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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 C2H2O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C2H2O 157186 Oxirene   sketch of Oxirene
b CH2CO 463514 Ketene 0.0 sketch of Ketene
c HCCOH 32038792 ethynol 89.3 sketch of ethynol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 269.9 a
78.8 c
PM3 219.2 a
-24.7 c
PM6 214.7 a
MNDOd
0.0 b
composite G1 313.7 a
0.0 b
146.7 c
G2MP2 314.5 a
0.0 b
148.1 c
G2 314.8 a
0.0 b
147.7 c
G3 318.8 a
0.0 b
145.1 c
G3B3 309.8 a
0.0 b
141.1 c
G3MP2 317.6 a
0.0 b
144.8 c
G4 306.0 a
0.0 b
142.2 c
CBS-Q 316.7 a
0.0 b
50.9 c
molecular mechanics MM3
0.0 b
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF
0.0 b
89.7 c
0.0 b
132.5 c
0.0 b
132.5 c
0.0 b
132.8 c
0.0 b
167.5 c
0.0 b
155.0 c
0.0 b
150.3 c
0.0 b
168.7 c
0.0 b
152.5 c
0.0 b
156.6 c
0.0 b
152.9 c
0.0 b
148.2 c
0.0 b
159.9 c
0.0 b
151.7 c
0.0 b
151.5 c
0.0 b
154.6 c
0.0 b
151.0 c
0.0 b
0.0 b
151.7 c
0.0 b
0.0 b
density functional LSDA
0.0 b
167.2 c
0.0 b
164.2 c
0.0 b
164.2 c
0.0 b
163.6 c
0.0 b
173.9 c
0.0 b
163.3 c
0.0 b
155.8 c
0.0 b
172.0 c
0.0 b
156.6 c
0.0 b
158.7 c 		   
0.0 b
162.4 c
0.0 b
152.0 c 		 
0.0 b
153.2 c 		   
0.0 b
152.0 c 		   
BLYP
0.0 b
167.6 c
0.0 b
171.8 c
0.0 b
171.8 c
0.0 b
170.9 c
0.0 b
182.6 c
0.0 b
172.2 c
0.0 b
164.0 c
0.0 b
178.9 c
0.0 b
164.8 c
0.0 b
167.8 c
0.0 b
0.0 b
0.0 b
170.1 c
0.0 b
160.8 c 		 
0.0 b
0.0 b 		 
0.0 b
160.8 c
0.0 b
0.0 b
B1B95
0.0 b
145.7 c
0.0 b
150.1 c
0.0 b
150.1 c
0.0 b
147.5 c
0.0 b
0.0 b
146.2 c
0.0 b
148.8 c
0.0 b
165.3 c
0.0 b
150.1 c
0.0 b
152.4 c
0.0 b
0.0 b
0.0 b
156.5 c
0.0 b
154.7 c 		 
0.0 b
156.3 c
0.0 b 		 
0.0 b
154.7 c
0.0 b
0.0 b
B3LYP
0.0 b
151.5 c
0.0 b
162.1 c
0.0 b
162.1 c
0.0 b
160.8 c
0.0 b
176.9 c
0.0 b
166.1 c
0.0 b
158.9 c
0.0 b
174.4 c
0.0 b
159.6 c
0.0 b
162.5 c
0.0 b
0.0 b
157.2 c
0.0 b
165.5 c
0.0 b
156.3 c
0.0 b
0.0 b
157.1 c
0.0 b
154.4 c
0.0 b
0.0 b
156.3 c
0.0 b
0.0 b
B3LYPultrafine  
0.0 b 		   
0.0 b
176.9 c
0.0 b
0.0 b
158.9 c
0.0 b 		 
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
156.3 c 		 
0.0 b
0.0 b
154.4 c 		   
0.0 b
0.0 b
B3PW91
0.0 b
155.9 c
0.0 b
162.2 c
0.0 b
162.2 c
0.0 b
161.5 c
0.0 b
177.4 c
0.0 b
166.1 c
0.0 b
160.1 c
0.0 b
176.6 c
0.0 b
161.1 c
0.0 b
162.8 c
0.0 b
0.0 b
0.0 b
167.0 c
0.0 b
157.6 c 		 
0.0 b
0.0 b 		 
0.0 b
157.5 c
0.0 b
0.0 b
mPW1PW91
0.0 b
151.9 c
0.0 b
160.0 c
0.0 b
160.0 c
0.0 b
159.5 c
0.0 b
176.5 c
0.0 b
164.9 c
0.0 b
159.0 c
0.0 b
176.1 c
0.0 b
160.4 c
0.0 b
162.0 c
0.0 b
0.0 b
0.0 b
166.3 c
0.0 b
156.8 c 		 
0.0 b
0.0 b 		 
0.0 b
154.0 c
0.0 b
0.0 b
M06-2X
0.0 b
0.0 b
0.0 b
136.4 c
0.0 b
0.0 b
158.6 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
PBEPBE
0.0 b
172.8 c
0.0 b
172.5 c
0.0 b
172.5 c
0.0 b
172.3 c
0.0 b
183.4 c
0.0 b
172.4 c
0.0 b
165.2 c
0.0 b
181.7 c
0.0 b
166.5 c
0.0 b
168.3 c
0.0 b
0.0 b
0.0 b
171.9 c
0.0 b
161.7 c 		 
0.0 b
0.0 b
159.5 c 		 
0.0 b
161.7 c
0.0 b
0.0 b
PBEPBEultrafine  
0.0 b 		   
0.0 b
183.4 c
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
PBE1PBE
