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

Isomers of C3H6O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3COCH3 67641 Acetone 0.0 sketch of Acetone
b C3H6O 75569 Propylene oxide 125.3 sketch of Propylene oxide
c C3H6O 107186 2-Propen-1-ol   sketch of 2-Propen-1-ol
d CH3CH2CHO 123386 Propanal 29.9 sketch of Propanal
e C3H6O 503300 Oxetane 140.0 sketch of Oxetane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
132.3 b
103.6 c
33.1 d
153.4 e
G2MP2 0.0 a
130.6 b
103.4 c
32.6 d
150.2 e
G2 0.0 a
131.3 b
103.9 c
32.8 d
151.4 e
G3 0.0 a
131.3 b
100.5 c
32.3 d
151.4 e
G3B3 0.0 a
129.7 b
97.3 c
31.2 d
148.7 e
G3MP2 0.0 a
131.7 b
31.7 d
G4
NC
NC
CBS-Q 0.0 a
131.4 b
103.7 c
33.8 d
151.6 e

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
60.0 b
133.3 c
27.2 d
16.3 e
0.0 a
160.4 b
101.3 c
27.5 d
135.8 e
0.0 a
160.4 b
101.3 c
27.5 d
135.8 e
0.0 a
171.0 b
93.9 c
33.9 d
161.1 e
0.0 a
144.1 b
126.9 c
28.9 d
149.5 e
0.0 a
144.0 b
114.0 c
29.3 d
150.4 e
0.0 a
145.7 b
103.9 c
30.8 d
152.0 e
0.0 a
149.7 b
124.3 c
27.7 d
154.4 e
0.0 a
148.3 b
107.9 c
28.5 d
154.1 e
0.0 a
143.6 b
115.2 c
29.3 d
151.5 e
0.0 a
145.1 b
30.7 d
0.0 a
146.8 b
102.6 c
29.2 d
152.3 e
0.0 a
150.2 b
112.7 c
28.0 d
156.4 e
0.0 a
144.4 b
104.4 c
29.6 d
153.4 e
0.0 a
147.0 b
101.8 c
29.5 d
151.6 e
0.0 a
143.9 b
101.9 c
30.3 d
152.6 e
0.0 a
144.4 b
29.6 d
density functional LSDA 0.0 a
49.7 b
156.4 c
30.3 d
24.1 e
0.0 a
136.4 b
138.1 c
29.9 d
124.5 e
0.0 a
136.4 b
138.1 c
29.9 d
124.5 e
0.0 a
136.1 b
124.9 c
35.1 d
137.1 e
0.0 a
104.5 b
130.1 c
30.7 d
115.2 e
0.0 a
105.1 b
119.4 c
31.2 d
116.5 e
0.0 a
107.3 b
107.1 c
33.1 d
119.5 e
0.0 a
113.9 b
127.7 c
29.0 d
124.4 e
0.0 a
113.4 b
111.9 c
30.3 d
125.2 e
0.0 a
102.9 b
116.1 c
31.1 d
114.6 e
 
NC
NC
0.0 a
109.4 b
116.4 c
29.9 d
118.6 e
0.0 a
107.5 b
104.0 c
31.7 d
122.4 e
0.0 a
105.8 b
98.4 c
31.5 d
115.1 e

NC
NC
0.0 a
107.5 b
31.7 d
SVWN   0.0 a
136.4 b
138.1 c
29.9 d
124.5 e
    0.0 a
105.1 b
130.6 c
31.3 d
115.7 e

NC
NC
0.0 a
108.2 b
108.0 c
34.0 d
120.4 e

NC
NC

NC
NC

NC
NC
  0.0 a
112.9 b
105.8 c
31.3 d

NC
NC

NC
NC

NC
NC

NC
NC
 
BLYP 0.0 a
71.0 b
150.6 c
28.0 d
51.8 e
0.0 a
147.8 b
133.2 c
27.3 d
142.5 e
0.0 a
147.8 b
133.2 c
27.3 d
142.5 e
0.0 a
148.7 b
119.4 c
31.8 d
157.6 e
0.0 a
129.7 b
128.2 c
28.5 d
146.7 e
0.0 a
129.8 b
118.6 c
28.7 d
147.4 e
0.0 a
132.2 b
104.8 c
30.6 d
150.5 e
0.0 a
139.1 b
126.3 c
27.6 d
156.3 e
0.0 a
138.2 b
111.6 c
28.4 d
156.3 e
0.0 a
128.8 b
115.5 c
28.4 d
146.7 e
 
