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Release 22May 2022
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C2H2O

2015 06 30 15:39
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   sketch of ethynol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 314.7 a
0.0 b
G3 318.7 a
0.0 b
G4
0.0 b
141.3 c
CBS-Q 316.6 a
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 266.9 a
0.0 b
89.4 c 		382.5 a
0.0 b
132.2 c 		382.5 a
0.0 b
132.3 c 		358.4 a
0.0 b
132.2 c 		365.7 a
0.0 b
167.1 c 		365.0 a
0.0 b
154.5 c 		358.9 a
0.0 b
149.9 c 		378.8 a
0.0 b
168.2 c 		374.8 a
0.0 b
152.1 c 		370.4 a
0.0 b
156.2 c 		363.9 a
0.0 b
152.5 c 		363.9 a
0.0 b
147.7 c 		379.1 a
0.0 b
159.5 c 		366.4 a
0.0 b
151.3 c 		365.1 a
0.0 b
151.1 c 		363.7 a
0.0 b
154.1 c 		361.5 a
0.0 b
150.5 c 		362.8 a
0.0 b
0.0 b
151.3 c 		364.2 a
0.0 b 		361.4 a
0.0 b
density functional LSDA
0.0 b
166.4 c
0.0 b
163.8 c
0.0 b
163.8 c
0.0 b
162.6 c
0.0 b
172.8 c
0.0 b
162.3 c
0.0 b
154.9 c
0.0 b
171.1 c
0.0 b
155.9 c
0.0 b
157.7 c 		   
0.0 b
161.6 c
0.0 b
151.2 c 		 
0.0 b
152.2 c 		   
0.0 b
151.2 c 		   
BLYP 286.6 a
0.0 b
166.6 c
0.0 b
171.3 c
0.0 b
171.3 c
0.0 b
169.6 c
0.0 b
181.2 c
0.0 b
170.9 c
0.0 b
162.9 c
0.0 b
177.7 c
0.0 b
163.8 c
0.0 b
166.4 c 		   
0.0 b
169.2 c
0.0 b
159.8 c 		       
0.0 b
159.8 c 		   
B1B95 276.6 a
0.0 b
145.1 c 		362.8 a
0.0 b
149.7 c 		362.8 a
0.0 b
149.7 c 		332.0 a
0.0 b
146.6 c 		331.8 a
0.0 b 		331.8 a
0.0 b
145.3 c 		322.7 a
0.0 b
148.0 c 		344.0 a
0.0 b
164.5 c 		340.6 a
0.0 b
149.4 c 		334.1 a
0.0 b
151.6 c 		326.4 a
0.0 b 		332.0 a
0.0 b
0.0 b
155.8 c 		330.4 a
0.0 b
154.1 c 		  324.3 a
0.0 b
155.4 c 		324.1 a
0.0 b 		 
0.0 b
154.1 c 		324.5 a
0.0 b 		324.0 a
0.0 b
B3LYP 282.3 a
0.0 b
150.8 c
0.0 b
161.7 c
0.0 b
161.7 c
0.0 b
159.9 c
0.0 b
176.0 c
0.0 b
165.1 c 		317.3 a
0.0 b
158.0 c
0.0 b
173.5 c
0.0 b
158.9 c
0.0 b
161.6 c 		 
0.0 b
156.3 c 		325.2 a
0.0 b
164.8 c
0.0 b
155.5 c 		 
0.0 b
156.0 c
0.0 b
153.6 c 		 
0.0 b
155.5 c 		   
B3LYPultrafine        
0.0 b
175.9 c 		 
0.0 b
158.0 c 		           
0.0 b
155.5 c 		   
0.0 b
153.6 c 		       
B3PW91 284.5 a
0.0 b
155.3 c 		367.9 a
0.0 b
161.9 c 		367.9 a
0.0 b
161.9 c
0.0 b
160.6 c
0.0 b
176.4 c
0.0 b
165.2 c
0.0 b
159.3 c
0.0 b
175.8 c
0.0 b
160.4 c
0.0 b
162.0 c 		331.5 a
0.0 b 		 
0.0 b
166.3 c
0.0 b
156.9 c 		  327.6 a
0.0 b 		328.9 a
0.0 b 		 
0.0 b
156.8 c 		327.9 a
0.0 b 		328.8 a
0.0 b
mPW1PW91 282.1 a
0.0 b
151.3 c 		368.4 a
0.0 b
159.7 c 		368.4 a
0.0 b
159.7 c 		336.3 a
0.0 b
158.6 c
0.0 b
175.6 c 		335.5 a
0.0 b
