National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

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

Isomers of C4H7NO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H7NO 616455 2-Pyrrolidinone 0.0 sketch of 2-Pyrrolidinone
b C4H7NO 79390 Methacrylamide 39.7 sketch of Methacrylamide
c C4H7NO 1120645 Oxazole, 4,5-dihydro-2-methyl- 66.9 sketch of Oxazole, 4,5-dihydro-2-methyl-
d C4H7NO 62957602 Ethoxyacetonitrile 127.9 sketch of Ethoxyacetonitrile
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
52.6 b
90.2 c
PM3 0.0 a
69.2 b
75.4 c
430.7 d
MNDOd 0.0 a
83.7 b
50.6 c
composite G1 0.0 a
27.7 b
65.1 c
119.5 d
G2MP2 0.0 a
29.0 b
68.2 c
122.9 d
G2 0.0 a
28.8 b
68.6 c
79.3 d
G3 0.0 a
-61.5 b
-19.4 c
-10.4 d
G3B3 0.0 a
27.1 b
68.6 c
G3MP2 0.0 a
25.2 b
68.9 c
120.9 d
G4 0.0 a
-15.9 b
67.8 c
119.9 d
CBS-Q 0.0 a
392.4 d
molecular mechanics MM3 0.0 a
-131.0 b
91.5 c
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 0.0 a
184.5 b
0.9 c
88.1 d 		0.0 a
50.7 b
97.6 c
107.9 d 		0.0 a
50.7 b
97.6 c
107.9 d 		0.0 a
27.4 b
109.6 c
128.0 d 		0.0 a
52.7 b
72.1 c
116.1 d 		0.0 a
44.5 b
77.6 c
121.3 d 		0.0 a
39.6 b
79.9 c
121.9 d 		0.0 a
46.5 b
76.8 c
111.6 d 		0.0 a
38.1 b
79.7 c
114.8 d 		0.0 a
43.7 b
73.7 c
117.9 d 		0.0 a
36.5 b
75.5 c 		0.0 a
37.5 b
79.9 c
111.6 d 		0.0 a
39.9 b
77.9 c
118.6 d 		0.0 a
74.9 c
112.7 d 		0.0 a
40.5 b
78.2 c
122.1 d 		0.0 a
35.4 b
74.7 c
112.8 d 		0.0 a
74.9 c 		0.0 a
35.3 b
74.7 c
112.6 d
density functional LSDA 0.0 a
13.1 c
202.5 d 		0.0 a
106.1 c
214.9 d 		0.0 a
106.1 c
214.9 d 		0.0 a
110.9 c
224.5 d 		0.0 a
75.2 c
207.1 d 		0.0 a
80.5 c
212.1 d 		0.0 a
85.9 c
215.2 d 		0.0 a
88.4 c
206.3 d 		0.0 a
91.5 c
210.0 d 		0.0 a
79.4 c
213.2 d 		 
NC		 0.0 a
84.7 c
215.2 d 		0.0 a
85.8 c
206.7 d 		0.0 a
87.9 c
218.4 d
NC		 0.0 a
85.8 c 		 
BLYP 0.0 a
135.6 b
-12.8 c
108.0 d 		0.0 a
43.9 b
76.6 c
117.5 d 		0.0 a
117.5 d 		0.0 a
18.7 b
83.9 c
129.0 d 		0.0 a
35.8 b
57.1 c
118.1 d 		0.0 a
30.0 b
62.5 c
123.3 d 		0.0 a
23.5 b
68.8 c
126.2 d 		0.0 a
116.1 d 		0.0 a
20.1 b
71.8 c
119.9 d 		0.0 a
29.1 b
62.1 c
123.2 d 		 
NC		 0.0 a
29.0 b
67.5 c
126.3 d 		0.0 a
16.8 b
68.2 c
116.0 d 		0.0 a
24.2 b
72.4 c 		  0.0 a
16.8 b
68.2 c 		 
B1B95 0.0 a
161.8 b
3.5 c
135.0 d 		0.0 a
66.7 b
95.9 c
167.1 d 		0.0 a
66.7 b
95.9 c
167.1 d 		0.0 a
42.5 b
103.2 c
181.4 d 		0.0 a
63.0 b
69.5 c
154.5 d 		0.0 a
54.5 b
74.1 c
192.6 d 		0.0 a
49.8 b
78.6 c
171.4 d 		0.0 a
55.2 b
77.8 c
162.5 d 		0.0 a
46.9 b
81.0 c
166.3 d 		0.0 a
54.6 b
71.8 c
167.1 d 		 
NC		 0.0 a
53.4 b
76.5 c
169.0 d 		0.0 a
47.5 b
76.8 c
154.3 d 		0.0 a
51.4 b
80.1 c
164.7 d
NC		 0.0 a
47.5 b
76.8 c 		 
B3LYP 0.0 a
152.7 b
-4.6 c
116.8 d 		0.0 a
53.0 b
87.3 c
131.0 d 		0.0 a
53.0 b
87.3 c
131.0 d 		0.0 a
28.6 b
94.9 c
144.5 d 		0.0 a
47.7 b
63.7 c
131.9 d 		0.0 a
41.2 b
69.2 c
137.2 d 		0.0 a
35.3 b
74.6 c
