National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

Isomers of C5H10O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H10O 96173 2-methylbutyraldehyde   sketch of 2-methylbutyraldehyde
b C5H10O 110623 Pentanal   sketch of Pentanal
c C5H10O 563804 2-Butanone, 3-methyl- 0.0 sketch of 2-Butanone, 3-methyl-
d C5H10O 107879 2-Pentanone 3.5 sketch of 2-Pentanone
e C5H10O 96220 3-Pentanone 9.2 sketch of 3-Pentanone
f C5H10O 96413 Cyclopentanol 20.0 sketch of Cyclopentanol
g C5H10O 142687 2H-Pyran, tetrahydro- 38.7 sketch of 2H-Pyran, tetrahydro-
h C5H10O 6921353 Oxetane, 3,3-dimethyl- 114.4 sketch of Oxetane, 3,3-dimethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 358.6 a
346.8 b
0.0 c
-11.7 d
-7.3 e
-57.6 f
-32.5 g
95.0 h
PM3 104.0 a
87.0 d
PM6 48.2 a
50.1 b
0.0 c
-0.6 d
9.8 e
3.2 f
33.9 g
82.8 h
MNDOd
0.0 c
-17.4 d
-14.4 e
-68.5 f
-28.8 g
45.9 h
composite G1 28.2 a
0.0 c
402.8 d
0.3 e
38.5 f
55.2 g
120.2 h
G2MP2 27.7 a
0.0 c
403.0 d
0.9 e
37.0 f
54.6 g
117.4 h
G2 28.2 a
0.0 c
37.7 f
55.8 g
118.3 h
G3 27.6 a
-366.7 b
0.0 c
33.5 f
53.5 g
118.4 h
G3B3 26.6 a
-342.0 b
0.0 c
-371.1 d
-0.6 e
31.4 f
51.1 g
116.3 h
G3MP2
-367.7 b
0.0 c
398.5 d
-0.5 e
32.9 f
53.8 g
119.0 h
G4 27.1 a
31.6 b
0.0 c
-2.1 d
0.2 e
33.3 f
52.3 g
115.9 h
CBS-Q NC
NC
Group additivity gaw
-224.0 g
molecular mechanics MM3
0.0 c
4.1 d
-0.5 e
14.1 f
35.7 g
111.5 h

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
20.4 b
0.0 c
-5.1 e
-71.8 f
-99.9 g
-7.4 h

26.7 b
0.0 c
-12.9 e
13.3 f
10.2 g
110.8 h

26.7 b
0.0 c
2.4 d
-12.9 e
13.3 f
10.2 g
110.8 h

28.0 b
0.0 c
-9.3 e
22.6 f
37.7 g
135.8 h

  d

21.4 b
0.0 c
-11.2 e
35.1 f
41.6 g
125.7 h

  b

20.0 b
0.0 c
-10.4 e
50.1 f
45.3 g
129.9 h

20.9 b
0.0 c
-8.7 d
-10.9 e
37.2 f
46.8 g
128.2 h

21.1 b
0.0 c
-2.8 d
-11.3 e
38.9 f
43.7 g
126.6 h

22.4 b
0.0 c
-7.6 d
-8.4 e
39.2 f
47.3 g
127.8 h

18.9 b
0.0 c
-1.9 d
-13.1 e
39.1 f
46.3 g
129.2 h

20.7 b
0.0 c
-10.1 e
37.6 f
46.0 g
127.5 h

21.2 b
0.0 c
29.3 f
43.7 g
125.9 h

21.4 b
0.0 c
-8.2 d
36.9 f
46.1 g
127.0 h

20.7 b
0.0 c
-10.1 e
37.6 f
46.0 g
127.5 h
density functional LSDA
30.7 b
0.0 c
1.0 d
1.1 e
-45.5 f
-91.8 g
0.7 h

