57.0 g
65.8 a
0.0 b
46.0 c
62.1 e
58.6 f
65.2 g
64.5 a
0.0 b
44.6 c
51.1 d
60.8 e
57.4 f
63.3 g
        NC
NC
NC
NC
NC
NC
     
MP3         60.6 a
0.0 b
40.1 c
48.4 d
55.7 e
51.2 f
67.2 g
                         
MP3=FULL         60.9 a
0.0 b
40.5 c
48.8 d
56.3 e
51.8 f
66.9 g
 
0.0 b
35.7 c
41.3 d
49.9 e
46.3 f
61.9 g
                     
B2PLYP         54.2 a
0.0 b
30.7 c
41.1 d
47.1 e
43.3 f
66.5 g
                 
0.0 b
21.7 c
30.9 d
37.0 e
33.4 f
61.1 g
     
B2PLYP=FULLultrafine        
NC
NC
NC
NC
                         
Configuration interaction CID   NC
NC
    63.0 a
0.0 b
43.5 c
51.7 d
58.3 e
54.1 f
68.9 g
                         
CISD   NC
NC
    62.2 a
0.0 b
42.8 c
51.0 d
57.6 e
53.5 f
69.0 g
                         
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   49.5 a
0.0 b
35.2 c
39.1 d
48.6 e
45.8 f
98.6 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
        NC
NC
       
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
58.0 a
0.0 b
38.8 c
46.7 d
53.8 e
49.6 f
67.4 g
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 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         52.0 a
0.0 b
38.3 c
43.4 d
49.1 e
45.2 f
88.6 g
62.5 a
0.0 b
51.6 c
55.6 d
61.1 e
56.7 f
80.8 g
45.3 a
0.0 b
29.9 c
35.9 d
41.6 e
38.7 f
85.7 g
47.9 a
0.0 b
35.5 c
40.3 d
45.6 e
42.6 f
76.0 g
41.6 a
0.0 b
25.3 c
31.3 d
37.2 e
34.7 f
86.4 g
42.3 a
0.0 b
25.8 c
31.8 d
37.8 e
35.3 f
86.6 g
density functional B1B95         75.6 a
0.0 b
51.5 c
63.3 d
67.4 e
63.1 f
78.5 g
84.8 a
0.0 b
61.8 c
72.6 d
77.3 e
72.7 f
70.3 g
       
B3LYP         53.3 a
0.0 b
33.1 c
41.9 d
47.0 e
43.2 f
81.5 g
-89531.4 a
-89550.9 c
-89542.6 d
-89537.2 e
-89541.3 f
-89518.5 g
44.6 a
0.0 b
23.1 c
32.6 d
37.8 e
34.7 f
78.8 g
-89593.6 a
-89613.9 c
-89604.9 d
-89599.8 e
-89603.0 f
-89570.9 g
43.6 a
0.0 b
18.9 c
29.0 d
35.2 e
32.6 f
77.2 g
NC
NC
NC
NC
NC
NC
Moller Plesset perturbation MP2         51.5 a
0.0 b
30.5 c
35.8 d
48.6 e
43.9 f
74.5 g
78.6 a
0.0 b
58.6 c
64.1 d
75.5 e
70.5 f
69.5 g
-87885.8 a
-87907.0 c
-87902.4 d
-87888.7 e
-87892.7 f
-88654.8 a
-88674.6 c
-88669.8 d
-88657.8 e
-88660.9 f
-88656.4 g
40.1 a
0.0 b
19.7 c
23.9 d
36.2 e
34.3 f
72.2 g
40.3 a
0.0 b
19.7 c
23.8 d
36.3 e
34.4 f
72.1 g

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
   
0.0 b
39.2 c
46.7 d
157.1 e
127.4 f
61.7 g
MP2FC// B3LYP/6-31G*
0.0 b
43.9 c
51.2 d
59.9 e
55.5 f
66.8 g
       
MP2FC// MP2FC/6-31G*    
NC
NC
NC
NC
NC
59.7 a
0.0 b
37.6 c
44.7 d
54.4 e
51.0 f
63.0 g
 
MP4// HF/6-31G*
0.0 b
40.3 c
47.0 d
54.9 e
50.3 f
71.3 g
       
Coupled Cluster CCSD// HF/6-31G*
0.0 b
39.4 c
45.8 d
53.6 e
48.9 f
71.3 g
       
CCSD(T)// HF/6-31G*
NC
NC
NC
NC
NC
       
CCSD// MP2FC/6-31G*       51.9 a
0.0 b
34.1 c
40.3 d
48.4 e
44.6 f
68.0 g
 
CCSD(T)// MP2FC/6-31G*       50.6 a
0.0 b
31.6 c
38.0 d
46.7 e
43.0 f
67.2 g
 
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.