139.8 d 		0.0 a
39.4 b
74.1 c
129.2 d 		0.0 a
31.5 b
77.3 c
133.0 d 		0.0 a
39.8 b
68.1 c
135.9 d 		0.0 a
28.8 b
74.3 c 		0.0 a
29.8 b
79.1 c
131.9 d 		0.0 a
39.6 b
73.1 c
138.8 d 		0.0 a
28.4 b
73.3 c
129.6 d 		0.0 a
35.1 b
77.1 c
143.0 d 		0.0 a
27.9 b
73.9 c
130.4 d 		0.0 a
28.4 b
73.3 c 		 
B3LYPultrafine         0.0 a
47.7 b
63.8 c
132.0 d 		             
NC
NC
NC		 0.0 a
27.9 b
74.0 c
130.4 d 		   
B3PW91 0.0 a
163.6 b
3.2 c
136.7 d 		0.0 a
68.2 b
98.6 c
161.3 d 		0.0 a
68.2 b
98.6 c
161.2 d 		0.0 a
43.7 b
104.1 c
170.9 d 		0.0 a
63.2 b
71.2 c
157.9 d 		0.0 a
56.2 b
76.6 c
163.1 d 		0.0 a
51.7 b
80.8 c
165.4 d 		0.0 a
56.3 b
80.3 c
155.9 d 		0.0 a
47.9 b
159.7 d 		0.0 a
55.3 b
74.3 c
161.4 d 		 
NC		 0.0 a
55.1 b
78.8 c
163.8 d 		0.0 a
45.9 b
78.6 c
156.1 d 		0.0 a
51.9 b
81.6 c 		  0.0 a
45.9 b
78.6 c 		 
mPW1PW91 0.0 a
169.6 b
4.8 c
141.2 d 		0.0 a
72.7 b
100.8 c
161.5 d 		0.0 a
72.6 b
100.9 c
167.1 d 		0.0 a
47.8 b
106.7 c
176.7 d 		0.0 a
67.8 b
72.8 c
158.2 d 		0.0 a
60.6 b
78.3 c
163.5 d 		0.0 a
56.0 b
82.6 c
165.9 d 		0.0 a
61.1 b
81.5 c
156.0 d 		0.0 a
52.3 b
84.7 c
165.0 d 		0.0 a
59.7 b
75.7 c
166.8 d 		 
NC		 0.0 a
59.2 b
80.2 c
163.7 d 		0.0 a
45.3 b
74.8 c
156.4 d 		0.0 a
56.2 b
82.9 c
172.4 d
NC		 0.0 a
45.3 b
74.8 c 		 
M06-2X
NC
NC		 0.0 a
63.7 b
91.5 c
143.2 d
NC		 0.0 a
57.6 b
64.0 c
135.2 d
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC		    
PBEPBE 0.0 a
153.7 b
-1.2 c
142.5 d 		0.0 a
66.4 b
91.1 c
161.3 d 		0.0 a
66.4 b
91.1 c
161.3 d 		0.0 a
40.0 b
97.3 c
169.2 d 		0.0 a
58.2 b
67.7 c
157.4 d 		0.0 a
51.5 b
73.1 c
162.7 d 		0.0 a
46.2 b
78.7 c
165.4 d 		0.0 a
51.4 b
77.8 c
156.4 d 		0.0 a
43.1 b
81.2 c
160.3 d 		0.0 a
51.2 b
71.1 c
162.0 d 		 
NC		 0.0 a
50.7 b
76.4 c
164.5 d 		0.0 a
41.0 b
76.9 c
156.9 d 		0.0 a
46.7 b
80.0 c
168.1 d
NC		 0.0 a
41.0 b
76.9 c 		 
PBEPBEultrafine         0.0 a
58.2 b
67.7 c
157.4 d 		             
NC
NC
NC
NC		    
PBE1PBE
NC
NC
NC
NC		 0.0 a
70.1 b
73.9 c
167.9 d
NC
NC
NC
NC
NC		  
NC
NC
NC
NC
NC		    
HSEh1PBE
NC		 0.0 a
71.9 b
101.4 c
168.4 d
NC
NC		 0.0 a
73.4 c
164.8 d
NC		 0.0 a
55.0 b
83.3 c
NC
NC
NC		  
NC
NC		 0.0 a
49.2 b
80.9 c
162.9 d
NC
NC		    
TPSSh         0.0 a
61.6 b
59.0 c
141.8 d 		  0.0 a
50.6 b
68.6 c
149.1 d 		    0.0 a
54.5 b
61.7 c
144.3 d 		      0.0 a
45.4 b
66.2 c
139.7 d 		       
wB97X-D     0.0 a
67.8 b
108.5 c
164.2 d 		  0.0 a
64.0 b
76.1 c
158.2 d 		  0.0 a
52.4 b
85.3 c
165.1 d 		  0.0 a
48.3 b
88.0 c
158.3 d 		    0.0 a
47.6 b
89.3 c
156.8 d 		0.0 a
52.4 b
85.3 c
165.1 d 		0.0 a
46.4 b
82.7 c
154.1 d 		  0.0 a
46.3 b
83.1 c
154.7 d 		   
B97D3   0.0 a
48.3 b
91.2 c
144.2 d 		    0.0 a
41.8 b
67.9 c
141.2 d 		  0.0 a
30.1 b
78.1 c
148.8 d 		  0.0 a
27.4 b
80.7 c
143.8 d 		  0.0 a
24.7 b
77.9 c
142.0 d 		0.0 a
25.3 b
82.3 c
142.1 d 		  0.0 a
24.3 b
76.6 c
139.1 d 		  0.0 a
23.8 b
77.3 c