36.2 b
0.0 c
-1.0 d
-9.0 e
3.1 f
-15.1 g
94.0 h

36.2 b
0.0 c
-1.0 d
-9.0 e
3.1 f
-15.1 g
94.0 h

36.0 b
0.0 c
-2.2 d
-6.2 e
8.7 f
6.0 g
106.9 h

31.1 b
0.0 c
-2.6 d
-6.3 e
8.4 f
-6.2 g
85.3 h

31.3 b
0.0 c
-2.9 d
-6.8 e
-1.6 f
-4.7 g
86.1 h

33.5 b
0.0 c
-1.0 d
-3.4 e
-5.9 f
2.1 g
89.0 h

30.5 b
0.0 c
-1.9 d
-5.6 e
11.0 f
2.8 g
95.5 h

31.9 b
0.0 c
-1.8 d
-5.9 e
-1.2 f
5.8 g
95.0 h

31.9 b
0.0 c
-1.9 d
-5.7 e
-3.2 f
-6.2 g
83.6 h
 
29.5 b
0.0 c
-3.8 d
-7.8 e
-5.4 f
-4.8 g
87.7 h

31.9 b
0.0 c
-1.7 d
-5.0 e
-5.1 f
3.3 g
92.5 h

32.5 b
0.0 c
-0.2 d
-3.0 e
-16.1 f
-2.5 g
85.4 h
 
31.9 b
0.0 c
-1.7 d
-5.0 e
-5.1 f
3.3 g
92.5 h
BLYP
24.0 b
0.0 c
-3.7 e
-1.2 f
-46.2 g
30.4 h

23.5 b
0.0 c
-9.0 d
-14.4 e
48.4 f
28.5 g
116.2 h

NC
NC

25.9 b
0.0 c
-8.9 e
57.6 f
51.5 g
131.2 h
 
21.9 b
0.0 c
-8.0 d
-10.0 e
51.9 f
47.5 g
121.0 h

24.8 b
0.0 c
-5.3 e
48.6 f
56.1 g
125.1 h

NC
NC

21.9 b
0.0 c
-7.8 d
-10.1 e
52.4 f
57.6 g
129.9 h

22.1 b
0.0 c
-9.4 e
51.0 f
47.2 g
119.2 h
 
19.7 b
0.0 c
-9.1 d
-11.1 e
47.5 f
46.2 g
122.8 h

  b
  d
  e
  f
  g
  h

0.0 c
-6.2 e
35.2 f
49.6 g
120.0 h
 
  b
  d
  e
  f
  g
  h
B1B95
24.0 b
0.0 c
-3.1 d
-2.9 e
-31.2 f
-64.4 g
13.2 h

30.8 b
0.0 c
-3.5 d
-10.1 e
18.2 f
9.2 g
101.3 h

30.8 b
0.0 c
-3.5 d
-10.1 e
18.1 f
9.2 g
101.3 h

29.1 b
0.0 c
-5.6 d
-9.0 e
25.0 f
32.6 g
118.0 h

18.4 b
0.0 c
-6.2 d
-15.3 e
30.9 f
25.5 g
102.2 h

24.4 b
0.0 c
-6.6 d
-9.8 e
22.4 f
28.5 g
103.4 h

26.4 b
0.0 c
-4.6 d
-6.5 e
19.1 f
33.6 g
105.4 h

23.7 b
0.0 c
-5.5 d
-8.9 e
35.6 f
33.9 g
110.1 h

24.8 b
0.0 c
-5.7 d
-9.1 e
23.3 f
36.4 g
109.4 h

0.0 c
-6.4 d
-9.5 e
21.3 f
28.0 g
101.5 h
 
21.9 b
0.0 c
-8.1 d
-11.3 e
20.3 f
29.2 g
104.6 h

17.9 b
0.0 c
-5.6 d
-8.2 e
17.7 f
32.2 g
105.5 h

0.0 c
-10.6 d
-6.9 e
8.3 f
28.3 g
101.6 h
 
17.9 b
0.0 c
-5.6 d
-8.2 e
17.7 f
32.2 g
105.5 h
B3LYP
23.6 b
0.0 c
-3.5 e
-24.2 f
-64.1 g
17.9 h

NC
NC
NC
NC

26.0 b
0.0 c
-7.5 d
32.5 f
112.1 h

27.9 b
0.0 c
40.8 f
41.5 g
128.3 h

0.0 c
-9.5 e
48.0 f
36.4 g
115.8 h

23.4 b
0.0 c
-7.5 d
38.0 f
37.8 g
116.5 h

25.2 b
0.0 c
-4.0 e
34.6 f
44.1 g
119.1 h

22.5 b
0.0 c
-6.8 d
51.1 f
45.1 g
125.3 h

23.0 b
0.0 c
-7.4 d
-9.9 e
38.6 f
46.7 g
124.0 h

23.2 b
0.0 c
-9.5 e
37.9 f
38.0 g
115.4 h

0.0 c
-6.7 e
36.5 f
47.0 g
122.1 h

20.9 b
0.0 c
-0.7 d
34.7 f
37.4 g
118.3 h

NC
NC
NC
NC
NC
NC

23.3 b
0.0 c
-0.4 d
-6.6 e
24.0 f
39.7 g
116.1 h

  b

NC
NC
NC
NC
NC
NC
B3LYPultrafine        
0.0 c
-7.5 d
-9.6 e
47.9 f
36.3 g
115.6 h
                     
