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

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

Isomers of C5H10O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H10O 96220 3-Pentanone   sketch of 3-Pentanone
b C5H10O 96413 Cyclopentanol   sketch of Cyclopentanol
c C5H10O 107879 2-Pentanone   sketch of 2-Pentanone
d C5H10O 110623 Pentanal   sketch of Pentanal
e C5H10O 142687 2H-Pyran, tetrahydro-   sketch of 2H-Pyran, tetrahydro-
f C5H10O 563804 2-Butanone, 3-methyl-   sketch of 2-Butanone, 3-methyl-
g C5H10O 6921353 Oxetane, 3,3-dimethyl-   sketch of Oxetane, 3,3-dimethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
42.2 b
5.4 c
61.1 e
-0.2 f
122.7 g
G2MP2 0.0 a
40.1 b
4.9 c
59.9 e
-0.8 f
119.4 g
G2 0.0 a
40.7 b
61.0 e
-0.8 f
120.4 g
G3 0.0 a
38.0 b
33.6 d
60.1 e
0.5 f
121.7 g
G3B3 0.0 a
36.2 b
58.2 e
0.8 f
120.0 g
G3MP2 0.0 a
37.4 b
1.7 c
32.6 d
60.5 e
0.6 f
122.4 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 0.0 a
-61.8 b
26.3 d
-88.3 e
5.3 f
1.1 g 		0.0 a
29.9 b
40.2 d
29.0 e
13.1 f
126.3 g 		0.0 a
29.9 b
15.3 c
40.2 d
29.0 e
13.1 f
126.2 g 		0.0 a
35.9 b
37.9 d
53.1 e
9.5 f
147.9 g 		0.0 a
61.4 b
8.2 c
32.6 d
57.3 e
11.0 f
139.5 g 		0.0 a
50.4 b
33.3 d
59.1 e
11.4 f
139.8 g 		0.0 a
45.6 b
31.8 d
58.7 e
8.3 f
137.4 g 		0.0 a
64.7 b
31.2 d
62.0 e
10.7 f
143.2 g 		0.0 a
52.1 b
2.1 c
32.5 d
64.0 e
11.1 f
142.1 g 		0.0 a
54.1 b
8.5 c
33.0 d
61.2 e
11.4 f
140.7 g 		0.0 a
51.7 b
0.6 c
31.6 d
62.0 e
8.7 f
139.1 g 		0.0 a
46.6 b
0.7 c
30.8 d
59.1 e
8.9 f
138.0 g 		0.0 a
56.2 b
11.3 c
32.7 d
65.5 e
13.2 f
145.0 g 		0.0 a
51.7 b
31.4 d
62.3 e
10.2 f
140.4 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
51.7 b
31.4 d
62.3 e
10.2 f
140.4 g
density functional LSDA 0.0 a
-40.9 b
0.5 c
30.9 d
-85.6 e
-0.2 f
3.2 g 		0.0 a
16.4 b
7.8 c
46.1 d
0.1 e
9.5 f
106.3 g 		0.0 a
16.4 b
7.8 c
46.1 d
0.1 e
9.5 f
106.3 g 		0.0 a
19.3 b
4.1 c
43.1 d
18.6 e
6.6 f
116.4 g 		0.0 a
19.3 b
3.8 c
38.4 d
6.8 e
6.7 f
95.2 g 		0.0 a
9.9 b
4.0 c
39.1 d
8.9 e
7.3 f
96.6 g 		0.0 a
2.0 b
2.5 c
37.8 d
12.1 e
3.8 f
95.8 g 		0.0 a
21.2 b
4.0 c
37.0 d
15.1 e
6.1 f
104.7 g 		0.0 a
9.1 b
4.0 c
38.5 d
18.2 e
6.2 f
104.4 g 		0.0 a
7.1 b
4.0 c
38.7 d
6.3 e
6.2 f
93.0 g 		    0.0 a
6.8 b
3.8 c
38.1 d
9.4 e
7.9 f
98.9 g 		0.0 a
4.2 b
3.2 c
37.7 d
