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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 0K enthalpies (kJ mol-1)

Isomers of C3H4O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCHO 107028 Acrolein 3.0 sketch of Acrolein
b C3H4O 107197 2-Propyn-1-ol   sketch of 2-Propyn-1-ol
c C3H4O 5009278 Cyclopropanone   sketch of Cyclopropanone
d C3H4O 6004440 Methylketene 0.0 sketch of Methylketene
e C3H4O 9000071 allenol   sketch of allenol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 0.0 a
119.1 b
86.2 c
0.0 d
G3MP2
NC
NC
G4 NC
118.5 b
0.0 d
CBS-Q NC
NC
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
NC		 15.1 a
130.2 b
109.9 c
0.0 d
112.0 e 		NC
NC
NC		 NC
NC
NC		 -6.4 a
148.4 b
87.9 c
0.0 d
133.2 e 		NC
NC
NC		 -13.5 a
123.4 b
87.0 c
0.0 d
110.3 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 -5.0 a
128.3 b
95.6 c
0.0 d
117.1 e 		-7.9 a
121.9 b
94.0 c
0.0 d
112.9 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC		 NC
NC
NC		 -5.4 a
125.7 b
96.2 c
0.0 d
density functional LSDA
46.6 c
0.0 d
143.2 e
82.0 c
0.0 d
126.9 e
82.0 c
0.0 d
126.9 e
64.7 c
0.0 d
98.8 e
61.3 c
0.0 d
114.8 e
61.1 c
0.0 d
104.7 e
58.8 c
0.0 d
93.9 e
72.2 c
0.0 d
121.5 e
70.6 c
0.0 d
105.6 e
65.3 c
0.0 d
107.7 e 		   
65.6 c
0.0 d
105.9 e
68.6 c
0.0 d
98.1 e
61.5 c
0.0 d
93.0 e 		 
68.6 c
0.0 d
98.1 e 		 
BLYP NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 4.6 a
172.4 b
90.8 c
0.0 d
119.9 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
NC		  
B1B95 34.6 a
180.1 b
48.2 c
0.0 d 		38.1 a
177.4 b
89.8 c
0.0 d 		38.1 a
177.4 b
89.8 c
0.0 d 		7.4 a
144.8 b
72.8 c
0.0 d 		NC
NC		 34.1 a
159.3 b
69.8 c
0.0 d 		13.3 a
143.9 b
68.4 c
0.0 d
103.7 e 		25.6 a
169.9 b
62.5 c
0.0 d 		24.6 a
153.8 b
77.9 c
0.0 d 		27.0 a
159.3 b
74.8 c
0.0 d 		    21.5 a
162.1 b
75.1 c
0.0 d 		13.2 a
145.3 b
76.6 c
0.0 d 		6.8 a
140.7 b
70.4 c
0.0 d 		11.7 a
140.2 b
75.7 c
0.0 d 		13.2 a
145.3 b
76.6 c
0.0 d 		 
B3LYP NC
NC
NC		 25.4 a
176.8 b
103.8 c
0.0 d
127.9 e 		NC
NC
NC		 NC
NC
NC		 3.8 a
166.8 b
84.8 c
0.0 d
121.6 e 		NC
NC
NC		 -3.4 a
138.6 b
82.8 c
0.0 d
99.9 e 		NC
NC
NC		 NC
NC
NC		 12.6 a
156.6 b
90.1 c
0.0 d
113.8 e 		NC
NC		 3.4 a
139.3 b
91.8 c
0.0 d
103.9 e 		NC
NC		 NC
NC
NC		 NC
NC
NC		 4.6 a
135.6 b
92.0 c
0.0 d
100.8 e 		NC
NC
NC		  
B3LYPultrafine         NC
NC		                 6.5 a
93.1 c
0.0 d 		  4.6 a
135.6 b
92.0 c
0.0 d
100.7 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
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
NC
NC		     NC
NC
NC		 NC
NC
NC		 NC
NC		   NC
NC
NC		  
M06-2X     22.0 a
150.2 b
86.9 c
0.0 d
113.5 e 		  7.8 a
151.1 b
72.2 c
0.0 d
118.6 e 		        NC
NC		       NC
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
NC		   NC
NC
NC		 NC
NC
NC		 NC
NC		 NC
NC
NC		 NC
NC
NC		  
PBEPBEultrafine         12.1 a
74.3 c
0.0 d 		                         
PBE1PBE         10.3 a
172.3 b
69.1 c
0.0 d
126.0 e 		                         
HSEh1PBE   29.5 a
180.4 b
90.1 c
0.0 d 		    9.8 a
172.1 b
70.5 c
0.0 d 		  3.1 a
145.1 b
68.5 c
0.0 d 		            12.2 a
147.2 b
77.8 c
0.0 d 		       
TPSSh         7.5 a
176.6 b
74.5 c
0.0 d
127.9 e 		  0.7 a
150.0 b
72.3 c
0.0 d
107.6 e 		    15.4 a
166.0 b
79.4 c
0.0 d
120.4 e 		      9.2 a
151.6 b
81.2 c
0.0 d
111.0 e 		       
wB97X-D     29.1 a
175.6 b
91.7 c
0.0 d
131.7 e 		  8.0 a
168.1 b
74.9 c
0.0 d
128.2 e 		  1.5 a
141.7 b
73.4 c
0.0 d
107.4 e 		  13.1 a
151.4 b
83.6 c
0.0 d
117.7 e 		    8.1 a
143.1 b
81.4 c
0.0 d
112.0 e 		4.3 a
141.7 b
73.4 c
0.0 d
107.4 e 		11.6 a
145.5 b
83.6 c
0.0 d