164.1 c 		327.6 a
0.0 b
158.3 c
0.0 b
175.3 c
0.0 b
159.7 c 		339.0 a
0.0 b
161.2 c 		331.9 a
0.0 b 		336.5 a
0.0 b
0.0 b
165.7 c 		335.6 a
0.0 b
156.2 c 		  328.6 a
0.0 b 		329.4 a
0.0 b 		 
0.0 b
153.3 c 		328.9 a
0.0 b 		329.3 a
0.0 b
M06-2X 263.5 a
0.0 b 		350.3 a
0.0 b 		350.3 a
0.0 b
136.1 c 		324.8 a
0.0 b 		324.9 a
0.0 b
157.9 c 		323.8 a
0.0 b 		317.0 a
0.0 b 		337.9 a
0.0 b 		334.2 a
0.0 b 		328.8 a
0.0 b 		321.8 a
0.0 b 		323.9 a
0.0 b 		334.7 a
0.0 b 		324.4 a
0.0 b 		  320.3 a
0.0 b 		319.1 a
0.0 b 		    320.6 a
0.0 b 		319.1 a
0.0 b
PBEPBE
0.0 b
171.9 c
0.0 b
172.1 c
0.0 b
172.1 c
0.0 b
171.1 c
0.0 b
182.1 c
0.0 b
171.2 c
0.0 b
164.2 c
0.0 b
180.6 c
0.0 b
165.6 c
0.0 b
167.1 c 		321.8 a
0.0 b 		 
0.0 b
171.1 c
0.0 b
160.8 c 		   
0.0 b
158.6 c 		 
0.0 b
160.8 c 		   
PBEPBEultrafine        
0.0 b
182.1 c 		                               
PBE1PBE 282.4 a
0.0 b 		368.1 a
0.0 b 		368.1 a
0.0 b 		336.5 a
0.0 b 		335.9 a
0.0 b
175.9 c 		335.9 a
0.0 b 		326.8 a
0.0 b 		  344.2 a
0.0 b 		338.0 a
0.0 b 		330.4 a
0.0 b 		335.5 a
0.0 b 		  334.4 a
0.0 b 		  327.6 a
0.0 b 		327.9 a
0.0 b 		    327.9 a
0.0 b 		327.8 a
0.0 b
HSEh1PBE 283.0 a
0.0 b 		369.7 a
0.0 b
160.6 c 		369.7 a
0.0 b 		337.2 a
0.0 b
0.0 b
175.9 c 		  327.5 a
0.0 b
158.4 c 		    339.2 a
0.0 b 		331.5 a
0.0 b 		336.4 a
0.0 b 		  335.5 a
0.0 b
156.1 c 		  328.4 a
0.0 b 		329.0 a
0.0 b 		    328.7 a
0.0 b 		328.9 a
0.0 b
TPSSh 281.3 a
0.0 b 		      325.2 a
0.0 b
183.1 c 		 
0.0 b
166.3 c 		   
0.0 b
169.1 c 		320.5 a
0.0 b 		  332.5 a
0.0 b
0.0 b
163.7 c 		    317.9 a
0.0 b 		318.9 a
0.0 b 		    317.8 a
0.0 b
wB97X-D 278.8 a
0.0 b 		370.2 a
0.0 b 		370.2 a
0.0 b
158.2 c 		336.6 a
0.0 b 		338.2 a
0.0 b
174.2 c 		337.3 a
0.0 b 		329.0 a
0.0 b
157.1 c 		  347.2 a
0.0 b
158.3 c 		341.0 a
0.0 b 		334.1 a
0.0 b 		338.4 a
0.0 b
156.1 c
0.0 b
167.9 c 		338.2 a
0.0 b
155.9 c 		336.1 a
0.0 b 		330.8 a
0.0 b 		332.2 a
0.0 b
154.4 c 		333.4 a
0.0 b 		  331.0 a
0.0 b 		332.1 a
0.0 b
B97D3 294.8 a
0.0 b
0.0 b
170.7 c 		   
0.0 b
181.8 c 		 
0.0 b
164.4 c 		 
0.0 b
166.1 c 		 
0.0 b
161.8 c
0.0 b
163.0 c 		 
0.0 b
162.0 c 		   
0.0 b
160.0 c 		      326.3 a
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 293.1 a
0.0 b
111.1 c 		370.9 a
0.0 b
146.1 c 		370.9 a
0.0 b
146.1 c 		330.5 a
0.0 b
140.3 c
0.0 b
159.9 c
0.0 b
152.3 c 		320.6 a
0.0 b
0.0 b
165.1 c
0.0 b
147.0 c 		335.9 a
0.0 b
147.1 c 		325.2 a
0.0 b
0.0 b
145.7 c
0.0 b
155.1 c 		330.4 a
0.0 b
141.4 c 		326.1 a
0.0 b
0.0 b
146.8 c 		321.5 a
0.0 b 		 
0.0 b
141.4 c 		  321.0 a
0.0 b
MP2=FULL 293.1 a