NC
NC
0.0 a
134.3 b
115.4 c
27.6 d
149.9 e
0.0 a
134.0 b
104.1 c
29.7 d
154.7 e
0.0 a
129.8 b
28.7 d
145.1 e

NC
0.0 a
134.0 b
29.7 d
B1B95 0.0 a
56.9 b
149.1 c
28.0 d
34.2 e
0.0 a
137.9 b
133.5 c
28.4 d
133.5 e
0.0 a
137.9 b
133.5 c
28.4 d
133.5 e
0.0 a
140.6 b
123.3 c
32.5 d
152.5 e
0.0 a
118.5 b
134.5 c
34.4 d
133.5 e
0.0 a
113.0 b
156.4 c
28.8 d
155.4 e
0.0 a
114.6 b
112.7 c
30.6 d
137.3 e
0.0 a
119.8 b
133.2 c
27.1 d
141.2 e
0.0 a
119.1 b
117.4 c
28.0 d
141.5 e
0.0 a
111.0 b
120.0 c
28.8 d
132.5 e
 
NC
NC
0.0 a
117.5 b
120.5 c
27.7 d
136.8 e
0.0 a
113.4 b
104.4 c
29.8 d
131.5 e
0.0 a
113.5 b
99.3 c
29.0 d
126.6 e
0.0 a
112.8 b
100.8 c
31.0 d
130.9 e
0.0 a
113.4 b
29.8 d
B3LYP 0.0 a
66.0 b
146.5 c
27.9 d
40.3 e
0.0 a
149.3 b
127.4 c
27.9 d
138.4 e
0.0 a
149.3 b
127.4 c
27.9 d
138.4 e
0.0 a
151.5 b
114.6 c
33.0 d
154.7 e
0.0 a
128.8 b
128.1 c
29.3 d
141.8 e
0.0 a
128.9 b
116.9 c
29.5 d
142.6 e
0.0 a
131.2 b
104.4 c
31.3 d
145.5 e
0.0 a
137.2 b
124.7 c
27.9 d
150.4 e
0.0 a
136.3 b
109.5 c
28.8 d
150.6 e
0.0 a
128.0 b
114.2 c
29.3 d
142.5 e
0.0 a
131.6 b
31.0 d
0.0 a
135.4 b
102.8 c
29.5 d
150.5 e

NC
NC
NC
NC
0.0 a
132.2 b
102.9 c
30.2 d
149.2 e
0.0 a
129.9 b
96.3 c
29.4 d
141.6 e
0.0 a
131.1 b
98.2 c
31.2 d
147.9 e
0.0 a
132.2 b
30.2 d
B3LYPultrafine  
NC
NC
    0.0 a
128.7 b
128.0 c
29.2 d
141.7 e

NC
NC

NC
NC
NC

NC
NC
     
NC
NC

NC
NC
0.0 a
102.8 c
30.1 d
149.0 e

NC
NC
0.0 a
130.6 b
97.9 c
30.9 d
147.6 e
 
B3PW91 0.0 a
62.1 b
151.6 c
28.4 d
38.1 e
0.0 a
143.2 b
129.2 c
28.8 d
131.8 e
0.0 a
143.2 b
129.2 c
28.8 d
131.8 e
0.0 a
145.4 b
117.1 c
33.7 d
148.0 e
0.0 a
119.6 b
130.1 c
29.9 d
132.8 e
0.0 a
119.7 b
118.7 c
30.2 d
133.8 e
0.0 a
121.2 b
107.6 c
31.6 d
135.2 e
0.0 a
126.3 b
127.1 c
28.0 d
139.3 e
0.0 a
125.4 b
111.3 c
29.0 d
139.5 e
0.0 a
118.1 b
115.8 c
29.8 d
132.6 e
 
NC
NC
0.0 a
123.8 b
116.4 c
29.0 d
136.2 e
0.0 a
120.6 b
105.1 c
30.3 d
137.0 e
0.0 a
119.9 b
29.8 d
131.3 e

