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

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

Isomers of C5H10

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 39.0 a
0.0 b
16.3 c
24.7 d
34.5 e
30.1 f
54.0 g
G3B3
NC
NC
NC
NC
NC
G3MP2 37.1 a
0.0 b
14.9 c
23.1 d
32.6 e
28.4 f
54.6 g
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 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 		58.7 a
0.0 b
46.5 c
50.3 d
56.9 e
54.2 f
103.5 g 		58.7 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 		47.1 a
0.0 b
31.6 c
38.8 d
43.3 e
39.5 f
69.5 g 		39.0 a
0.0 b
26.8 c
31.8 d
36.9 e
33.7 f
66.6 g 		42.7 a
0.0 b
29.7 c
35.5 d
40.0 e
36.3 f
71.9 g 		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 		37.2 a
0.0 b
25.5 c
30.2 d
35.2 e
32.0 f
69.0 g 		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 174.5 a
0.0 b
139.6 c
156.7 d
159.9 e
157.7 f
136.1 g 		103.2 a
0.0 b
72.6 c
85.6 d
92.9 e
88.2 f
107.0 g 		103.2 a
0.0 b
72.6 c
85.6 d
92.9 e
88.2 f
107.0 g 		82.7 a
0.0 b
46.2 c
63.4 d
69.9 e
64.2 f
81.2 g 		91.1 a
0.0 b
54.6 c
71.5 d
78.4 e
72.6 f
71.6 g 		NC
NC
NC
NC
NC
NC		 83.5 a
0.0 b
50.5 c
65.7 d
72.5 e
67.2 f
66.9 g 		86.8 a
0.0 b
54.7 c
69.4 d
75.8 e
70.1 f
73.5 g 		NC
NC
NC
NC
NC
NC		 NC
NC
NC
NC
NC
NC		     89.3 a
0.0 b
55.1 c
71.4 d
77.4 e
71.5 f
73.0 g 		80.0 a
0.0 b
46.2 c
61.7 d
68.5 e
62.7 f
65.7 g 		87.7 a
0.0 b
54.7 c
69.2 d
77.1 e
71.1 f
69.7 g 		  80.0 a
0.0 b
46.2 c
61.7 d
68.5 e
62.7 f
65.7 g
SVWN   103.2 a
0.0 b
72.6 c
85.6 d
93.0 e
88.3 f
107.0 g 		    91.4 a
0.0 b
54.9 c
71.8 d
78.7 e
72.9 f
71.9 g 		  84.0 a
0.0 b
51.0 c
66.1 d
73.0 e
67.6 f
67.4 g 		                   
BLYP 123.5 a
0.0 b
97.7 c
110.7 d
113.0 e
111.6 f
124.4 g 		49.8 a
0.0 b
30.5 c
39.7 d
43.6 e
41.2 f
95.5 g 		49.8 a
0.0 b
30.4 c
39.7 d
43.6 e
41.2 f
95.5 g 		28.3 a
0.0 b
3.1 c
15.9 d
19.4 e
16.1 f
69.3 g 		35.6 a
0.0 b
10.0 c
22.8 d
26.5 e
23.1 f
60.8 g 		34.7 a
0.0 b
9.8 c
22.6 d
26.0 e
22.3 f
60.4 g 		26.9 a
0.0 b
5.5 c
16.4 d
19.8 e
16.7 f
56.2 g 		30.0 a
0.0 b
8.3 c
19.7 d
22.2 e
18.9 f
62.1 g 		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
0.0 b
124.8 c
138.7 d
141.1 e
139.0 f
125.8 g
0.0 b
59.2 c
67.6 d
73.7 e
70.1 f
98.4 g
0.0 b
59.2 c
67.6 d
73.7 e
70.1 f
98.4 g
0.0 b
31.2 c
44.2 d
48.5 e
45.0 f
72.5 g
0.0 b
40.4 c
53.2 d
57.6 e
53.8 f
62.5 g
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
0.0 b
35.6 c
48.5 d
53.6 e
49.4 f
58.1 g 		   
0.0 b
36.8 c
49.3 d
53.0 e
48.9 f
61.4 g
0.0 b
33.0 c
44.4 d
49.1 e
45.0 f
57.7 g
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 		40.6 a
0.0 b
15.8 c
28.0 d
32.2 e
28.5 f
74.5 g 		48.1 a
0.0 b
23.4 c
35.5 d
39.8 e
36.0 f
65.4 g 		47.1 a
0.0 b
22.9 c
34.9 d
39.0 e
35.0 f
64.6 g 		39.6 a
0.0 b
18.8 c
29.0 d
33.1 e
29.8 f
61.0 g 		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
0.0 b
12.6 c
22.8 d
27.1 e
23.6 f
57.5 g 		35.9 a
0.0 b
15.7 c
25.6 d
29.4 e
26.0 f
62.0 g 		45.5 a
0.0 b
23.6 c
34.7 d
38.4 e
34.2 f
66.5 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		   34.2 a
0.0 b
12.7 c
23.5 d
27.3 e
23.6 f
58.6 g
B3LYPultrafine        
0.0 b
23.4 c
35.5 d
39.8 e
36.0 f
65.5 g 		 
NC
NC		                    
B3PW91 153.9 a
0.0 b
127.0 c
140.8 d
143.2 e
141.1 f
132.9 g 		79.3 a
0.0 b
59.5 c
68.3 d
73.5 e
70.3 f
103.5 g 		79.4 a
0.0 b
59.6 c
68.4 d
73.5 e
70.4 f
103.5 g 		57.4 a
0.0 b
31.5 c
44.6 d
48.3 e
44.5 f
77.4 g 		NC
NC
NC
NC
NC
NC		 63.6 a
0.0 b
38.1 c
51.2 d
54.7 e
50.6 f
