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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 0K enthalpies (kJ mol-1)

Isomers of C4H8O2

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H8O2 123911 1,4-Dioxane   sketch of 1,4-Dioxane
b C4H8O2 141786 Ethyl acetate   sketch of Ethyl acetate
c C4H8O2 497267 1,3-Dioxolane, 2-methyl-   sketch of 1,3-Dioxolane, 2-methyl-
d C4H8O2 505226 1,3-Dioxane   sketch of 1,3-Dioxane
e C4H8O2 922690 Ethene, 1,1-dimethoxy-   sketch of Ethene, 1,1-dimethoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-149.7 b
-39.0 c
-22.4 d
22.0 e
G2MP2 0.0 a
-146.3 b
-38.0 c
-21.7 d
24.2 e
G2 0.0 a
-147.9 b
-38.5 c
-21.9 d
23.1 e
G3 0.0 a
-148.7 b
-39.2 c
-22.6 d
21.1 e
G3B3 0.0 a
-144.1 b
-37.8 c
-22.0 d
24.3 e
G3MP2 0.0 a
-38.7 c
-22.6 d
20.2 e
CBS-Q
NC
NC

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
19.7 b
-37.1 c
-16.7 d
156.9 e
0.0 a
-121.9 b
-36.4 c
-26.9 d
28.9 e
0.0 a
-121.9 b
-36.4 c
-26.9 d
28.9 e
0.0 a
-138.6 b
-32.0 c
-17.5 d
38.8 e
0.0 a
-149.0 b
-37.9 c
-23.3 d
41.3 e
0.0 a
-150.5 b
-38.4 c
-22.9 d
38.9 e
0.0 a
-148.0 b
-36.7 c
-21.3 d
36.9 e
0.0 a
-153.3 b
-38.2 c
-23.8 d
34.5 e
0.0 a
-154.1 b
-38.9 c
-23.2 d
30.9 e
0.0 a
-152.8 b
-39.7 c
-23.6 d
30.1 e
0.0 a
-37.7 c
25.2 e
0.0 a
-148.4 b
-36.6 c
-22.2 d
32.7 e
0.0 a
-155.8 b
-39.2 c
-23.7 d
31.2 e
0.0 a
-152.6 b
-39.0 c
-22.7 d
24.5 e
0.0 a
-143.9 b
-36.1 c
-20.4 d
39.0 e
0.0 a
-150.3 b
-37.9 c
-21.8 d
25.3 e
0.0 a
-39.0 c
24.5 e
density functional LSDA 0.0 a
-30.6 b
-30.1 c
-29.0 d
106.2 e
0.0 a
-99.2 b
-22.0 c
-26.6 d
53.5 e
0.0 a
-99.2 b
-22.0 c
-26.6 d
53.5 e
0.0 a
-111.9 b
-20.8 c
-20.0 d
58.4 e
0.0 a
-101.4 b
-25.0 c
-23.6 d
58.2 e
0.0 a
-103.5 b
-25.7 c
-23.5 d
55.7 e
0.0 a
-104.3 b
-26.3 c
-22.3 d
56.4 e
0.0 a
-111.9 b
-26.0 c
-25.7 d
53.2 e
0.0 a
-114.5 b
-27.3 c
-25.3 d
47.4 e
0.0 a
-100.1 b
-26.2 c
-24.3 d
49.6 e
    0.0 a
-103.7 b
-26.4 c
-25.1 d
51.2 e
0.0 a
-109.1 b
-27.4 c
-24.2 d
43.2 e
0.0 a
-97.4 b
-25.4 c
-22.7 d
57.1 e
  0.0 a
-27.4 c
43.2 e
SVWN   0.0 a
-99.2 b
-22.0 c
-26.6 d
53.6 e
    0.0 a
-101.4 b
-25.0 c
-23.6 d
58.2 e
  0.0 a
-104.3 b
-26.3 c
-22.3 d
56.4 e
        0.0 a
-25.8 c
-24.3 d
49.7 e
         
BLYP 0.0 a
-64.8 b
-34.2 c
-24.0 d
76.3 e
0.0 a
-139.5 b
-28.3 c
-20.8 d
20.4 e

NC
NC
0.0 a
-151.4 b
-27.1 c
-15.3 d
22.6 e
0.0 a
-149.1 b
-30.2 c
-18.8 d
22.0 e
0.0 a
-150.8 b
-30.8 c
-18.7 d
20.1 e
0.0 a
-152.6 b
-31.7 c
-18.2 d
18.6 e