0.0 b
111.2 c 		370.8 a
0.0 b
146.0 c 		370.8 a
0.0 b
146.0 c 		330.5 a
0.0 b
140.2 c
0.0 b
160.2 c 		332.4 a
0.0 b
152.7 c 		321.9 a
0.0 b
147.5 c
0.0 b
165.0 c
0.0 b
146.8 c 		341.9 a
0.0 b
148.4 c 		327.3 a
0.0 b 		 
0.0 b
155.2 c 		332.5 a
0.0 b
141.6 c 		327.9 a
0.0 b 		  325.2 a
0.0 b 		323.4 a
0.0 b 		    324.9 a
0.0 b
MP3         320.7 a
0.0 b 		  314.8 a
0.0 b 		      324.4 a
0.0 b 		324.7 a
0.0 b 		345.5 a
0.0 b 		328.2 a
0.0 b 		          326.1 a
0.0 b 		320.9 a
0.0 b
MP3=FULL   344.8 a
0.0 b 		344.8 a
0.0 b 		310.3 a
0.0 b 		322.3 a
0.0 b
152.8 c 		323.9 a
0.0 b 		316.2 a
0.0 b
141.2 c 		341.9 a
0.0 b 		339.8 a
0.0 b 		338.5 a
0.0 b 		326.6 a
0.0 b 		325.2 a
0.0 b 		346.2 a
0.0 b 		330.4 a
0.0 b 		  326.0 a
0.0 b 		325.5 a
0.0 b 		    327.0 a
0.0 b 		325.2 a
0.0 b
MP4 NC
NC
0.0 b
158.6 c 		   
0.0 b
169.5 c 		     
0.0 b
157.3 c 		                       
B2PLYP 287.7 a
0.0 b 		     
0.0 b
171.0 c 		               
0.0 b
151.3 c 		             
B2PLYP=FULL 287.7 a
0.0 b 		                                       
B2PLYP=FULLultrafine 287.7 a
0.0 b 		      337.3 a
0.0 b 		              350.7 a
0.0 b 		337.2 a
0.0 b 		    329.6 a
0.0 b 		       
Configuration interaction CID   359.3 a
0.0 b
133.0 c 		359.3 a
0.0 b 		326.5 a
0.0 b 		335.4 a
0.0 b
159.3 c 		    354.2 a
0.0 b 		  NC
NC		 337.6 a
0.0 b 		  358.0 a
0.0 b 		341.4 a
0.0 b 		          339.2 a
0.0 b 		334.5 a
0.0 b
CISD   361.2 a
0.0 b
137.2 c 		361.2 a
0.0 b 		328.1 a
0.0 b 		337.1 a
0.0 b
161.7 c 		    355.7 a
0.0 b 		    338.2 a
0.0 b 		  359.3 a
0.0 b 		342.0 a
0.0 b 		          339.4 a
0.0 b 		334.9 a
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		 349.7 a
0.0 b
137.4 c 		349.7 a
0.0 b 		315.0 a
0.0 b
133.1 c 		326.3 a
0.0 b
159.5 c 		327.5 a
0.0 b
152.0 c 		318.2 a
0.0 b
146.6 c 		344.8 a
0.0 b
165.3 c 		342.8 a
0.0 b
148.3 c 		335.6 a
0.0 b
149.3 c 		326.1 a
0.0 b 		327.9 a
0.0 b
0.0 b
156.9 c 		330.9 a
0.0 b
143.5 c 		  325.3 a
0.0 b 		322.9 a
0.0 b 		    326.1 a
0.0 b 		322.4 a
0.0 b
QCISD(T)        
0.0 b
160.0 c 		          319.6 a
0.0 b 		   
0.0 b
143.7 c 		    316.0 a
0.0 b 		      315.4 a
0.0 b
QCISD(T)=FULL             313.5 a
0.0 b 		      322.0 a
0.0 b 		      322.9 a
0.0 b 		  320.2 a
0.0 b 		318.6 a
0.0 b 		    319.8 a
0.0 b
Coupled Cluster CCD NC
NC		 346.4 a
0.0 b
128.3 c 		346.4 a
0.0 b 		312.1 a
0.0 b
123.5 c 		322.1 a
0.0 b
152.9 c 		323.5 a
0.0 b
145.9 c 		315.7 a
0.0 b
141.2 c 		341.6 a
0.0 b
158.8 c 		339.6 a
0.0 b
142.2 c 		332.9 a
0.0 b
143.6 c 		324.5 a
0.0 b 		325.3 a
0.0 b 		346.0 a
0.0 b
150.3 c 		328.6 a