113.2 e 		  10.1 a
140.8 b
82.7 c
0.0 d
110.4 e 		   
B97D3   26.4 a
190.2 b
106.1 c
0.0 d
131.5 e 		    6.1 a
177.2 b
85.2 c
0.0 d
123.9 e 		  -0.4 a
149.7 b
83.0 c
0.0 d
103.4 e 		  11.1 a
160.9 b
92.6 c
0.0 d
113.6 e 		  7.5 a
148.8 b
90.0 c
0.0 d
106.0 e 		5.9 a
150.5 b
91.7 c
0.0 d
106.8 e 		  8.9 a
152.3 b
91.8 c
0.0 d
107.1 e 		  7.0 a
145.9 b
90.6 c
0.0 d
103.4 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 NC
NC
NC		 25.8 a
147.6 b
116.9 c
0.0 d
147.2 e 		NC
NC
NC		 NC
NC
NC		 2.7 a
144.2 b
79.1 c
0.0 d
135.8 e 		NC
NC
NC		 NC
NC		 11.7 a
152.1 b
87.9 c
0.0 d
145.8 e 		NC
NC
NC		 NC
NC
NC		   3.2 a
87.4 c
0.0 d
120.5 e 		NC
NC
NC		 7.9 a
123.3 b
86.2 c
0.0 d 		NC
NC
NC		 6.1 a
117.1 b
85.3 c
0.0 d 		NC
NC		  
MP2=FULL NC
NC
NC		 NC
NC
NC		 NC
NC		 NC
NC		 3.9 a
145.1 b
79.4 c
0.0 d
136.4 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC
NC		 NC
NC
NC		     NC
NC
NC		 9.2 a
125.3 b
86.0 c
0.0 d 		  NC
NC		    
MP3         NC
NC		   NC
NC		                      
MP3=FULL         -7.1 a
137.3 b
73.7 c
0.0 d
114.7 e 		  -13.2 a
117.5 b
73.8 c
0.0 d
97.7 e 		                     
MP4         NC
NC		                          
B2PLYP         3.1 a
158.9 b
84.6 c
0.0 d
129.0 e 		  NC
NC		   NC
NC		 NC
NC		       6.1 a
135.2 b
92.3 c
0.0 d
110.6 e 		  NC
NC		    
B2PLYP=FULL   NC
NC		     NC
NC		   NC
NC		                      
B2PLYP=FULLultrafine         10.1 a
0.0 d 		                         
Configuration interaction CID   NC
NC		 NC
NC		 NC
NC		 NC
NC
NC		     NC
NC		                    
CISD   NC
NC		 NC
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
NC
NC		 NC
NC		 NC
NC		     NC
NC		 NC
NC		        
Coupled Cluster CCD NC
NC		 NC
NC		 NC
NC		 NC
NC		 -8.1 a
135.1 b
74.6 c
0.0 d
115.5 e 		NC
NC		 NC
NC		 NC
NC		 NC
NC		       NC
NC		          
CCSD         NC
NC		         NC
NC		                
CCSD=FULL         NC
NC		         NC
NC		       NC
NC		        
CCSD(T)         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 -90046.0 a
-89930.8 c
-89916.2 e 		-90277.9 a
-90182.9 c
-90116.1 e 		-90071.3 a
-89954.2 c
-89963.5 e 		-90313.5 a
-90212.0 c
-90176.6 e 		NC
NC
NC		 NC
NC
NC		     -4.5 a
127.2 b
96.7 c
0.0 d
115.6 e
density functional B1B95 -2.5 a
142.4 b
53.2 c
0.0 d
99.6 e 		1.2 a
174.0 b
51.5 c
0.0 d
127.8 e 		             
B3LYP -92350.2 a
-92256.9 c
-92230.8 e 		-92494.5 a
-92415.4 c
-92360.3 e 		-92380.4 a
-92279.2 c
-92276.6 e 		-92535.0 a
-92447.0 c
-92420.0 e 		NC
NC
NC		 NC
NC
NC		     5.9 a
139.4 b
92.5 c
0.0 d
103.2 e
PBEPBE                 13.8 a
151.3 b
79.9 c
0.0 d
105.1 e
Moller Plesset perturbation MP2 -90960.5 a
-90855.2 c
-90822.6 e 		-91654.2 a
-91579.9 c
-91502.0 e 		-91092.9 a
-90980.7 c
-90969.6 e 		-91785.8 a
-91703.5 c
-91654.4 e 		NC
NC		 NC
NC
NC		     7.8 a
121.1 b
85.6 c
0.0 d
114.8 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*
126.6 b
0.0 d 		 
128.7 b
0.0 d 		   
128.7 b
87.3 c
0.0 d
MP2FC// B3LYP/6-31G*
84.9 c
0.0 d
147.6 b
0.0 d
123.4 b
0.0 d 		   
123.4 b
86.5 c
0.0 d
MP2FC// MP2FC/6-31G*    
86.8 c
0.0 d 		 
86.3 c
0.0 d
86.8 c
0.0 d
MP4// HF/6-31G* 2010.6 a
134.6 b
0.0 d 		  2014.0 a
136.2 b
0.0 d 		   
136.2 b
89.8 c
0.0 d
MP4// B3LYP/6-31G*   1662.2 a
157.9 b
0.0 d 		2025.5 a
132.6 b
0.0 d 		   
132.6 b
89.4 c
0.0 d
MP4// MP2/6-31G*     2028.4 a
0.0 d 		   
90.2 c
0.0 d
Coupled Cluster CCSD// B3LYP/6-31G*
82.0 c
0.0 d 		         
CCSD// MP2FC/6-31G*      
83.2 c
0.0 d
83.3 c
0.0 d 		 
CCSD(T)// MP2FC/6-31G*      
85.2 c
0.0 d
85.2 c
0.0 d 		 
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.