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

Isomers of C4H8O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H8O2 107926 Butanoic acid 0.0 sketch of Butanoic acid
b C4H8O2 141786 Ethyl acetate 30.5 sketch of Ethyl acetate
c C4H8O2 497267 1,3-Dioxolane, 2-methyl- 125.7 sketch of 1,3-Dioxolane, 2-methyl-
d C4H8O2 505226 1,3-Dioxane 137.5 sketch of 1,3-Dioxane
e C4H8O2 123911 1,4-Dioxane 160.6 sketch of 1,4-Dioxane
f C4H8O2 922690 Ethene, 1,1-dimethoxy- 195.2 sketch of Ethene, 1,1-dimethoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
-431.2 b
-724.7 c
-712.1 e
-594.9 f
PM3
-418.5 b
-683.1 c
-676.0 d
-656.6 e
-593.6 f
PM6
-439.4 b
MNDOd
-407.3 c
-373.7 e
-278.4 f
composite G1 0.0 a
17.3 b
124.4 c
138.9 d
161.4 e
188.2 f
G2MP2 0.0 a
19.9 b
124.6 c
138.8 d
160.5 e
189.5 f
G2 0.0 a
20.1 b
125.9 c
140.4 d
162.4 e
190.2 f
G3 0.0 a
20.7 b
126.6 c
141.0 d
163.8 e
189.7 f
G3B3 0.0 a
21.0 b
123.7 c
90.1 d
159.5 e
188.6 f
G3MP2
NC
NC
NC
NC
G4 0.0 a
21.2 b
123.1 c
137.4 d
158.8 e
189.1 f
CBS-Q 0.0 a
21.0 b
93.3 d
molecular mechanics MM3
-353.7 c
-320.0 e
-241.6 f

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 0.0 a
-75.4 c
-57.3 d
-40.5 e
121.5 f
0.0 a
88.2 c
95.7 d
122.7 e
156.4 f
0.0 a
88.2 c
95.7 d
122.7 e
156.4 f
0.0 a
117.8 c
130.4 d
147.9 e
191.7 f
0.0 a
113.8 c
126.2 d
149.6 e
195.7 f
0.0 a
126.1 c
139.5 d
162.5 e
206.1 f
0.0 a
126.6 c
139.8 d
161.2 e
202.9 f
0.0 a
119.7 c
132.0 d
155.9 e
195.0 f
0.0 a
131.3 c
144.9 d
168.2 e
203.8 f
0.0 a
125.1 c
139.0 d
162.7 e
197.5 f

NC
NC
NC
0.0 a
127.3 c
139.8 d
162.1 e
198.5 f
0.0 a
132.4 c
145.9 d
169.7 e
205.6 f
0.0 a
127.0 c
141.0 d
163.9 e
193.1 f

NC
0.0 a
127.4 c
140.9 d
161.5 e
205.2 f
0.0 a
125.9 c
139.8 d
161.7 e
191.7 f

NC
NC
NC
0.0 a
126.1 c
140.0 d
161.9 e
191.7 f
density functional LSDA 0.0 a
-25.8 c
-27.1 d
113.5 f
0.0 a
83.7 c
77.0 d
162.1 f
0.0 a
83.7 c
77.0 d
162.1 f
0.0 a
101.3 c
99.8 d
183.1 f
0.0 a
80.5 c
79.7 d
166.4 f
0.0 a
92.0 c
91.9 d
176.0 f

  c
  d
  f
0.0 a
96.6 c
94.5 d
178.3 f
0.0 a
109.0 c
108.6 d
186.4 f
0.0 a
87.7 c
87.2 d
166.0 f
  0.0 a 0.0 a
97.1 c
96.0 d
177.4 f
0.0 a
101.9 c
102.6 d
175.0 f
  0.0 a
96.5 c
96.7 d
181.4 f
0.0 a
NC
NC
 
BLYP 0.0 a
-3.2 c
4.7 d
28.9 e
110.6 f
0.0 a
102.1 c
107.3 d
128.4 e
153.6 f
0.0 a
107.3 d
0.0 a
122.0 c
131.7 d
147.2 e
174.8 f
0.0 a
113.5 c
122.7 d
141.7 e
168.7 f
0.0 a
124.1 c
134.0 d
152.9 e
177.9 f
0.0 a
131.8 c
142.9 d
161.3 e
184.8 f
0.0 a
139.1 d
0.0 a
140.8 c
151.4 d
172.1 e
186.8 f
0.0 a
122.6 c
132.1 d
152.0 e
169.7 f
  0.0 a 0.0 a
129.0 c
137.5 d
157.7 e
178.7 f
0.0 a
137.2 c
148.6 d
168.6 e
178.7 f
  0.0 a
132.8 c
161.3 e
187.4 f
0.0 a
NC
NC
NC
 