66.2 g 		57.9 a
0.0 b
35.2 c
46.6 d
50.3 e
46.8 f
63.4 g 		60.3 a
0.0 b
37.5 c
49.1 d
52.4 e
48.4 f
68.6 g 		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 		    61.9 a
0.0 b
37.9 c
50.4 d
53.5 e
49.3 f
67.6 g 		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 		80.6 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 		64.6 a
0.0 b
43.9 c
56.5 d
60.6 e
56.4 f 		58.4 a
0.0 b
40.6 c
51.5 d
55.7 e
52.1 f
65.0 g 		61.2 a
0.0 b
43.1 c
54.3 d
58.2 e
54.1 f
70.5 g 		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 		    62.3 a
0.0 b
43.0 c
55.3 d
59.0 e
54.6 f
69.3 g 		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         63.6 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		 78.0 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 		  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 		                       
HSEh1PBE         71.5 a
0.0 b
44.9 c
57.8 d
62.4 e
58.2 f
68.2 g 		                       
Moller Plesset perturbation MP2FC 129.0 a
0.0 b
105.1 c
115.6 d
121.0 e
119.0 f
136.3 g 		56.8 a
0.0 b
39.0 c
43.8 d
54.4 e
51.8 f
95.6 g 		56.8 a
0.0 b
39.0 c
43.8 d
54.4 e
51.8 f
95.6 g 		39.4 a
0.0 b
15.5 c
24.2 d
34.3 e
30.7 f
70.8 g 		65.1 a
0.0 b
42.0 c
50.6 d
59.4 e
55.6 f
63.2 g 		65.2 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
36.6 c
42.6 d
52.4 e
49.7 f
57.4 g 		65.5 a
0.0 b
45.3 c
51.9 d
61.1 e
57.6 f
65.7 g 		64.3 a
0.0 b
43.8 c
50.3 d
59.8 e
56.4 f
63.9 g 		70.4 a
0.0 b
45.8 c
54.1 d
64.1 e
60.4 f
64.5 g 		  56.8 a
0.0 b
37.3 c
42.9 d
52.9 e
50.2 f
60.3 g 		64.1 a
0.0 b
42.8 c
50.3 d
59.2 e
55.4 f
67.0 g 		60.9 a
0.0 b
61.7 g 		NC
NC		    
MP2FU   NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 65.8 a
0.0 b
42.5 c
51.1 d
60.1 e
56.3 f
62.9 g 		66.0 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 		66.6 a
0.0 b
46.0 c
62.1 e
58.6 f
65.2 g 		65.4 a
0.0 b
44.6 c
51.1 d
60.8 e
57.4 f
63.3 g 		      NC
NC
NC		        
MP3        
0.0 b
40.1 c
48.4 d
55.7 e
51.2 f
67.2 g 		                       
B2PLYP         54.2 a
0.0 b
30.7 c
41.1 d
47.1 e
43.3 f
66.5 g 		  45.3 a
0.0 b
25.4 c
33.7 d
40.0 e
37.0 f
61.2 g 		                   
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 		                       
Quadratic configuration interaction QCISD   49.8 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		                  
Coupled Cluster CCD         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		                  
Methods with effective core potentials (select basis sets)
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 		61.1 a
0.0 b
41.6 c
49.9 d
55.3 e
51.2 f
74.0 g 		44.6 a
0.0 b
23.1 c
32.6 d
37.8 e
34.7 f
78.8 g 		48.1 a
0.0 b
27.8 c
36.7 d
41.8 e
38.7 f
70.8 g 		43.6 a
0.0 b
18.9 c
29.0 d
35.2 e
32.6 f
77.2 g 		43.7 a
0.0 b
19.0 c
29.1 d
35.2 e
32.7 f
77.2 g
Moller Plesset perturbation MP2FC 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 		42.5 a
0.0 b
21.1 c
25.7 d
39.4 e
35.4 f 		65.2 a
0.0 b
44.8 c
49.6 d
61.6 e
58.6 f
63.0 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*
0.0 b
45.3 c
52.6 d
61.8 e
57.4 f
67.4 g
0.0 b
39.2 c
46.7 d
157.1 e
127.4 f
61.7 g 		   
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*    
0.0 b
40.9 c
45.7 d
57.5 e
53.3 f
65.8 g 		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*
0.0 b
37.6 c
44.3 d
52.7 e
48.1 f
70.8 g 		       
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 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.