14.8 e
5.3 f
100.9 g 		0.0 a
-8.7 b
2.8 c
36.4 d
7.1 e
3.4 f
91.9 g 		  0.0 a
4.2 b
3.2 c
37.7 d
14.8 e
5.3 f
100.9 g
SVWN   0.0 a
16.7 b
7.2 c
45.7 d
0.3 e
12.4 f
106.6 g 		    0.0 a
19.3 b
2.8 c
38.4 d
6.8 e
95.2 g 		  0.0 a
2.0 b
1.6 c
37.9 d
12.3 e
5.5 f
96.0 g 		                   
BLYP 0.0 a
7.8 b
28.7 d
-35.5 e
3.9 f
37.5 g 		0.0 a
67.0 b
5.7 c
38.9 d
49.2 e
14.8 f
133.8 g 		0.0 a
38.9 d 		0.0 a
70.6 b
35.7 d
66.6 e
9.2 f
143.0 g 		0.0 a
75.5 b
1.9 c
62.5 e
9.6 f
133.0 g 		0.0 a
66.2 b
2.1 c
32.8 d
64.0 e
10.2 f
134.2 g 		0.0 a
58.2 b
31.0 d
67.8 e
7.6 f
133.7 g 		0.0 a
31.9 d 		0.0 a
66.9 b
2.5 c
33.1 d
74.3 e
10.4 f
143.2 g 		0.0 a
64.9 b
32.5 d
63.1 e
9.7 f
131.6 g 		    0.0 a
62.8 b
2.0 c
31.7 d
63.7 e
11.4 f
137.0 g 		0.0 a
63.1 b
1.4 c
31.5 d
72.5 e
10.2 f
140.8 g 		0.0 a
45.7 b
62.3 e
6.6 f
129.5 g 		  0.0 a
63.1 b
1.4 c
31.5 d
72.5 e
10.2 f
140.8 g
B1B95 0.0 a
-23.1 b
0.0 c
27.9 d
-54.7 e
3.1 f
19.3 g 		0.0 a
32.2 b
6.5 c
41.6 d
25.2 e
10.5 f
114.4 g 		0.0 a
32.2 b
6.5 c
41.6 d
25.2 e
10.5 f
114.4 g 		0.0 a
38.0 b
3.4 c
38.7 d
47.7 e
9.5 f
129.8 g 		0.0 a
50.5 b
9.2 c
34.4 d
47.3 e
16.0 f
120.8 g 		0.0 a
36.3 b
3.1 c
34.7 d
44.5 e
10.3 f
116.2 g 		0.0 a
29.9 b
2.0 c
33.8 d
46.6 e
7.2 f
115.1 g 		0.0 a
49.1 b
3.7 c
33.5 d
49.4 e
9.7 f
122.4 g 		0.0 a
36.6 b
3.4 c
34.5 d
51.7 e
9.5 f
121.5 g 		0.0 a
35.1 b
3.2 c
44.0 e
10.2 f
114.3 g 		    0.0 a
35.5 b
2.9 c
33.6 d
46.5 e
11.7 f
118.7 g 		0.0 a
30.1 b
2.5 c
26.7 d
46.7 e
8.6 f
116.8 g 		0.0 a
19.7 b
-3.6 c
41.8 e
7.8 f
111.8 g 		  0.0 a
30.1 b
2.5 c
26.7 d
46.7 e
8.6 f
116.8 g
B3LYP 0.0 a
-15.5 b
28.1 d
-53.7 e
3.7 f
24.9 g 		0.0 a
49.8 b
15.8 c
40.2 d
128.3 g 		0.0 a
49.8 b
6.0 c
40.2 d
13.7 f
128.5 g 		0.0 a
53.5 b
37.3 d
56.3 e
8.8 f
139.7 g 		0.0 a
61.6 b
52.3 e
9.7 f
128.3 g 		0.0 a
51.9 b
2.2 c
33.9 d
54.0 e
11.9 f
129.6 g 		0.0 a
41.1 b
28.5 d
52.9 e
2.6 f
124.8 g
NC
NC
NC
NC
NC
NC		 0.0 a
52.8 b
2.6 c
33.8 d
63.1 e
10.2 f
137.1 g 		0.0 a
51.7 b
33.5 d
53.9 e
9.7 f
128.0 g 		0.0 a
47.3 b
60.1 e
6.9 f
131.8 g 		0.0 a
47.9 b
0.5 c
31.7 d
61.3 e
7.4 f
134.0 g 		0.0 a
50.2 b
10.8 c
33.0 d
55.0 e
11.5 f
132.7 g 		0.0 a
49.8 b
1.4 c
32.4 d
61.2 e
134.7 g 		0.0 a
34.9 b
6.4 c
30.8 d
52.8 e
7.0 f
125.9 g 		  0.0 a
49.8 b
1.4 c
32.4 d
61.2 e
134.7 g
B3LYPultrafine         0.0 a