B3PW91
22.9 b
0.0 c
-1.8 d
-4.1 e
-31.5 f
-66.1 g
15.0 h

28.2 b
0.0 c
3.4 d
-11.6 e
17.2 f
10.4 g
105.0 h

28.2 b
0.0 c
3.4 d
-11.6 e
17.2 f
10.4 g
105.0 h

28.7 b
0.0 c
0.6 d
-8.8 e
26.1 f
33.4 g
121.5 h

0.0 c
-9.4 e
32.9 f
27.3 g
107.1 h

24.3 b
0.0 c
0.5 d
-9.5 e
22.9 f
29.2 g
107.9 h

25.6 b
0.0 c
-5.7 d
-6.7 e
18.8 f
33.1 g
108.9 h

22.8 b
0.0 c
0.3 d
-8.8 e
35.7 f
34.1 g
114.1 h

23.6 b
0.0 c
-7.0 d
-9.6 e
23.0 f
36.1 g
112.8 h

23.7 b
0.0 c
-9.6 e
22.2 f
28.9 g
106.3 h
 
21.6 b
0.0 c
-0.5 d
-11.2 e
20.7 f
29.3 g
108.7 h

  b
  d
  e
  f
  g
  h

0.0 c
-5.9 d
-7.1 e
10.1 f
29.3 g
105.7 h
 
  b
  d
  e
  f
  g
  h
mPW1PW91
23.3 b
0.0 c
-1.1 d
-3.7 e
-39.7 f
-73.2 g
10.0 h

23.1 b
0.0 c
-11.5 e
9.9 f
3.8 g

NC
NC
NC
NC
NC
NC

29.4 b
0.0 c
-8.5 e
19.4 f
27.6 g
118.5 h

0.0 c
-8.7 e
27.9 f
22.7 g
104.3 h

  b
  e
  f
  g
  h

21.9 b
0.0 c
-5.3 e
14.4 f
29.4 g
107.0 h

18.0 b
0.0 c
-8.4 e
30.6 f
28.9 g
110.7 h

24.3 b
0.0 c
-6.4 d
-9.2 e
17.8 f
31.3 g
109.6 h

24.4 b
0.0 c
-9.3 e
17.0 f
24.1 g
103.4 h
 
16.5 b
0.0 c
-10.9 e
15.9 f
24.6 g
105.6 h

24.0 b
0.0 c
-0.9 d
-3.0 e
15.2 f
29.6 g
107.7 h

0.0 c
-6.6 e
5.6 f
25.0 g
103.1 h
 
24.0 b
0.0 c
-0.9 d
-3.0 e
15.2 f
29.6 g
107.7 h
PBEPBE
24.9 b
0.0 c
-0.4 d
-2.7 e
-15.7 f
-55.9 g
22.7 h

NC
NC
NC
NC
NC

27.9 b
0.0 c
-5.5 d
-11.2 e
26.1 f
12.5 g
104.4 h

28.6 b
0.0 c
-5.6 d
-8.1 e
36.8 f
37.2 g
121.3 h

0.0 c
-8.3 e
39.9 f
30.4 g
107.0 h

24.5 b
0.0 c
-8.8 e
29.6 f
31.7 g
107.4 h

26.5 b
0.0 c
-5.2 e
25.4 f
38.1 g
109.9 h

23.4 b
0.0 c
-8.2 e
41.5 f
37.4 g
114.5 h

24.5 b
0.0 c
-6.0 d
-8.5 e
29.5 f
39.9 g
113.8 h

24.5 b
0.0 c
-6.1 d
-8.3 e
28.0 f
30.9 g
105.0 h

0.0 c
-5.2 e
25.4 f
39.6 g
111.1 h

22.4 b
0.0 c
-9.8 e
26.6 f
31.4 g
108.7 h

24.4 b
0.0 c
-7.4 e
25.7 f
38.2 g
111.3 h

0.0 c
-4.3 d
-5.3 e
14.9 f
33.0 g
105.6 h
 
24.4 b
0.0 c
-7.4 e
25.7 f
38.2 g
111.3 h
PBEPBEultrafine        
0.0 c
-8.5 e
39.7 f
30.3 g
106.8 h
                     