NC
NC
0.0 a
-163.1 b
-33.2 c
-20.4 d
9.9 e
0.0 a
-149.5 b
-31.7 c
-19.6 d
12.9 e
    0.0 a
-150.2 b
-30.7 c
-19.9 d
16.1 e
0.0 a
-160.1 b
-33.5 c
-19.7 d
5.3 e
0.0 a
-30.7 c
21.3 e
  0.0 a
-33.5 c
5.3 e
B1B95 0.0 a
-37.0 b
-36.4 c
-24.3 d
104.0 e
0.0 a
-107.3 b
-30.5 c
-14.9 d
39.6 e
0.0 a
-107.3 b
-30.5 c
-14.9 d
39.6 e
0.0 a
-119.4 b
-28.9 c
-4.3 d
42.6 e
0.0 a
-133.1 b
-34.2 c
-23.0 d
42.3 e
0.0 a
-97.5 b
-34.8 c
-13.7 d
38.3 e
0.0 a
-124.4 b
-34.5 c
-11.7 d
38.0 e
0.0 a
-129.5 b
-34.8 c
-13.9 d
35.0 e
0.0 a
-131.8 b
-36.0 c
-13.5 d
30.6 e
0.0 a
-125.3 b
-36.5 c
-15.0 d
31.1 e
    0.0 a
-128.6 b
-36.0 c
-15.3 d
35.4 e
0.0 a
-137.9 b
-36.8 c
-23.1 d
26.5 e
0.0 a
-128.7 b
-34.2 c
-21.6 d
41.5 e

NC
NC
0.0 a
-36.8 c
26.5 e
B3LYP 0.0 a
-37.7 b
-33.2 c
-21.5 d
100.4 e
0.0 a
-128.0 b
-29.2 c
-22.0 d
29.8 e
0.0 a
-128.0 b
-22.0 d
29.8 e
0.0 a
-140.9 b
-27.6 c
-15.8 d
33.7 e
0.0 a
-140.4 b
-31.5 c
-20.1 d
33.1 e
0.0 a
-142.1 b
-32.1 c
-20.0 d
31.0 e
0.0 a
-142.8 b
-32.1 c
-19.2 d
29.6 e
0.0 a
-150.8 b
-33.0 c
-22.0 d
25.5 e
0.0 a
-152.6 b
-33.9 c
-21.6 d
21.1 e
0.0 a
-141.8 b
-33.0 c
-20.9 d
22.9 e
0.0 a
-32.9 c
17.5 e
0.0 a
-149.4 b
-32.0 c
-20.5 d
22.7 e
0.0 a
-142.7 b
-32.4 c
-21.2 d
0.0 a
-149.8 b
-33.9 c
-20.8 d
16.2 e
0.0 a
-136.8 b
-31.2 c
-19.2 d
0.0 a
-146.5 b
-33.0 c
-19.7 d
18.0 e
0.0 a
-33.9 c
16.2 e
B3LYPultrafine         0.0 a
-140.7 b
-31.7 c
-20.3 d
32.8 e
  0.0 a
-143.1 b
            0.0 a
-150.1 b
  0.0 a
-146.7 b
-33.1 c
-19.8 d
17.7 e
 
