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

Isomers of C3H4O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4O 107197 2-Propyn-1-ol   sketch of 2-Propyn-1-ol
b C3H4O 9000071 allenol   sketch of allenol
c C3H4O 6004440 Methylketene 0.0 sketch of Methylketene
d CH2CHCHO 107028 Acrolein 2.0 sketch of Acrolein
e C3H4O 5009278 Cyclopropanone 102.0 sketch of Cyclopropanone
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
259.9 d
PM3 90.4 a
81.0 b
0.0 c
313.1 d
221.3 e
PM6 47.1 a
-162.1 b
101.3 d
MNDOd
-19.8 e
composite G1
NC
NC
NC
G2MP2
NC
NC
NC
G2
NC
NC
NC
G3
NC
NC
NC
G3B3 119.4 a
101.6 b
0.0 c
169.9 d
84.3 e
G3MP2 123.8 a
101.0 b
0.0 c
174.6 d
87.4 e
G4 94.5 a
101.2 b
0.0 c
NC
81.9 e
CBS-Q
NC
NC
NC
molecular mechanics MM3
-61.6 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 daug-cc-pVTZ
hartree fock HF
NC
NC
130.4 a
112.0 b
0.0 c
107.9 e

NC
NC

NC
NC
148.6 a
133.0 b
0.0 c
85.9 e

NC
NC
123.6 a
110.2 b
0.0 c
85.0 e

NC
NC

NC
NC

NC
NC
128.7 a
117.1 b
0.0 c
93.8 e
122.3 a
112.8 b
0.0 c
92.1 e

NC
NC

NC
NC

NC
NC

NC

NC
NC
NC
126.0 a
0.0 c
94.4 e
density functional LSDA
142.7 b
0.0 c
44.2 e

127.0 b
0.0 c
80.1 e

127.0 b
0.0 c
80.1 e

98.5 b
0.0 c
62.7 e

114.4 b
0.0 c
59.5 e

104.4 b
0.0 c
59.2 e

93.6 b
0.0 c
56.9 e

121.2 b
0.0 c
70.5 e

105.4 b
0.0 c
68.8 e

107.4 b
0.0 c
63.6 e
   
105.6 b
0.0 c
63.9 e

97.9 b
0.0 c
66.9 e

92.8 b
0.0 c
59.7 e
 
97.9 b
0.0 c
66.9 e
 
BLYP
NC
NC

NC
NC

NC
NC

NC
NC
173.1 a
119.6 b
0.0 c
89.0 e

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC

NC
NC

NC
 
NC
NC
NC
 
B1B95 180.0 a
0.0 c
45.7 e
178.0 a
0.0 c
87.9 e
178.0 a
0.0 c
87.9 e
145.1 a
0.0 c
70.7 e

NC
159.7 a
0.0 c
67.9 e
144.3 a
103.5 b
0.0 c
66.5 e
170.4 a
0.0 c
60.7 e
154.5 a
0.0 c
76.1 e
159.7 a
0.0 c
73.0 e
    162.6 a
0.0 c
73.3 e
145.8 a
0.0 c
74.8 e
141.1 a
0.0 c
68.5 e
140.6 a
0.0 c
73.9 e
145.8 a
0.0 c
12.3 d
74.8 e
 
B3LYP
NC
NC
177.4 a
128.0 b
0.0 c
101.9 e

NC
NC

NC
NC
167.2 a
121.3 b
0.0 c
82.9 e

NC
NC
139.0 a
99.6 b
0.0 c
81.0 e

NC
NC

NC
NC
157.2 a
113.7 b
0.0 c
88.4 e

NC
140.3 a
103.7 b
0.0 c
90.0 e

NC

NC
NC

NC
NC
136.0 a
100.6 b
0.0 c
90.2 e

NC
NC
NC
 
B3LYPultrafine        
NC
               
0.0 c
91.3 e
  136.0 a
100.6 b
0.0 c
90.2 e
   
B3PW91
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
 
mPW1PW91
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
 
M06-2X     150.1 a
113.5 b
0.0 c
85.0 e
  151.2 a
118.2 b
0.0 c
70.2 e
       
NC
     
NC
 
NC
   
PBEPBE
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
 
PBEPBEultrafine        
0.0 c
72.4 e
                         
PBE1PBE         172.7 a
125.8 b
0.0 c
67.2 e
                         
HSEh1PBE   181.0 a
0.0 c
88.2 e
    172.4 a
0.0 c
68.6 e
  145.5 a
0.0 c
66.6 e
            147.8 a
0.0 c
76.0 e
       
TPSSh         177.0 a
127.7 b
0.0 c
72.6 e
  150.4 a
107.4 b
0.0 c
70.4 e
    166.5 a
120.2 b
0.0 c
77.6 e
      152.2 a
110.8 b
0.0 c
79.4 e
       
wB97X-D     176.0 a
131.7 b
0.0 c
89.7 e
  168.1 a
127.6 b
0.0 c
72.7 e
  141.6 a
106.8 b
0.0 c
71.1 e
  151.6 a
117.2 b
0.0 c
81.5 e
    143.6 a
111.4 b
0.0 c
79.3 e
141.6 a
106.8 b
0.0 c
71.1 e
145.5 a
112.6 b
0.0 c
81.3 e
  140.7 a
109.7 b
0.0 c
80.4 e
   
