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

Isomers of C3H6O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3COCH3 67641 Acetone 0.0 sketch of Acetone
b CH3CH2CHO 123386 Propanal 31.1 sketch of Propanal
c C3H6O 107186 2-Propen-1-ol 93.5 sketch of 2-Propen-1-ol
d C3H6O 75569 Propylene oxide 123.4 sketch of Propylene oxide
e C3H6O 503300 Oxetane 136.6 sketch of Oxetane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
3.6 b
263.1 c
140.1 d
542.2 e
PM3
76.8 c
315.6 e
PM6 0.0 a
-366.9 b
-330.5 c
-274.7 d
-99.1 e
MNDOd 0.0 a
7.8 b
110.3 d
composite G1 0.0 a
32.0 b
102.7 c
129.6 d
396.7 e
G2MP2 0.0 a
31.5 b
102.5 c
128.0 d
393.5 e
G2 0.0 a
31.7 b
103.0 c
128.8 d
394.7 e
G3 0.0 a
31.2 b
99.6 c
128.6 d
394.9 e
G3B3 0.0 a
30.0 b
96.3 c
127.0 d
374.7 e
G3MP2 0.0 a
30.6 b
129.1 d
G4 0.0 a
30.3 b
97.5 c
126.1 d
372.4 e
CBS-Q 0.0 a
32.7 b
102.8 c
128.8 d
393.7 e
molecular mechanics MM3 0.0 a
27.1 b
198.8 d

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 0.0 a
26.6 b
57.6 d
0.0 a
26.6 b
158.3 d
0.0 a
26.6 b
158.3 d
0.0 a
32.9 b
168.6 d
  0.0 a
28.2 b
141.4 d
  0.0 a
26.4 b
146.8 d
0.0 a
27.3 b
145.6 d
0.0 a
28.3 b
141.0 d
0.0 a
29.6 b
142.4 d
0.0 a
26.8 b
147.6 d
0.0 a
28.5 b
141.7 d
0.0 a
28.4 b
144.3 d
0.0 a
29.2 b
141.2 d
0.0 a
28.5 b
141.7 d
density functional LSDA 0.0 a
29.8 b
47.4 d
0.0 a
28.9 b
134.2 d
0.0 a
28.9 b
134.2 d
0.0 a
33.9 b
133.6 d
0.0 a
29.6 b
101.8 d
0.0 a
30.0 b
102.3 d
0.0 a
32.1 b
104.8 d
0.0 a
28.0 b
111.5 d
0.0 a
29.3 b
110.9 d
0.0 a
29.9 b
100.1 d
  0.0 a
29.0 b
106.9 d
0.0 a
30.8 b
105.0 d
0.0 a
30.6 b
103.3 d
  0.0 a
30.8 b
105.0 d
BLYP 0.0 a
27.4 b
68.6 d
0.0 a
26.4 b
145.8 d
0.0 a
26.4 b
145.8 d
0.0 a
30.8 b
146.5 d
  0.0 a
27.6 b
127.2 d
0.0 a
29.6 b
129.7 d
0.0 a
26.6 b
136.6 d
0.0 a
27.5 b
135.7 d
0.0 a
27.4 b
126.3 d
  0.0 a
26.4 b
131.7 d
0.0 a
28.5 b
131.2 d
0.0 a
27.8 b
127.4 d
  0.0 a
28.5 b
131.2 d
B1B95 0.0 a
27.4 b
54.5 d
0.0 a
27.0 b
135.6 d
0.0 a
27.0 b
135.6 d
0.0 a
31.5 b
138.1 d
0.0 a
33.3 b
115.7 d
0.0 a
27.8 b
110.1 d
0.0 a
29.6 b
112.0 d
0.0 a
26.2 b
117.3 d
0.0 a
27.3 b
116.6 d
0.0 a
28.0 b
108.3 d
  0.0 a
26.8 b
114.7 d
0.0 a
28.7 b
110.7 d
0.0 a
28.2 b
111.1 d
  0.0 a
28.7 b
110.7 d
B3LYP 0.0 a
27.3 b
63.6 d
0.0 a
27.1 b
147.2 d
0.0 a
27.1 b
147.2 d
0.0 a
32.0 b
149.2 d
0.0 a
28.1 b
126.1 d
0.0 a
28.4 b
126.3 d
0.0 a
30.3 b
128.6 d
0.0 a
26.9 b
134.7 d
0.0 a
27.8 b
133.8 d
0.0 a
28.3 b
125.4 d
0.0 a
30.1 b
129.1 d