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
176.8 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
HSEh1PBE
0.0 b
0.0 b
160.9 c
0.0 b
0.0 b
0.0 b
176.7 c
0.0 b
0.0 b
159.1 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
156.7 c 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
TPSSh
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
184.2 c
0.0 b
0.0 b
167.2 c
0.0 b
0.0 b
0.0 b
170.1 c
0.0 b
0.0 b
0.0 b
0.0 b
164.5 c
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b
wB97X-D
0.0 b
0.0 b
0.0 b
158.6 c
0.0 b
0.0 b
175.0 c
0.0 b
0.0 b
157.8 c
0.0 b
0.0 b
159.0 c
0.0 b
0.0 b
0.0 b
157.0 c
0.0 b
168.6 c
0.0 b
156.6 c
0.0 b
0.0 b
0.0 b
155.1 c
0.0 b 		 
0.0 b
0.0 b
B97D3
0.0 b
0.0 b
171.1 c
0.0 b
0.0 b
0.0 b
183.1 c
0.0 b
0.0 b
165.5 c
0.0 b
0.0 b
167.1 c
0.0 b
0.0 b
162.7 c
0.0 b
164.2 c
0.0 b
0.0 b
162.9 c
0.0 b
0.0 b
0.0 b
161.0 c
0.0 b 		 
0.0 b
0.0 b
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2
0.0 b
111.6 c
0.0 b
147.0 c
0.0 b
147.0 c
0.0 b
142.3 c
0.0 b
161.4 c
0.0 b
153.6 c
0.0 b
0.0 b
166.2 c
0.0 b
147.8 c
0.0 b
148.2 c
0.0 b
0.0 b
147.3 c
0.0 b
155.9 c
0.0 b
142.3 c
0.0 b
0.0 b
148.2 c
0.0 b 		 
0.0 b
142.3 c
0.0 b
0.0 b
MP2=FULL
0.0 b
111.7 c
0.0 b
146.8 c
0.0 b
146.9 c
0.0 b
142.3 c
0.0 b
161.5 c
0.0 b
153.8 c
0.0 b
148.6 c
0.0 b
166.0 c
0.0 b
147.5 c
0.0 b
149.3 c
0.0 b
0.0 b
0.0 b
156.0 c
0.0 b
142.5 c
0.0 b
0.0 b
0.0 b
0.0 b
NC
0.0 b
0.0 b
MP3        
0.0 b 		 
0.0 b 		     
0.0 b
0.0 b
0.0 b
0.0 b 		         
0.0 b
0.0 b
MP3=FULL  
0.0 b
0.0 b
0.0 b
0.0 b
153.8 c
0.0 b
0.0 b
142.1 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
MP4 NC
NC
0.0 b
159.5 c 		   
0.0 b
171.4 c 		     
0.0 b
158.2 c
NC
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
MP4=FULL  
0.0 b 		   
0.0 b 		     
0.0 b 		 
0.0 b 		 
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
B2PLYP
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
172.1 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
152.1 c 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
B2PLYP=FULL
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b 		   
0.0 b
0.0 b
Configuration interaction CID  
0.0 b
133.6 c
0.0 b
0.0 b
0.0 b
160.2 c 		   
0.0 b 		  NC
NC
0.0 b 		 
0.0 b
0.0 b 		         
0.0 b
0.0 b
CISD  
0.0 b
137.9 c
0.0 b
0.0 b
0.0 b
162.7 c 		   
0.0 b 		  NC
0.0 b 		 
0.0 b
0.0 b 		         
0.0 b
0.0 b
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD NC
NC
0.0 b
138.2 c
0.0 b
0.0 b
135.0 c
0.0 b
160.9 c
0.0 b
153.3 c
0.0 b
147.9 c
0.0 b
166.4 c
0.0 b
149.1 c
0.0 b
150.3 c
0.0 b
0.0 b
0.0 b
157.7 c
0.0 b
144.3 c 		 
0.0 b
0.0 b 		 
NC
0.0 b
0.0 b
QCISD(T)        
0.0 b
161.9 c 		   
0.0 b
NC		  
0.0 b
0.0 b
0.0 b
0.0 b
144.6 c 		 
0.0 b
0.0 b 		 
NC
0.0 b
0.0 b
QCISD(T)=FULL        
0.0 b 		 
0.0 b 		     
0.0 b 		 
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b
Coupled Cluster CCD NC
NC
0.0 b
129.1 c
0.0 b
0.0 b
125.3 c
0.0 b
154.2 c
0.0 b
147.0 c
0.0 b
142.5 c
0.0 b
159.8 c
0.0 b
142.9 c
0.0 b
144.5 c
0.0 b
0.0 b
0.0 b
151.1 c
0.0 b
139.1 c 		 
0.0 b
0.0 b 		 
NC
0.0 b
0.0 b
CCSD        