B3PW91 0.0 a
-39.9 b
-35.6 c
-22.7 d
108.0 e
0.0 a
-121.9 b
-30.0 c
-24.4 d
42.0 e
0.0 a
-121.9 b
-30.0 c
-24.4 d
42.0 e
0.0 a
-136.1 b
-28.6 c
-17.6 d
44.9 e
0.0 a
-134.7 b
-33.3 c
-22.1 d
43.4 e
0.0 a
-136.5 b
-33.9 c
-22.0 d
40.9 e
0.0 a
-135.4 b
-33.5 c
-20.9 d
40.8 e
0.0 a
-141.8 b
-34.0 c
-23.7 d
38.1 e
0.0 a
-144.0 b
-35.1 c
-23.2 d
33.3 e
0.0 a
-135.9 b
-35.2 c
-22.7 d
33.6 e
    0.0 a
-137.5 b
-34.7 c
-23.1 d
36.9 e
0.0 a
-140.5 b
-35.6 c
-22.3 d
28.8 e
0.0 a
-32.9 c
42.8 e
  0.0 a
-35.6 c
28.8 e
mPW1PW91 0.0 a
-30.4 b
-34.7 c
-22.2 d
116.5 e
0.0 a
-121.0 b
-29.4 c
-30.3 d
47.7 e
0.0 a
-114.9 b
-29.3 c
-24.8 d
48.0 e
0.0 a
-130.1 b
-27.9 c
-17.7 d
50.8 e
0.0 a
-135.1 b
-32.9 c
-27.8 d
48.8 e
0.0 a
-137.0 b
-33.6 c
-27.6 d
46.2 e
0.0 a
-136.0 b
-33.1 c
-26.5 d
45.7 e
0.0 a
-141.9 b
-33.6 c
-29.2 d
43.5 e
0.0 a
-138.9 b
-34.8 c
-23.5 d
38.5 e
0.0 a
-131.2 b
-35.0 c
-23.1 d
38.6 e
    0.0 a
-138.5 b
-28.8 d
42.0 e
0.0 a
-135.5 b
-35.3 c
-22.6 d
33.7 e
0.0 a
-124.9 b
-32.6 c
47.7 e
  0.0 a
-35.3 c
33.7 e
M06-2X    
NC
NC
NC
  0.0 a
-121.8 b
-29.4 c
-22.6 d
42.5 e
                       
PBEPBE 0.0 a
-60.4 b
-35.0 c
-26.1 d
89.9 e
0.0 a
-124.7 b
-27.4 c
-24.0 d
40.3 e
0.0 a
-124.7 b
-27.4 c
-24.0 d
40.2 e
0.0 a
-140.4 b
-26.8 c
-17.8 d
40.6 e
0.0 a
-136.0 b
-30.7 c
-21.4 d
39.3 e
0.0 a
-137.8 b
-31.4 c
-21.3 d
36.9 e
0.0 a
-138.3 b
-32.0 c
-20.5 d
36.4 e
0.0 a
-144.4 b
-32.1 c
-23.2 d
34.0 e
0.0 a
-146.7 b
-33.3 c
-22.8 d
29.1 e
0.0 a
-135.8 b
-32.7 c
-22.1 d
30.5 e
0.0 a
-33.0 c
  0.0 a
-138.0 b
-32.0 c
-22.5 d
0.0 a
-142.5 b
-33.9 c
-21.9 d
25.0 e
0.0 a
-131.3 b
-31.4 c
38.9 e
  0.0 a
-33.9 c
25.0 e
PBEPBEultrafine         0.0 a
-136.5 b
-31.1 c
38.7 e
                       
PBE1PBE         0.0 a
-127.4 b
-32.6 c
-22.8 d
50.9 e
                       
HSEh1PBE   0.0 a
-114.7 b
-28.4 c
-24.7 d
47.3 e
    0.0 a
-128.9 b
-31.8 c
-22.5 d
49.0 e
  0.0 a
-129.9 b
-32.1 c
-21.3 d
45.9 e
            0.0 a
-134.9 b
-34.2 c
-22.7 d
33.3 e
     
TPSSh         0.0 a
-131.6 b
-32.3 c
-21.4 d
39.7 e
  0.0 a
-131.7 b
-32.6 c
-20.2 d
37.5 e
    0.0 a
-34.6 c
-22.0 d
30.4 e
      0.0 a
-136.1 b
-35.0 c
-21.5 d
26.0 e
     
wB97X-D     0.0 a
-123.1 b
-29.3 c
-26.2 d
41.8 e
  0.0 a
-133.4 b
-31.1 c
-23.3 d
46.1 e
  0.0 a
-133.9 b
-30.9 c
-21.6 d
43.9 e
  0.0 a
-143.0 b
-32.8 c
-24.2 d
34.2 e
    0.0 a
-127.3 b
-27.3 c
-24.3 d
47.7 e
0.0 a
-133.9 b
-30.9 c
-21.6 d
43.9 e
0.0 a
-140.8 b
-33.1 c
-23.2 d
29.3 e
  0.0 a
-137.9 b
-32.0 c
-22.1 d
30.9 e
 
B97D3   0.0 a
-134.9 b
-26.2 c
-23.8 d
27.2 e
    0.0 a
-144.8 b
-28.1 c
-21.3 d
27.5 e
      0.0 a
-154.7 b
-30.4 c
-22.3 d
18.0 e
            0.0 a
-148.9 b
-30.1 c
-20.6 d
14.8 e
 