NC
NC
NC
0.0 a
120.6 b
30.3 d
mPW1PW91 0.0 a
59.7 b
150.5 c
28.2 d
33.4 e
0.0 a
141.8 b
123.4 c
28.6 d
124.2 e
0.0 a
141.7 b
127.6 c
28.5 d
128.0 e
0.0 a
144.5 b
116.0 c
33.7 d
145.1 e
0.0 a
117.9 b
126.1 c
29.7 d
125.9 e
0.0 a
118.1 b
114.3 c
30.1 d
126.9 e
0.0 a
119.8 b
103.5 c
31.7 d
128.8 e
0.0 a
124.6 b
123.4 c
27.9 d
132.3 e
0.0 a
123.9 b
111.4 c
29.0 d
136.6 e
0.0 a
116.6 b
115.8 c
29.9 d
129.9 e
 
NC
NC
0.0 a
122.3 b
112.2 c
28.8 d
129.4 e
0.0 a
119.2 b
101.6 c
30.6 d
130.5 e
0.0 a
118.7 b
100.9 c
29.9 d
128.9 e

NC
NC
0.0 a
119.2 b
30.6 d
M06-2X
NC
NC

NC
NC
0.0 a
117.9 c
28.2 d
130.9 e

NC
NC
0.0 a
111.7 b
122.2 c
28.2 d
130.9 e

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
 
PBEPBE 0.0 a
63.3 b
157.2 c
28.4 d
45.2 e
0.0 a
138.6 b
137.1 c
27.9 d
132.0 e
0.0 a
138.6 b
137.1 c
27.9 d
131.9 e
0.0 a
140.8 b
124.5 c
32.7 d
148.8 e
0.0 a
116.4 b
133.2 c
29.1 d
133.6 e
0.0 a
116.6 b
122.0 c
29.4 d
134.4 e
0.0 a
118.8 b
109.7 c
31.1 d
137.7 e
0.0 a
124.0 b
130.6 c
27.6 d
141.0 e
0.0 a
123.4 b
115.1 c
28.7 d
141.4 e
0.0 a
114.6 b
118.6 c
29.2 d
132.4 e
0.0 a
118.0 b
31.1 d

NC
NC
0.0 a
119.6 c
28.3 d
136.7 e
0.0 a
118.3 b
107.5 c
30.1 d
138.1 e
0.0 a
116.4 b
101.4 c
29.5 d
132.1 e
0.0 a
117.3 b
102.4 c
31.3 d
137.7 e
0.0 a
118.3 b
30.1 d
PBEPBEultrafine  
NC
NC
    0.0 a
116.3 b
133.1 c
29.1 d
133.6 e

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
PBE1PBE
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
116.0 b
130.9 c
29.7 d
128.5 e

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
HSEh1PBE
NC
NC
0.0 a
142.2 b
129.2 c
28.7 d
129.8 e

NC
NC

NC
NC
0.0 a
117.6 b
130.7 c
29.7 d
130.8 e

NC
NC
0.0 a
120.1 b
108.3 c
32.3 d
134.4 e

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
0.0 a
119.1 b
106.0 c
30.8 d
135.7 e

NC
NC

NC
NC
 
TPSSh  
NC
NC

NC
NC

NC
NC
0.0 a
110.0 b
131.2 c
28.1 d
125.4 e

NC
NC
0.0 a
112.0 b
109.0 c
30.4 d
128.2 e

NC
NC
  0.0 a
108.6 b
28.0 d
 
NC
NC

NC
NC
0.0 a
110.8 b
106.7 c
28.8 d
128.7 e

NC
NC

NC
NC
 
wB97X-D     0.0 a
149.0 b
122.3 c
29.0 d
135.0 e
  0.0 a
121.9 b
127.9 c
28.1 d
131.3 e
  0.0 a
124.0 b
106.0 c
30.1 d
134.1 e
  0.0 a
128.7 b
108.7 c
27.5 d
139.3 e
    0.0 a
124.0 b
103.3 c
27.8 d
131.6 e
0.0 a
124.0 b
106.0 c
30.1 d
134.1 e
0.0 a
123.7 b
103.8 c
28.5 d
136.2 e
  0.0 a
122.8 b
101.3 c
29.2 d
135.2 e
 