0.0 b
138.3 c 		  324.9 a
0.0 b 		321.7 a
0.0 b 		    325.6 a
0.0 b 		 
CCSD         323.8 a
0.0 b
155.9 c 		325.0 a
0.0 b 		316.3 a
0.0 b 		343.1 a
0.0 b 		340.9 a
0.0 b
145.3 c 		333.8 a
0.0 b 		324.8 a
0.0 b 		326.0 a
0.0 b 		347.0 a
0.0 b 		329.3 a
0.0 b
140.9 c 		326.5 a
0.0 b 		324.3 a
0.0 b 		321.8 a
0.0 b 		    325.1 a
0.0 b 		 
CCSD=FULL         325.5 a
0.0 b 		        340.1 a
0.0 b 		327.3 a
0.0 b 		326.7 a
0.0 b 		347.7 a
0.0 b 		331.7 a
0.0 b 		  325.1 a
0.0 b 		326.0 a
0.0 b 		    326.1 a
0.0 b 		325.7 a
0.0 b
CCSD(T)         319.4 a
0.0 b
159.0 c 		320.8 a
0.0 b 		312.0 a
0.0 b 		 
0.0 b
147.9 c 		328.3 a
0.0 b 		319.3 a
0.0 b 		    324.0 a
0.0 b
142.7 c 		320.7 a
0.0 b 		318.4 a
0.0 b 		315.8 a
0.0 b 		316.4 a
0.0 b 		  319.4 a
0.0 b 		315.2 a
0.0 b
CCSD(T)=FULL         321.2 a
0.0 b 		          321.7 a
0.0 b 		    326.3 a
0.0 b 		322.6 a
0.0 b 		319.3 a
0.0 b 		320.0 a
0.0 b 		318.4 a
0.0 b 		  320.4 a
0.0 b 		319.6 a
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 336.7 a
0.0 b
139.9 c 		346.9 a
0.0 b
181.7 c 		338.3 a
0.0 b
118.0 c 		351.8 a
0.0 b
157.4 c 		354.5 a
0.0 b
119.4 c 		354.7 a
0.0 b
119.0 c 		    365.2 a
0.0 b
151.0 c
density functional B1B95
0.0 b
157.5 c
0.0 b
178.5 c 		            328.8 a
0.0 b
B3LYP 309.1 a
0.0 b
162.0 c
0.0 b
183.4 c 		311.7 a
0.0 b
147.3 c
0.0 b
166.2 c
0.0 b
147.8 c
0.0 b
148.3 c 		   
0.0 b
155.4 c
B3PW91                 333.3 a
0.0 b
mPW1PW91                 334.0 a
0.0 b
M06-2X                 322.5 a
0.0 b
PBEPBE                
0.0 b
160.8 c
PBE1PBE                 332.6 a
0.0 b
HSEh1PBE                 333.8 a
0.0 b
wB97X-D 310.9 a
0.0 b 		318.9 a
0.0 b 		314.2 a
0.0 b 		324.0 a
0.0 b 		331.4 a
0.0 b 		331.9 a
0.0 b 		    336.7 a
0.0 b
Moller Plesset perturbation MP2 309.4 a
0.0 b
145.3 c 		314.3 a
0.0 b
172.4 c 		310.1 a
0.0 b
131.2 c 		314.6 a
0.0 b
156.4 c 		327.4 a
0.0 b
129.4 c 		327.3 a
0.0 b
129.5 c 		    328.1 a
0.0 b
141.8 c
MP2=FULL                 329.1 a
0.0 b
MP3                 326.5 a
0.0 b
MP3=FULL                 327.5 a
0.0 b
Configuration interaction CID                 339.7 a
0.0 b
CISD                 340.3 a
0.0 b
Quadratic configuration interaction QCISD                 328.8 a
0.0 b
QCISD(T)                 322.1 a
0.0 b
QCISD(T)=FULL                 323.3 a
0.0 b
Coupled Cluster CCD                 326.8 a
0.0 b
CCSD                 327.3 a
0.0 b
CCSD=FULL                 328.4 a
0.0 b
CCSD(T)                 321.8 a
0.0 b
CCSD(T)=FULL                 322.9 a
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.