B1B95 0.0 a
-21.5 c
-11.8 d
12.7 e
121.3 f
0.0 a
79.7 c
93.2 d
108.5 e
152.4 f
0.0 a
79.7 c
93.2 d
108.5 e
152.4 f
0.0 a
100.1 c
122.5 d
127.1 e
174.3 f
0.0 a
102.0 c
111.0 d
134.2 e
180.6 f
0.0 a
65.9 c
84.7 d
98.7 e
141.1 f
0.0 a
107.5 c
127.9 d
139.9 e
182.1 f
0.0 a
101.9 c
120.6 d
134.8 e
174.0 f
0.0 a
114.2 c
134.4 d
148.3 e
183.0 f
0.0 a
101.7 c
120.8 d
136.1 e
171.3 f
  0.0 a 0.0 a
109.6 c
128.0 d
143.6 e
182.8 f
0.0 a
117.5 c
128.8 d
152.2 e
183.2 f
  0.0 a
116.8 c
127.1 d
148.9 e
194.4 f
0.0 a
127.6 d

NC
NC
NC
 
B3LYP 0.0 a
-23.8 c
-14.4 d
7.3 e
112.9 f
0.0 a
95.5 c
100.4 d
122.7 e
157.3 f
0.0 a
100.4 d
122.7 e
157.3 f
0.0 a
116.9 c
126.6 d
142.5 e
181.1 f
0.0 a
107.4 c
116.5 d
136.8 e
174.8 f
0.0 a
118.5 c
128.4 d
148.6 e
184.4 f
0.0 a
124.3 c
134.9 d
154.3 e
188.8 f
0.0 a
121.7 c
130.4 d
152.7 e
182.8 f
0.0 a
133.2 c
143.3 d
165.1 e
191.0 f
0.0 a
117.3 c
127.0 d
148.1 e
175.8 f

NC
NC
NC
0.0 a
132.5 c
141.8 d
162.5 e
189.7 f
0.0 a
123.6 c
132.6 d
154.0 e
0.0 a
129.1 c
139.9 d
161.0 e
182.0 f

NC
0.0 a
125.6 c
135.3 d
154.7 e
0.0 a
128.1 c
139.0 d
158.9 e
181.8 f

NC
NC
NC
 
B3LYPultrafine   0.0 a     0.0 a
107.4 c
116.6 d
137.0 e
174.8 f
0.0 a 0.0 a
154.5 e
0.0 a       0.0 a 0.0 a 0.0 a
161.2 e
  0.0 a 0.0 a
128.1 c
139.1 d
159.0 e
181.6 f
   
B3PW91 0.0 a
-18.3 c
-7.6 d
15.2 e
128.4 f
0.0 a
97.1 c
100.5 d
125.2 e
171.8 f
0.0 a
97.1 c
100.5 d
125.2 e
171.8 f
0.0 a
117.1 c
126.0 d
143.8 e
193.4 f
0.0 a
105.8 c
114.6 d
137.0 e
185.2 f
0.0 a
117.2 c
126.9 d
149.1 e
194.8 f
0.0 a
120.5 c
130.7 d
151.9 e
197.5 f
0.0 a
116.6 c
124.6 d
148.6 e
191.4 f
0.0 a
128.6 c
138.3 d
161.8 e
199.9 f
0.0 a
115.0 c
125.0 d
148.0 e
186.3 f
  0.0 a 0.0 a
121.1 c
130.5 d
153.8 e
195.5 f
0.0 a
123.2 c
134.1 d
156.7 e
190.2 f
  0.0 a
120.3 c
151.0 e
198.5 f
0.0 a
NC
NC
NC
 
mPW1PW91 0.0 a
-25.4 c
-15.2 d
7.2 e
128.9 f
0.0 a
98.2 c
95.2 d
125.8 e
178.1 f
0.0 a
92.6 c
95.2 d
120.2 e
172.3 f
0.0 a
113.6 c
121.9 d
139.8 e
194.9 f
0.0 a
107.7 c
110.5 d
138.6 e
192.1 f
0.0 a
119.4 c
123.1 d
150.9 e
201.9 f
0.0 a
122.5 c
126.8 d
153.5 e
204.1 f
0.0 a
117.7 c
119.8 d
149.4 e
197.5 f
0.0 a
124.7 c
133.8 d
157.6 e
200.8 f
0.0 a
111.6 c
121.1 d
144.4 e
187.7 f
  0.0 a 0.0 a
126.7 d
155.7 e
202.5 f
0.0 a
119.4 c
129.8 d
152.7 e
191.1 f
  0.0 a
116.8 c
147.3 e
199.6 f
0.0 a
NC
NC
NC
 