61.7 b
2.0 c
52.3 e
9.9 f
128.2 g 		                       
B3PW91 0.0 a
-22.2 b
2.8 c
27.9 d
-55.2 e
4.4 f
22.4 g 		0.0 a
32.8 b
15.4 c
40.6 d
28.2 e
11.9 f
119.6 g 		0.0 a
32.8 b
15.4 c
40.6 d
28.2 e
11.9 f
119.6 g 		0.0 a
39.1 b
9.7 c
38.3 d
48.5 e
11.1 f
133.4 g 		0.0 a
46.6 b
43.2 e
9.7 f
119.8 g 		0.0 a
36.7 b
10.3 c
34.6 d
45.2 e
11.6 f
120.8 g 		0.0 a
29.8 b
1.0 c
33.2 d
46.4 e
7.1 f
118.9 g 		0.0 a
48.9 b
9.6 c
32.6 d
49.5 e
11.1 f
126.3 g 		0.0 a
37.0 b
2.7 c
34.2 d
52.3 e
10.0 f
125.7 g 		0.0 a
36.1 b
34.2 d
45.0 e
9.9 f
119.1 g 		    0.0 a
36.2 b
11.0 c
33.7 d
47.0 e
11.5 f
123.2 g 		0.0 a
33.3 b
1.5 c
33.0 d
49.7 e
10.3 f
123.1 g 		0.0 a
21.5 b
1.2 c
42.9 e
7.4 f
116.0 g 		  0.0 a
33.3 b
1.5 c
33.0 d
49.7 e
10.3 f
123.1 g
mPW1PW91 0.0 a
-30.8 b
3.0 c
27.9 d
-62.8 e
4.0 f
17.0 g 		0.0 a
25.4 b
35.4 d
21.5 e
13.8 f 		0.0 a
25.2 b
15.9 c
41.2 d
20.9 e
115.6 g 		0.0 a
32.1 b
38.7 d
42.4 e
8.9 f
129.9 g 		0.0 a
40.8 b
37.9 e
10.9 f
116.3 g 		0.0 a
30.7 b
29.4 d
39.8 e
117.3 g 		0.0 a
24.0 b
28.1 d
41.2 e
7.5 f
115.7 g 		0.0 a
43.3 b
27.3 d
43.9 e
10.7 f
122.5 g 		0.0 a
31.4 b
2.9 c
34.5 d
47.1 e
9.6 f
122.0 g 		0.0 a
30.6 b
34.6 d
39.9 e
9.6 f
115.8 g 		    0.0 a
31.1 b
28.3 d
42.0 e
13.0 f
119.8 g 		0.0 a
22.4 b
2.3 c
27.9 d
39.0 e
3.3 f
113.8 g 		0.0 a
16.5 b
38.1 e
7.0 f
113.0 g 		  0.0 a
22.4 b
2.3 c
27.9 d
39.0 e
3.3 f
113.8 g
M06-2X         0.0 a
40.1 b
2.5 c
35.1 d
32.5 e
5.6 f
113.4 g 		                       
PBEPBE 0.0 a
-7.6 b
2.9 c
28.7 d
-46.2 e
3.2 f
28.8 g 		0.0 a
41.7 b
40.2 d
30.1 e
119.0 g 		0.0 a
41.7 b
6.1 c
40.2 d
30.1 e
11.6 f
119.0 g 		0.0 a
49.0 b
2.4 c
37.5 d
51.5 e
8.3 f
132.3 g 		0.0 a
52.5 b
45.1 e
8.6 f
118.4 g 		0.0 a
42.7 b
34.2 d
47.0 e
9.1 f
119.5 g 		0.0 a
34.9 b
32.6 d
49.7 e
5.5 f
118.4 g 		0.0 a
54.2 b
32.6 d
52.1 e
8.6 f
125.9 g 		0.0 a
42.4 b
2.7 c
34.0 d
55.0 e
8.9 f
125.6 g 		0.0 a
40.8 b
2.4 c
33.8 d
45.8 e
8.7 f
116.6 g 		0.0 a
34.8 b
51.2 e
5.4 f
119.4 g 		  0.0 a
40.9 b
33.2 d
47.7 e
10.2 f
121.8 g 		0.0 a
37.3 b
32.7 d
52.0 e
7.6 f
121.8 g 		0.0 a
24.5 b
1.0 c
44.8 e
5.6 f
114.3 g 		  0.0 a
37.3 b
32.7 d
52.0 e
7.6 f
121.8 g
PBEPBEultrafine         0.0 a
52.5 b
45.3 e
8.8 f
118.5 g 		                       
HSEh1PBE         0.0 a
41.1 b
1.7 c
34.4 d
37.1 e
8.9 f
116.4 g 		                       