  b
  d
0.0 a
29.0 b
129.4 d
0.0 a
28.5 b
127.4 d

  b
  d
0.0 a
29.0 b
129.4 d
B3LYPultrafine         0.0 a
28.1 b
126.1 d
                     
B3PW91 0.0 a
27.7 b
59.7 d
0.0 a
27.9 b
141.1 d
0.0 a
27.9 b
141.1 d
0.0 a
32.7 b
142.9 d
0.0 a
28.6 b
116.7 d
0.0 a
29.0 b
116.9 d
0.0 a
30.6 b
118.5 d
0.0 a
26.9 b
123.7 d
0.0 a
28.0 b
122.9 d
0.0 a
28.8 b
115.5 d
  0.0 a
27.7 b
121.0 d
0.0 a
29.3 b
117.9 d
0.0 a
28.8 b
117.4 d
  0.0 a
29.3 b
117.9 d
mPW1PW91 0.0 a
27.6 b
57.3 d
0.0 a
27.7 b
139.6 d
0.0 a
27.6 b
139.5 d
0.0 a
32.6 b
142.1 d
0.0 a
28.5 b
115.1 d
0.0 a
28.9 b
115.3 d
0.0 a
30.6 b
117.2 d
0.0 a
26.9 b
122.0 d
0.0 a
28.0 b
121.3 d
0.0 a
28.8 b
113.9 d
  0.0 a
27.7 b
119.6 d
0.0 a
29.4 b
116.4 d
0.0 a
29.0 b
116.2 d
  0.0 a
29.4 b
116.4 d
PBEPBE 0.0 a
27.8 b
60.9 d
0.0 a
27.0 b
136.5 d
0.0 a
27.0 b
136.6 d
0.0 a
31.6 b
138.5 d
0.0 a
27.9 b
113.6 d
0.0 a
28.2 b
113.8 d
0.0 a
30.2 b
116.2 d
0.0 a
26.7 b
121.5 d
0.0 a
27.8 b
120.9 d
0.0 a
28.2 b
111.9 d
0.0 a
30.2 b
115.4 d
0.0 a
27.2 b
0.0 a
29.0 b
115.6 d
0.0 a
28.5 b
113.9 d

  b
  d
0.0 a
29.0 b
115.6 d
PBEPBEultrafine        
  d
                     
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 0.0 a
24.5 b
106.4 d
0.0 a
24.8 b
160.6 d
0.0 a
24.8 b
160.6 d
0.0 a
30.8 b
160.9 d
  0.0 a
26.0 b
122.9 d
    0.0 a
24.8 b
128.1 d
0.0 a   0.0 a
24.1 b
132.0 d
  0.0 a
26.7 b
124.3 d
  0.0 a
26.8 b
118.6 d
MP2=FULL   0.0 a
24.8 b
160.5 d

NC

NC

  d
0.0 a
26.2 b
122.8 d
0.0 a
29.0 b
123.0 d
0.0 a
26.5 b
130.3 d
0.0 a
24.9 b
127.6 d
    0.0 a
24.3 b
131.9 d
     