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
Moller Plesset perturbation MP2 0.0 a
-71.7 b
-38.1 c
-19.7 d
100.0 e
0.0 a
-150.4 b
-35.7 c
-26.8 d
26.3 e
0.0 a
-150.4 b
-35.7 c
-26.8 d
26.3 e
0.0 a
-162.5 b
-33.6 c
-18.6 d
37.2 e
0.0 a
-144.4 b
-36.8 c
-24.0 d
50.6 e
0.0 a
-144.1 b
-36.3 c
-24.5 d
48.4 e
  0.0 a
-152.3 b
-39.5 c
-26.7 d
42.1 e
0.0 a
-148.8 b
-38.4 c
-26.6 d
39.9 e
0.0 a
-139.0 b
-37.1 c
-25.8 d
42.0 e
  0.0 a
-143.0 b
-36.9 c
-25.5 d
40.8 e
0.0 a
-151.2 b
-37.1 c
-27.2 d
37.0 e

NC
NC

NC
NC

NC
NC
 
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
-143.8 b
-36.6 c
-24.1 d
50.7 e

NC
NC

NC
NC
0.0 a
-151.7 b
-39.3 c
-26.7 d
42.6 e
0.0 a
-148.2 b
-38.2 c
-26.7 d
40.4 e

NC
NC
   
NC
NC

NC
NC

NC
NC
   
MP3         0.0 a
-129.7 b
-35.1 c
-22.4 d
54.5 e
                       
MP3=FULL         0.0 a
-129.2 b
-35.0 c
-22.4 d
54.5 e
  0.0 a
-124.8 b
-33.1 c
-20.8 d
51.0 e
                   
B2PLYP         0.0 a
-143.2 b
-33.2 c
-21.7 d
39.9 e
                0.0 a
-147.1 b
-34.7 c
-22.5 d
23.1 e
     
B2PLYP=FULLultrafine         0.0 a
-33.7 c
40.3 e
                       
Configuration interaction CID  
NC
NC

NC
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) TZVP 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
0.0 a
-137.9 b
-22.3 d
0.0 a
-132.8 b
-20.3 d

NC
NC
0.0 a
-141.7 b
     
NC
NC
       
Coupled Cluster CCD  
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
       
NC
NC
       
CCSD        
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
-116.0 b
-28.8 c
-13.4 d
62.3 e
0.0 a
-131.6 b
-36.7 c
-21.6 d
60.7 e
0.0 a
-117.5 b
-30.0 c
-13.3 d
58.0 e
0.0 a
-139.3 b
-37.7 c
-21.6 d
49.6 e
0.0 a
-123.4 b
-29.5 c
-13.6 d
48.6 e
0.0 a
-123.6 b
-29.6 c
-13.8 d
48.8 e
density functional B1B95 0.0 a
-28.1 c
60.0 e
0.0 a
-35.5 c
55.2 e
       
B3LYP 0.0 a
-119.6 b
-27.4 c
-15.5 d
52.4 e
0.0 a
-126.8 b
-33.0 c
-21.2 d
46.3 e
0.0 a
-121.0 b
-27.8 c
-14.1 d
49.0 e
0.0 a
-132.6 b
-33.4 c
-20.1 d
39.9 e
0.0 a
-128.7 b
-27.4 c
-15.3 d
39.9 e
0.0 a
-129.7 b
-27.6 c
-15.4 d
39.1 e
Moller Plesset perturbation MP2 0.0 a
-141.7 b
-31.2 c
-17.2 d
54.6 e
0.0 a
-133.0 b
-37.9 c
-24.4 d
64.5 e
0.0 a
-140.9 b
-31.7 c
-16.4 d
50.0 e
0.0 a
-136.4 b
-37.6 c
-23.9 d
56.0 e
0.0 a
-150.8 b
-31.6 c
-17.5 d
38.2 e
0.0 a
-151.1 b
-31.7 c
-17.5 d
38.4 e

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
-43.7 c
380.7 e
0.0 a
-43.7 c
362.7 e
    0.0 a
-43.7 c
362.7 e
MP2FC// B3LYP/6-31G* 0.0 a
-37.2 c
37.5 e
       
MP2FC// MP2FC/6-31G*     0.0 a
-32.4 c
44.8 e
0.0 a
-34.0 c
37.2 e
 
Coupled Cluster CCSD// MP2FC/6-31G*       0.0 a
-32.1 c
40.7 e
 
CCSD(T)// MP2FC/6-31G*       0.0 a
-32.2 c
37.3 e
 
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.