0.0 b
157.3 c
0.0 b
0.0 b
0.0 b
0.0 b
146.1 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
141.7 c
0.0 b
0.0 b
0.0 b 		 
NC
0.0 b
0.0 b
CCSD=FULL        
0.0 b 		       
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		   
0.0 b
0.0 b
CCSD(T)        
0.0 b
160.8 c
0.0 b
0.0 b
0.0 b
0.0 b
148.8 c
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
143.7 c
0.0 b
0.0 b
0.0 b
0.0 b
NC
0.0 b
0.0 b
CCSD(T)=FULL        
0.0 b 		         
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		 
0.0 b
0.0 b
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 b
140.4 c
0.0 b
182.0 c
0.0 b
118.5 c
0.0 b
157.7 c
0.0 b
120.0 c
0.0 b
119.5 c 		   
0.0 b
151.4 c
density functional BLYP                
0.0 b
B1B95
0.0 b
158.2 c
0.0 b
179.1 c 		           
0.0 b
B3LYP
0.0 b
162.9 c
0.0 b
184.2 c
0.0 b
148.1 c
0.0 b
167.0 c
0.0 b
148.7 c
0.0 b
149.2 c 		   
0.0 b
156.2 c
B3LYPultrafine                
0.0 b
B3PW91                
0.0 b
mPW1PW91                
0.0 b
M06-2X                
0.0 b
PBEPBE                
0.0 b
161.7 c
PBEPBEultrafine                
0.0 b
PBE1PBE                
0.0 b
HSEh1PBE                
0.0 b
TPSSh                
0.0 b
wB97X-D
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b 		   
0.0 b
B97D3                
0.0 b
Moller Plesset perturbation MP2
0.0 b
146.2 c
0.0 b
172.9 c
0.0 b
132.4 c
0.0 b
157.2 c
0.0 b
130.4 c
0.0 b
130.5 c 		   
0.0 b
142.6 c
MP2=FULL                
0.0 b
MP3                
0.0 b
MP3=FULL                
0.0 b
MP4                
0.0 b
MP4=FULL                
0.0 b
B2PLYP                
0.0 b
B2PLYP=FULL                
0.0 b
Configuration interaction CID                
0.0 b
CISD                
0.0 b
Quadratic configuration interaction QCISD                
0.0 b
QCISD(T)                
0.0 b
QCISD(T)=FULL                
0.0 b
Coupled Cluster CCD                
0.0 b
CCSD                
0.0 b
CCSD=FULL                
0.0 b
CCSD(T)                
0.0 b
CCSD(T)=FULL                
0.0 b
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 b
146.8 c
0.0 b
0.0 b
145.4 c
0.0 b
0.0 b
0.0 b
145.4 c
MP2FC// B3LYP/6-31G*
0.0 b
143.2 c
0.0 b
157.5 c
0.0 b
141.9 c
0.0 b
0.0 b
0.0 b
141.9 c
MP2FC// MP2FC/6-31G*
0.0 b
0.0 b
0.0 b
140.1 c
0.0 b
147.6 c 		 
0.0 b
140.1 c
MP4// HF/6-31G*
0.0 b
154.9 c
0.0 b
0.0 b
153.0 c 		   
0.0 b
153.0 c
MP4// B3LYP/6-31G*  
0.0 b
167.6 c
0.0 b
151.0 c 		   
0.0 b
151.0 c
MP4// MP2/6-31G*
0.0 b 		 
0.0 b
149.6 c 		   
0.0 b
149.6 c
Coupled Cluster CCSD// HF/6-31G*
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
CCSD(T)// HF/6-31G*
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
0.0 b
CCSD// B3LYP/6-31G*
0.0 b
142.3 c
0.0 b
0.0 b 		   
0.0 b
CCSD(T)// B3LYP/6-31G*
0.0 b
144.8 c
0.0 b
0.0 b 		   
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b 		   
0.0 b
CCSD// MP2FC/6-31G*
0.0 b
0.0 b
0.0 b
0.0 b
145.7 c 		 
0.0 b
CCSD(T)// MP2FC/6-31G*
0.0 b
0.0 b
0.0 b
0.0 b
148.5 c 		 
0.0 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 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.