NC
MP3         0.0 a
27.4 b
121.9 d
                     
MP4  
NC
    0.0 a
27.1 b
                     
Configuration interaction CID  
NC

NC

NC
0.0 a
27.9 b
126.0 d
   
NC
               
CISD  
NC

NC

NC
0.0 a
27.9 b
127.0 d
   
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   0.0 a
23.2 b
154.6 d

NC

NC
0.0 a 0.0 a
25.1 b
0.0 a
27.8 b
0.0 a
25.9 b
0.0 a
24.1 b
             
Coupled Cluster CCD  
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 0.0 a
33.5 b
158.3 d
0.0 a
27.8 b
134.3 d
0.0 a
32.7 b
157.2 d
0.0 a
27.7 b
139.3 d
0.0 a
35.2 b
166.4 d
0.0 a
35.2 b
166.3 d
density functional B1B95 0.0 a
34.2 b
124.3 d
0.0 a
29.2 b
100.4 d
       
B3LYP 0.0 a
34.7 b
137.9 d
0.0 a
29.9 b
121.4 d
0.0 a
31.7 b
137.4 d
0.0 a
27.8 b
125.3 d
0.0 a
36.7 b
146.9 d
0.0 a
36.6 b
147.0 d
Moller Plesset perturbation MP2 0.0 a
31.2 b
148.7 d
0.0 a
28.3 b
118.3 d
0.0 a
29.3 b
145.2 d
0.0 a
27.4 b
120.2 d
0.0 a
31.7 b
156.5 d
0.0 a
31.8 b
156.3 d

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
29.8 b
120.0 d
0.0 a
25.1 b
133.4 d
0.0 a
27.4 b
119.6 d
0.0 a
18.3 b
116.4 d
0.0 a
27.4 b
119.6 d
MP2FC// B3LYP/6-31G* 0.0 a
118.4 d
0.0 a
23.8 b
131.4 d
0.0 a
26.3 b
117.9 d
0.0 a
26.3 b
124.3 d
0.0 a
26.3 b
117.9 d
MP2FC// MP2FC/6-31G* 0.0 a
-192.7 b
-103.7 d
0.0 a
-197.9 b
-90.1 d
0.0 a
-195.2 b
-104.1 d
0.0 a
-195.2 b
-97.3 d
0.0 a
-195.2 b
-104.1 d
MP4// HF/6-31G* 0.0 a
30.2 b
125.9 d
0.0 a
24.8 b
137.7 d
0.0 a
27.7 b
125.7 d
  0.0 a
27.7 b
125.7 d
MP4// B3LYP/6-31G*   0.0 a
24.1 b
137.1 d
0.0 a
26.7 b
123.8 d
  0.0 a
26.7 b
123.8 d
MP4// MP2/6-31G* 0.0 a
-192.9 b
-97.8 d
  0.0 a
-194.9 b
-98.1 d
  0.0 a
-194.9 b
-98.1 d
Coupled Cluster CCSD// HF/6-31G*   0.0 a
24.3 b
136.3 d
0.0 a
124.5 d
  0.0 a
124.5 d
CCSD(T)// HF/6-31G*   0.0 a
24.6 b
137.4 d
0.0 a
124.5 d
  0.0 a
124.5 d
CCSD// B3LYP/6-31G* 0.0 a
123.2 d
0.0 a
23.0 b
133.9 d
     
CCSD(T)// B3LYP/6-31G* 0.0 a
122.9 d
0.0 a
23.3 b
134.8 d
     
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
122.5 d
  0.0 a
122.5 d
CCSD// MP2FC/6-31G* 0.0 a
-193.4 b
-99.2 d
0.0 a
-198.6 b
0.0 a
-195.7 b
0.0 a
-195.9 b
-94.2 d
0.0 a
-195.7 b
CCSD(T)// MP2FC/6-31G* 0.0 a
-193.1 b
-99.3 d
0.0 a
-198.4 b
0.0 a
-195.6 b
0.0 a
-195.6 b
-93.8 d
0.0 a
-195.6 b
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.