B97D3   191.0 a
131.7 b
0.0 c
104.2 e
    177.9 a
123.6 b
0.0 c
83.3 e
  150.3 a
103.2 b
0.0 c
81.1 e
  161.8 a
113.3 b
0.0 c
90.8 e
  149.4 a
105.8 b
0.0 c
88.2 e
151.8 a
106.6 b
0.0 c
89.8 e
  153.0 a
106.9 b
0.0 c
90.0 e
  146.5 a
103.2 b
0.0 c
88.8 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 daug-cc-pVTZ
Moller Plesset perturbation MP2
NC
NC
148.7 a
147.4 b
0.0 c
114.8 e

NC
NC

NC
NC
145.0 a
135.6 b
0.0 c
76.9 e

NC
NC

  e
153.6 a
145.6 b
0.0 c
85.9 e

NC
NC

NC
NC
 
120.5 b
0.0 c
85.3 e

NC
NC
124.0 a
0.0 c
84.4 e

NC
NC
117.7 a
0.0 c
83.5 e

NC
NC
 
MP2=FULL
NC
NC

NC
NC

NC

NC
145.8 a
136.2 b
0.0 c
77.2 e

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
125.9 a
0.0 c
84.3 e
 
NC

NC
 
MP3        
NC
 
  e
                     
MP3=FULL         138.0 a
114.6 b
0.0 c
-8.0 d
71.7 e
  118.3 a
97.7 b
0.0 c
-14.1 d
71.7 e
                     
MP4        
NC
                         
B2PLYP         159.5 a
128.8 b
0.0 c
82.6 e
 
NC
 
NC

NC
      135.8 a
110.4 b
0.0 c
90.5 e
 
NC
   
B2PLYP=FULL  
NC
   
NC
 
NC
                     
Configuration interaction CID
NC

NC

NC

NC

NC
NC
   
NC

NC
                 
CISD
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD
NC

NC
NC

NC

NC

NC
NC

NC

NC

NC
NC

NC

NC
   
NC

NC
 
NC

NC
 
Coupled Cluster CCD
NC

NC

NC

NC
135.8 a
115.4 b
0.0 c
72.5 e

NC

NC

NC

NC
     
NC
     
NC
 
CCSD        
NC
       
NC
         
NC
   
CCSD=FULL        
NC
       
NC
     
NC
 
NC
   
CCSD(T)        
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF
-89925.6 b
-89942.3 e

-90125.4 b
-90194.2 e

-89973.3 b
-89965.8 e

-90186.3 b
-90223.4 e

NC
NC

NC
NC
    127.5 a
115.5 b
0.0 c
94.8 e
density functional B1B95 142.9 a
99.6 b
0.0 c
51.3 e
174.4 a
127.9 b
0.0 c
0.2 d
49.8 e
             
B3LYP
-92239.5 b
-92267.6 e

-92368.9 b
-92425.8 e

-92285.8 b
-92290.0 e

-92429.0 b
-92457.5 e

NC
NC

NC
NC
    139.9 a
103.0 b
0.0 c
90.7 e
PBEPBE                 151.9 a
104.9 b
0.0 c
78.2 e
Moller Plesset perturbation MP2
-90830.8 b
-90865.9 e

-91510.5 b
-91590.5 e

-90978.4 b
-90991.4 e

-91663.4 b
-91714.1 e

NC

NC
NC
    121.7 a
114.7 b
0.0 c
83.7 e

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* 126.7 a
117.2 b
0.0 c
183.8 d
  128.8 a
117.3 b
0.0 c
184.5 d
  128.8 a
117.3 b
0.0 c
184.5 d
85.3 e
MP2FC// B3LYP/6-31G*
115.9 b
0.0 c
82.9 e
148.0 a
133.0 b
0.0 c
171.6 d
123.7 a
116.2 b
0.0 c
169.2 d
  123.7 a
116.2 b
0.0 c
169.2 d
84.6 e
MP2FC// MP2FC/6-31G*  
NC
121.3 a
114.8 b
0.0 c
169.5 d
84.7 e
119.0 a
0.0 c
161.4 d
121.3 a
114.8 b
0.0 c
169.5 d
84.7 e
MP4// HF/6-31G* 134.7 a
117.1 b
0.0 c

NC
136.3 a
116.5 b
0.0 c
  136.3 a
116.5 b
0.0 c
181.9 d
87.8 e
MP4// B3LYP/6-31G*   158.2 a
133.2 b
0.0 c
132.9 a
116.4 b
0.0 c
  132.9 a
116.4 b
0.0 c
167.4 d
87.4 e
MP4// MP2/6-31G*     130.9 a
115.3 b
0.0 c
  130.9 a
115.3 b
0.0 c
168.0 d
88.0 e
Coupled Cluster CCSD// HF/6-31G*  
NC

NC
 
NC
CCSD(T)// HF/6-31G*    
NC
 
NC
CCSD// B3LYP/6-31G*
104.7 b
0.0 c
80.1 e

NC
     
CCSD(T)// B3LYP/6-31G*
105.0 b
0.0 c
       
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
 
NC
NC
CCSD// MP2FC/6-31G*  
NC

NC
117.4 a
0.0 c
152.4 d
81.0 e

NC
CCSD(T)// MP2FC/6-31G*  
NC

NC
120.7 a
0.0 c
152.8 d
83.1 e

NC
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.