B97D3   0.0 a
150.1 b
125.7 c
27.5 d
144.9 e
    0.0 a
127.9 b
129.4 c
28.3 d
147.2 e
      0.0 a
134.3 b
110.4 c
27.9 d
154.2 e
            0.0 a
128.1 b
100.3 c
29.7 d
150.4 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
108.7 b
169.6 c
25.1 d
89.3 e
0.0 a
162.4 b
131.4 c
25.6 d
161.1 e
0.0 a
162.4 b
131.4 c
25.6 d
161.1 e
0.0 a
162.9 b
117.8 c
31.6 d
178.9 e
0.0 a
126.2 b
130.4 c
28.2 d
146.4 e
0.0 a
125.5 b
119.6 c
27.1 d
145.5 e

NC
NC
0.0 a
133.7 b
134.1 c
27.9 d
152.9 e
0.0 a
130.6 b
112.3 c
25.9 d
148.3 e
0.0 a
121.3 b
117.1 c
28.0 d
140.8 e
  0.0 a
128.7 b
104.2 c
26.6 d
148.1 e
0.0 a
134.5 b
118.8 c
25.2 d
152.6 e
0.0 a
121.6 b
102.9 c
28.3 d
141.8 e
0.0 a
126.9 b
99.0 c
28.0 d
143.9 e
0.0 a
120.3 b
98.3 c
29.5 d
140.3 e
0.0 a
121.3 b
28.0 d
MP2=FULL
NC
NC
0.0 a
162.3 b
131.4 c
25.6 d
161.1 e

NC
NC
NC

NC
NC
NC
0.0 a
126.1 b
130.7 c
28.4 d
146.3 e
0.0 a
125.4 b
120.2 c
27.3 d
145.5 e
0.0 a
125.7 b
106.8 c
30.2 d
146.4 e
0.0 a
133.0 b
133.9 c
27.8 d
152.4 e
0.0 a
130.0 b
112.4 c
26.0 d
147.9 e

NC
NC
NC
NC
 
NC
NC
0.0 a
134.4 b
119.2 c
25.4 d
152.9 e
0.0 a
119.1 b
102.4 c
27.9 d
140.9 e

NC
NC

NC
NC
NC
NC
 
MP3         0.0 a
124.4 b
117.5 c
28.4 d
136.7 e
  0.0 a
66.2 c
107.6 e
       
NC
NC

NC
NC

NC
NC
     
MP3=FULL         0.0 a
124.3 b
117.9 c
28.5 d
136.6 e
  0.0 a
96.3 c
136.9 e
       
NC
NC

NC
NC

NC
NC
     
MP4  
NC
NC
    0.0 a
131.6 c
28.2 d
149.8 e
     
NC
NC
   
NC

NC
NC

NC
NC

NC
NC

NC
 
MP4=FULL  
NC
   
NC
                 
NC
NC
   
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
130.3 b
130.1 c
28.8 d
144.9 e

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
NC
NC
 
NC
NC

NC
NC
0.0 a
130.7 b
104.1 c
29.5 d
148.2 e

NC
NC

NC
NC
NC
NC
 
B2PLYP=FULL
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
 
B2PLYP=FULLultrafine         0.0 a
133.2 b
29.1 d
141.4 e

NC
 
NC

NC

NC
 
NC

NC

NC
     
Configuration interaction CID  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
128.6 b
124.3 c
29.0 d
138.8 e
   
NC
NC
NC
                 
CISD  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
129.6 b
125.7 c
29.0 d
140.0 e
   
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   0.0 a
156.5 b
114.9 c
24.0 d
146.7 e

NC
NC
NC

NC
NC
NC
0.0 a
130.4 b
123.2 c
27.5 d
143.8 e
0.0 a
112.9 c
26.2 d
142.0 e
0.0 a
101.1 c
29.0 d
143.1 e
0.0 a
128.3 c
27.2 d
149.6 e
0.0 a
108.6 c
25.2 d
144.6 e

NC
NC
NC
NC
 
NC
NC

NC
NC

NC
NC
NC
NC

NC
NC

NC
 
QCISD(T)        
NC
NC
   
NC
     
NC
NC

NC
NC
 
NC
NC
   
QCISD(T)=FULL        
NC
NC
 
NC
         
NC
NC
       
Coupled Cluster CCD  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
126.2 b
118.2 c
27.6 d
138.6 e