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
22.7 b
0.0 c
0.6 d
-1.3 e
14.5 f
-14.4 g
65.2 h

29.8 b
0.0 c
-7.0 e
46.9 f
43.0 g
129.5 h

29.8 b
0.0 c
-7.0 e
46.9 f
43.0 g
129.5 h

32.4 b
0.0 c
-2.4 e
50.5 f
66.5 g
146.4 h

  d

27.7 b
0.0 c
-4.0 e
28.0 f
38.0 g
115.1 h

  b
  e
 
0.0 c
1.1 d
-1.5 e
22.6 f
44.6 g
117.4 h

30.8 b
0.0 c
-2.6 e
21.0 f
33.4 g
110.0 h
 
25.3 b
0.0 c
-1.8 d
-4.3 e
27.8 f
43.6 g
121.1 h

NC

NC
 
NC
MP2=FULL
NC

NC
NC

NC
NC

NC
NC

29.1 b
0.0 c
-3.4 e
37.7 f
38.4 g
115.1 h

NC
NC

NC

30.4 b
0.0 c
40.3 f
46.5 g
121.2 h

0.0 c
1.4 d
-1.3 e
21.7 f
43.9 g
116.8 h

NC
 
NC
NC
       
MP3        
2305.2 b
0.0 c
-4.2 d
-6.2 e
28.1 f
29.7 g
108.4 h
                     
MP4  
NC
                           
Configuration interaction CID  
NC
NC

NC

NC

NC
NC
   
NC
               
CISD  
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD
NC

NC
NC

NC

NC

NC
NC

NC
         
NC
       
Coupled Cluster CCD
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
30.0 b
0.0 c
-1.3 d
-406.2 e
8.8 f
29.8 g
118.2 h

23.6 b
0.0 c
-1.7 d
-7.4 e
34.4 f
33.3 g
110.9 h

28.2 b
0.0 c
-0.9 d
-401.7 e
8.2 f
29.8 g
118.1 h

22.4 b
0.0 c
-403.6 e
38.7 f
39.2 g
118.3 h

30.6 b
0.0 c
-407.1 e
12.4 f
33.8 g
126.6 h

30.8 b
0.0 c
-0.4 d
-406.9 e
12.0 f
33.8 g
126.4 h
density functional B1B95
33.3 b
0.0 c
-2.5 d
-4.8 e
3.2 f
21.5 g
97.2 h

28.7 b
0.0 c
-2.8 d
-5.4 e
12.7 f
17.6 g
85.7 h
       
B3LYP
33.0 b
0.0 c
0.5 d
22.8 f
34.0 g
109.2 h

28.2 b
0.0 c
0.4 d
34.7 f
33.5 g
103.9 h

29.2 b
0.0 c
0.7 d
23.5 f
33.5 g
109.4 h

25.3 b
0.0 c
38.1 f
36.9 g
110.0 h

34.7 b
0.0 c
1.5 d
28.6 f
39.4 g
117.3 h

34.1 b
0.0 c
0.9 d
28.6 f
39.4 g
117.1 h
Moller Plesset perturbation MP2
36.3 b
0.0 c
6.5 d
27.5 f
60.3 g
126.6 h

33.4 b
0.0 c
7.1 d
28.4 f
38.6 g
103.1 h

35.8 b
0.0 c
7.6 d
-363.9 e
26.7 f
60.6 g
124.9 h

33.8 b
0.0 c
-372.9 e
23.2 f
42.1 g
107.6 h

37.0 b
0.0 c
-369.7 e
33.2 f
65.3 g
134.4 h

37.4 b
0.0 c
-369.3 e
33.4 f
65.7 g
134.3 h

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 c
391.3 d
-45.7 e
1.3 f
5.6 g
114.9 h

0.0 c
394.2 d
-35.1 e
-0.9 f
6.5 g
113.4 h
 
0.0 c
394.2 d
-35.1 e
-0.9 f
6.5 g
113.4 h
MP2FC// B3LYP/6-31G*
0.0 c
-4.9 e
27.0 f
43.2 g
121.8 h
     
MP2FC// MP2FC/6-31G*
NC
NC
 
0.0 c
386.4 d
1.9 e
13.8 f
39.7 g
113.4 h
 
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.