Moller Plesset perturbation MP2FC 0.0 a
20.9 b
2.3 c
24.9 d
-6.3 e
1.6 f
69.8 g 		0.0 a
57.6 b
37.5 d
55.9 e
7.2 f
139.6 g 		0.0 a
57.6 b
37.5 d
55.9 e
7.2 f
139.6 g 		0.0 a
56.7 b
35.3 d
74.7 e
2.5 f
151.8 g 		0.0 a
45.8 b
8.2 c
32.9 d
49.0 e
122.7 g 		0.0 a
36.1 b
32.5 d
48.3 e
4.3 f
122.5 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
28.1 b
2.4 c
52.2 e
1.6 f
122.1 g 		0.0 a
27.9 b
34.3 d
42.4 e
3.0 f
115.9 g 		  0.0 a
26.1 b
0.9 c
29.1 d
48.8 e
-2.1 f
118.1 g 		0.0 a
36.2 b
2.4 c
30.5 d
54.3 e
4.7 f
128.7 g
NC
NC		      
MP2FU   0.0 a
37.6 d 		0.0 a
37.6 d 		0.0 a
35.4 d 		0.0 a
45.2 b
33.2 d
48.0 e
3.7 f
121.8 g 		0.0 a
32.9 d 		 
NC
NC
NC
NC
NC		 0.0 a
26.9 b
2.4 c
51.3 e
1.4 f
121.2 g 		      0.0 a
30.7 d 		       
MP3         0.0 a
38.3 b
1.7 c
2312.0 d
42.1 e
6.4 f
117.7 g 		                       
B2PLYP         0.0 a
57.6 b
1.9 c
33.4 d
51.9 e
7.7 f
128.6 g 		  0.0 a
40.2 b
0.6 c
32.5 d
54.5 e
4.4 f
127.0 g 		                   
Configuration interaction CID   0.0 a
38.2 d 		    0.0 a
33.4 d 		                       
CISD   0.0 a
38.4 d 		0.0 a
38.4 d 		0.0 a
36.4 d 		0.0 a
33.5 d 		                       
Quadratic configuration interaction QCISD   0.0 a
35.5 d 		    0.0 a
31.8 d 		                       
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
NC
NC
NC
NC
NC
NC		 0.0 a
46.0 b
5.9 c
31.8 d
47.1 e
7.7 f
121.2 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
density functional B1B95 0.0 a
11.9 b
1.9 c
38.5 d
32.2 e
5.3 f
104.6 g 		0.0 a
22.2 b
2.2 c
34.4 d
29.1 e
5.9 f
93.9 g 		       
B3LYP
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
Moller Plesset perturbation MP2FC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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 a
51.0 b
39.9 c
57.6 e
45.9 f
163.5 g 		0.0 a
38.3 b
32.2 c
47.8 e
35.3 f
151.4 g 		    0.0 a
38.3 b
32.2 c
47.8 e
35.3 f
151.4 g
MP2FC// B3LYP/6-31G* 0.0 a
36.0 b
54.5 e
5.1 f
129.7 g 		       
MP2FC// MP2FC/6-31G* 0.0 a
9.3 c 		  0.0 a
16.0 b
4.4 c
44.1 e
114.9 g 		0.0 a
16.3 b
2.1 c
31.2 d
40.3 e
112.8 g 		 
Coupled Cluster CCSD// MP2FC/6-31G*       0.0 a
21.0 b
1.9 c
30.4 d
40.2 e
115.2 g 		 
CCSD(T)// MP2FC/6-31G*       0.0 a
22.8 b
2.1 c
31.1 d
42.2 e
115.4 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.