140.0 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
135.5 b
-3.0 c
-1.3 d 		0.0 a
41.7 b
83.0 c
72.9 d 		0.0 a
41.7 b
83.0 c
72.9 d 		0.0 a
16.5 b
91.6 c
86.7 d 		0.0 a
55.2 b
119.3 d 		0.0 a
50.4 b
75.2 c
122.5 d
  d 		0.0 a
52.3 b
125.4 d 		0.0 a
46.3 b
83.3 c
126.3 d 		0.0 a
53.6 b
76.7 c
135.3 d 		  0.0 a
41.0 b
121.1 d 		0.0 a
47.5 b
81.0 c
126.3 d
  d 		0.0 a      
MP2=FULL
NC		 0.0 a
73.5 d 		0.0 a
73.5 d 		0.0 a
87.2 d 		0.0 a
56.0 b
71.4 c
120.5 d 		0.0 a
123.7 d 		0.0 a
128.2 d 		0.0 a
53.1 b
81.7 c
127.4 d 		0.0 a
47.2 b
84.5 c
128.4 d
NC		  
NC		 0.0 a
127.2 d
  d 		       
MP3         0.0 a
52.5 b
64.4 c
125.1 d 		                         
MP3=FULL         0.0 a
53.2 b
65.0 c
126.0 d 		  0.0 a
42.6 b
132.0 d 		                     
MP4  
NC		    
NC		      
NC		    
NC
NC		          
MP4=FULL  
NC		    
NC		      
NC		      
NC		          
B2PLYP         0.0 a
50.3 b
66.4 c
125.8 d 		                0.0 a
33.0 b
74.4 c 		       
Configuration interaction CID   0.0 a
99.1 d
NC
NC		 0.0 a
130.3 d 		   
NC		                    
CISD   0.0 a
100.1 d
NC
NC		 0.0 a
130.0 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
78.3 c
83.1 d 		0.0 a
83.1 d 		0.0 a
100.0 d 		0.0 a
117.4 d
  d
  d
  d
NC
NC		  
NC
  d
NC		        
QCISD(T)        
NC		                          
Coupled Cluster CCD   0.0 a
77.9 d 		0.0 a
77.9 d 		0.0 a
95.9 d 		0.0 a
115.9 d 		0.0 a
118.3 d
  d
  d
NC
NC		  
NC		 0.0 a
119.9 d
NC		        
CCSD        
NC		                          
CCSD=FULL                        
NC		          
CCSD(T)        
NC		                          
CCSD(T)=FULL        
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
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
42.9 b
102.4 c
134.1 d 		0.0 a
68.2 b
67.9 c
126.6 d 		0.0 a
35.2 b
101.6 c
128.5 d 		0.0 a
52.4 b
69.3 c
111.6 d 		0.0 a
31.9 b
108.0 c
131.8 d 		0.0 a
32.3 b
108.2 c
132.4 d 		    0.0 a
35.0 b
76.1 c
113.3 d
density functional B1B95 0.0 a
61.5 b
102.0 c 		0.0 a
81.2 b
70.2 c 		             
B3LYP 0.0 a
42.7 b
89.6 c
153.2 d 		0.0 a
60.6 b
62.2 c
144.9 d 		0.0 a
33.0 b
88.3 c
143.9 d 		0.0 a
45.9 b
63.3 c
129.5 d 		0.0 a
32.1 b
94.6 c
154.3 d 		0.0 a
32.1 b
94.6 c
154.5 d 		    0.0 a
28.5 b
75.3 c
131.7 d
PBEPBE                 0.0 a
41.0 b
78.7 c
158.8 d
Moller Plesset perturbation MP2 0.0 a
27.9 b
88.6 c
88.1 d 		0.0 a
67.2 b
66.5 c
128.8 d 		0.0 a
18.4 b
88.1 c
84.7 d 		0.0 a
51.8 b
67.7 c
120.6 d 		0.0 a
17.4 b
95.4 c
84.2 d 		0.0 a
17.3 b
95.2 c
84.2 d 		    0.0 a
43.2 b
131.8 d
MP2=FULL  
NC		  
NC		          
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* 0.0 a
-32.0 b
-133.9 c 		0.0 a
-40.5 b
-123.9 c 		  0.0 a
-40.5 b
-123.9 c
MP2FC// B3LYP/6-31G* 0.0 a
-52.8 b
-19.8 c 		     
MP2FC// MP2FC/6-31G*     0.0 a
41.4 b
81.2 c 		 
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.