M06-2X 0.0 a 0.0 a 0.0 a
74.8 c
73.9 d
97.7 e
149.1 f
0.0 a 0.0 a
95.1 c
99.4 d
122.3 e
169.3 f
0.0 a 0.0 a 0.0 a   0.0 a   0.0 a 0.0 a 0.0 a   0.0 a 0.0 a    
PBEPBE 0.0 a
-1.0 c
5.5 d
31.9 e
127.1 f
0.0 a
98.5 c
99.8 d
124.1 e
169.0 f
0.0 a
98.5 c
99.8 d
124.1 e
169.1 f
0.0 a
120.1 c
126.9 d
145.0 e
190.4 f
0.0 a
107.9 c
114.8 d
136.5 e
180.7 f
0.0 a
119.2 c
126.9 d
148.5 e
190.2 f
0.0 a
124.5 c
133.5 d
154.2 e
195.5 f
0.0 a
120.1 c
126.7 d
150.2 e
189.0 f
0.0 a
132.0 c
140.2 d
163.3 e
197.1 f
0.0 a
116.0 c
124.0 d
146.4 e
181.6 f
  0.0 a 0.0 a
123.0 c
130.3 d
153.0 e
0.0 a
126.7 c
136.2 d
158.3 e
188.0 f
  0.0 a
123.6 c
152.7 e
196.4 f
0.0 a
NC
NC
NC
 
PBEPBEultrafine   0.0 a     0.0 a
108.0 c
136.9 e
180.6 f
0.0 a 0.0 a 0.0 a       0.0 a 0.0 a 0.0 a   0.0 a 0.0 a    
PBE1PBE 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
101.5 c
109.0 d
132.1 e
187.7 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a   0.0 a 0.0 a 0.0 a   0.0 a 0.0 a    
HSEh1PBE 0.0 a 0.0 a
93.1 c
94.7 d
119.7 e
171.6 f
0.0 a 0.0 a 0.0 a
103.0 c
110.0 d
132.8 e
186.5 f
0.0 a 0.0 a
118.1 c
126.6 d
148.1 e
198.8 f
0.0 a 0.0 a 0.0 a   0.0 a 0.0 a 0.0 a
120.5 c
129.6 d
152.6 e
190.6 f
  0.0 a      
TPSSh 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
93.0 c
101.6 d
123.3 e
167.7 f
0.0 a 0.0 a
106.7 c
116.8 d
137.3 e
179.6 f
0.0 a 0.0 a 0.0 a
100.9 c
111.0 d
133.3 e
168.5 f
  0.0 a 0.0 a 0.0 a
108.2 c
119.4 d
141.1 e
171.8 f
  0.0 a      
wB97X-D 0.0 a 0.0 a 0.0 a
104.5 c
105.5 d
132.0 e
178.1 f
0.0 a 0.0 a
108.8 c
114.5 d
138.1 e
188.9 f
0.0 a 0.0 a
123.1 c
130.2 d
152.1 e
200.7 f
0.0 a 0.0 a
131.7 c
138.2 d
162.8 e
201.8 f
0.0 a   0.0 a
130.0 c
136.0 d
159.2 e
200.5 f
0.0 a
114.0 c
121.1 d
143.0 e
191.6 f
0.0 a
126.1 c
133.8 d
157.4 e
191.5 f
  0.0 a 0.0 a
125.1 c
132.9 d
155.3 e
191.2 f
   
B97D3   0.0 a
111.8 c
112.3 d
136.4 e
168.4 f
0.0 a 0.0 a
  c
  d
  e
  f
0.0 a
  c
  d
  e
  f
0.0 a
  c
  d
  e
  f
0.0 a 0.0 a
145.6 d
166.7 e
186.0 f
0.0 a
149.4 d
171.2 e
194.5 f
0.0 a 0.0 a
139.8 c
146.6 d
168.4 e
186.3 f
  0.0 a 0.0 a
139.2 c
146.1 d
167.0 e
186.7 f
   
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
13.8 c
29.9 d
49.8 e
154.8 f
0.0 a
121.5 c
128.2 d
155.4 e
186.4 f
0.0 a
121.5 c
128.2 d
155.4 e
186.4 f
0.0 a
145.9 c
158.9 d
177.6 e
220.0 f
0.0 a
118.1 c
128.7 d
153.0 e
208.6 f
0.0 a
127.5 c
137.2 d
161.9 e
215.3 f
0.0 a 0.0 a
128.5 c
138.9 d
165.9 e
212.9 f
0.0 a
141.2 c
150.7 d
177.7 e
222.4 f
0.0 a
122.9 c
131.7 d
157.8 e
204.4 f
  0.0 a
132.4 c
141.6 d
167.5 e
213.1 f
0.0 a
142.9 c
150.5 d
178.0 e
219.8 f
0.0 a
136.9 d
  0.0 a
139.4 d
0.0 a
134.2 d
   