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
 
CCSD        
NC
NC
NC
NC
       
NC
NC
NC
 
NC
NC

NC
NC

NC
NC
NC

NC
NC
   
CCSD=FULL        
NC
NC
NC
NC
       
NC
NC
NC
 
NC
NC

NC
NC

NC
NC
NC
NC

NC
NC
   
CCSD(T)        
NC
NC

NC
         
NC
NC

NC
NC
       
CCSD(T)=FULL        
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
160.6 b
89.2 c
34.3 d
140.8 e
0.0 a
136.9 b
125.0 c
28.7 d
134.1 e
0.0 a
159.8 b
84.2 c
33.8 d
142.8 e
0.0 a
142.0 b
116.3 c
28.7 d
142.9 e
0.0 a
168.8 b
84.5 c
36.2 d
150.1 e
0.0 a
168.7 b
84.8 c
36.3 d
150.1 e
density functional B1B95 0.0 a
126.7 b
35.5 d
0.0 a
103.1 b
30.6 d
       
B3LYP 0.0 a
140.3 b
103.9 c
35.7 d
132.2 e
0.0 a
124.2 b
122.6 c
31.1 d
127.3 e
0.0 a
139.7 b
98.2 c
32.6 d
135.1 e
0.0 a
127.8 b
114.7 c
28.8 d
135.3 e
0.0 a
149.0 b
103.0 c
37.3 d
142.0 e
0.0 a
149.1 b
103.5 c
37.3 d
142.4 e
Moller Plesset perturbation MP2 0.0 a
150.9 b
106.6 c
32.2 d
156.2 e
0.0 a
120.8 b
128.8 c
29.4 d
132.4 e
0.0 a
147.6 b
100.2 c
30.4 d
158.9 e
0.0 a
123.0 b
119.2 c
28.6 d
140.1 e
0.0 a
158.6 b
102.3 c
32.5 d
165.0 e
0.0 a
158.4 b
102.6 c
32.6 d
165.2 e

Single point energy calculations (select basis sets)
6-311+G(3df,2p) 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
122.7 b
30.9 d
0.0 a
136.0 b
26.2 d
0.0 a
122.2 b
28.5 d
0.0 a
119.0 b
19.4 d
  0.0 a
122.2 b
28.5 d
MP2FC// B3LYP/6-31G* 0.0 a
121.1 b
0.0 a
134.1 b
24.9 d
0.0 a
120.6 b
27.5 d
0.0 a
127.0 b
27.5 d
  0.0 a
120.6 b
27.5 d
MP2FC// MP2FC/6-31G* 0.0 a
120.7 b
0.0 a
134.2 b
0.0 a
120.2 b
0.0 a
127.0 b
0.0 a
119.6 b
0.0 a
120.2 b
MP4// HF/6-31G* 0.0 a
128.5 b
31.3 d
0.0 a
140.3 b
25.9 d
0.0 a
128.3 b
28.8 d
    0.0 a
128.3 b
28.8 d
MP4// B3LYP/6-31G*   0.0 a
139.8 b
25.2 d
0.0 a
126.5 b
27.9 d
    0.0 a
126.5 b
27.9 d
MP4// MP2/6-31G* 0.0 a
126.5 b
  0.0 a
126.2 b
    0.0 a
126.2 b
Coupled Cluster CCSD// HF/6-31G*   0.0 a
138.9 b
25.3 d
0.0 a
127.1 b
    0.0 a
127.1 b
CCSD(T)// HF/6-31G*   0.0 a
140.0 b
25.7 d
0.0 a
127.1 b
    0.0 a
127.1 b
CCSD// B3LYP/6-31G* 0.0 a
125.9 b
0.0 a
136.6 b
24.2 d
       
CCSD(T)// B3LYP/6-31G* 0.0 a
125.6 b
0.0 a
137.5 b
24.5 d
       
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
125.1 b
    0.0 a
125.1 b
CCSD// MP2FC/6-31G* 0.0 a
125.2 b
    0.0 a
130.2 b
0.0 a
124.0 b
 
CCSD(T)// MP2FC/6-31G* 0.0 a
125.0 b
    0.0 a
130.5 b
0.0 a
123.9 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.