MP2=FULL 0.0 a
30.0 d
0.0 a
128.0 d
0.0 a
128.0 d
0.0 a
158.5 d
0.0 a
117.6 c
128.0 d
152.3 e
208.0 f
0.0 a
136.5 d
0.0 a
136.9 d
0.0 a
128.6 c
138.9 d
165.9 e
213.3 f
0.0 a
141.1 c
150.4 d
177.5 e
222.7 f
0.0 a
131.6 d
  0.0 a 0.0 a
150.2 d
0.0 a
135.3 d
  0.0 a
138.1 d
0.0 a    
MP3         0.0 a
105.8 c
116.4 d
138.9 e
198.5 f
  0.0 a         0.0 a 0.0 a            
MP3=FULL   0.0 a 0.0 a 0.0 a 0.0 a
105.3 c
115.7 d
138.3 e
197.8 f
0.0 a 0.0 a
112.8 c
122.9 d
143.9 e
200.2 f
0.0 a 0.0 a 0.0 a   0.0 a 0.0 a            
B2PLYP 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a
112.2 c
121.6 d
143.5 e
188.3 f
0.0 a 0.0 a 0.0 a 0.0 a 0.0 a   0.0 a 0.0 a 0.0 a
129.5 c
139.4 d
162.1 e
189.9 f
  0.0 a      
B2PLYP=FULL 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a   0.0 a 0.0 a 0.0 a   0.0 a      
Configuration interaction CID   0.0 a
102.4 d
0.0 a
102.4 d
0.0 a
133.5 d
0.0 a
117.3 d
    0.0 a
124.9 d
                     
CISD   0.0 a
103.3 d
0.0 a
103.3 d
0.0 a
134.2 d
0.0 a
117.6 d
    0.0 a
125.5 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
109.9 d
0.0 a
109.9 d
0.0 a
140.4 d
0.0 a
122.1 d
0.0 a
129.4 d
151.9 e
0.0 a
128.7 d
149.1 e
0.0 a
131.0 d
0.0 a
164.9 e
0.0 a   0.0 a 0.0 a
141.3 d
    0.0 a      
Coupled Cluster CCD   0.0 a
104.8 d
0.0 a
104.8 d
0.0 a
135.1 d
0.0 a
118.1 d
0.0 a
125.0 d
0.0 a
125.2 d
0.0 a
126.6 d
0.0 a 0.0 a   0.0 a 0.0 a
136.9 d
    0.0 a      
CCSD         0.0 a
120.4 d
            0.0 a 0.0 a     0.0 a      
CCSD=FULL         0.0 a             0.0 a 0.0 a            
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 cc-pVQZ 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 0.0 a
101.4 c
114.7 d
128.2 e
195.4 f
0.0 a
101.5 c
114.3 d
136.1 e
201.5 f
0.0 a
101.0 c
115.6 d
129.0 e
192.0 f
0.0 a
108.5 c
122.3 d
144.0 e
198.4 f
0.0 a
108.2 c
122.0 d
135.7 e
189.3 f
0.0 a
108.4 c
122.2 d
136.0 e
189.9 f
    0.0 a
128.6 c
142.4 d
164.6 e
193.6 f
density functional B1B95
NC
NC
NC

NC
NC
NC
             
B3LYP 0.0 a
100.6 c
110.3 d
125.9 e
183.2 f
0.0 a
99.2 c
108.6 d
130.0 e
181.0 f
0.0 a
99.5 c
111.0 d
125.3 e
179.3 f
0.0 a
104.1 c
114.9 d
135.2 e
180.0 f
0.0 a
107.7 c
117.5 d
133.0 e
177.8 f
0.0 a
108.2 c
118.2 d
133.8 e
177.9 f
    0.0 a
130.5 c
141.2 d
161.6 e
183.8 f
PBEPBE                 0.0 a
131.9 c
141.3 d
163.0 e
193.6 f
wB97X-D 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a 0.0 a      
Moller Plesset perturbation MP2 0.0 a
131.3 c
143.0 d
160.4 e
220.5 f
0.0 a
111.6 c
122.8 d
147.3 e
217.0 f
0.0 a
129.0 c
142.2 d
158.8 e
214.1 f
0.0 a
115.3 c
126.8 d
150.9 e
212.2 f
0.0 a
138.8 c
150.7 d
168.4 e
211.9 f
0.0 a
139.0 c
151.0 d
168.8 e
212.5 f
    0.0 a
128.3 c
136.3 d
161.3 e
202.2 f

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*
NC
NC
NC

NC
NC
NC
 
NC
NC
NC
MP2FC// B3LYP/6-31G*
NC
NC
NC
     
MP2FC// MP2FC/6-31G*
NC
 
NC
NC
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.