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IV.A.4. (XIV.F.)

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

Isomers of C3H4O

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 G1 NC
NC
NC
G2MP2 NC
NC
NC
G2 NC
NC
NC
G3 NC
NC
NC
G3B3 0.1 a
119.1 b
86.2 c
0.0 d
G3MP2 0.8 a
123.6 b
89.3 c
0.0 d
101.1 e
CBS-Q NC
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
hartree fock HF NC
NC
NC		 14.2 a
130.2 b
109.9 c
0.0 d
112.0 e 		NC
NC
NC		 NC
NC
NC		 -6.5 a
148.4 b
87.8 c
0.0 d
133.1 e 		NC
NC
NC		 -13.6 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 		-8.1 a
121.7 b
93.9 c
0.0 d
112.8 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		   NC
NC
NC
density functional LSDA 42.4 a
212.6 b
46.6 c
0.0 d
143.2 e 		36.9 a
196.3 b
82.0 c
0.0 d
126.9 e 		36.9 a
196.3 b
82.0 c
0.0 d
126.9 e 		3.8 a
161.1 b
64.7 c
0.0 d
98.8 e 		15.8 a
177.3 b
61.3 c
0.0 d
114.8 e 		15.9 a
166.9 b
61.1 c
0.0 d
104.7 e 		9.0 a
148.1 b
58.8 c
0.0 d
93.9 e 		23.7 a
177.1 b
72.2 c
0.0 d
121.5 e 		22.6 a
160.7 b
70.6 c
0.0 d
105.6 e 		24.5 a
167.0 b
65.3 c
0.0 d
107.7 e 		    19.0 a
169.1 b
65.6 c
0.0 d
105.9 e 		19.0 a
150.8 b
68.6 c
0.0 d
98.1 e 		11.3 a
144.8 b
61.5 c
0.0 d
93.0 e 		  19.0 a
150.8 b
68.6 c
0.0 d
98.1 e
SVWN   36.9 a
196.3 b
82.0 c
0.0 d
127.0 e 		    15.8 a
177.3 b
61.3 c
0.0 d
114.8 e 		  9.0 a
148.1 b
58.7 c
0.0 d
93.9 e 		                   
BLYP 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
B1B95 30.8 a
180.1 b
48.2 c
0.0 d 		29.1 a
177.4 b
89.8 c
0.0 d 		29.1 a
177.4 b
89.8 c
0.0 d 		-3.4 a
144.8 b
72.8 c
0.0 d 		  10.6 a
159.3 b
69.8 c
0.0 d 		4.5 a
143.9 b
68.4 c
0.0 d
103.7 e 		16.5 a
169.9 b
79.6 c
0.0 d 		15.5 a
153.8 b
77.9 c
0.0 d 		19.1 a
159.3 b
74.8 c
0.0 d 		    13.5 a
162.1 b
75.1 c
0.0 d 		13.2 a
145.3 b
76.6 c
0.0 d 		6.7 a
140.7 b
70.4 c
0.0 d 		  13.2 a
145.3 b
76.6 c
0.0 d
B3LYP NC
NC
NC
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
NC
NC		   3.4 a
139.4 b
91.9 c
0.0 d
103.9 e 		NC
NC		 NC
NC
NC		 NC
NC
NC		 4.7 a
135.6 b
92.0 c
0.0 d
100.8 e 		NC
NC
NC
B3LYPultrafine         NC
NC		                        
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
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
M06-2X         8.0 a
151.1 b
72.1 c
0.0 d
118.6 e 		                       
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
HSEh1PBE         9.8 a
172.1 b
70.5 c
0.0 d 		                       
Moller Plesset perturbation MP2FC 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
79.1 c
0.0 d
135.8 e 		NC
NC
NC		 -4.9 a
121.5 b
77.9 c
0.0 d
115.8 e 		NC
NC
NC		 NC
NC
NC		 NC
NC
NC		   3.2 a
120.7 b
87.4 c
0.0 d
120.6 e 		NC
NC
NC		 NC
NC		 NC
NC
NC		   NC
NC
MP2FU 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		        
MP4         NC
NC		                        
B2PLYP         3.2 a
158.9 b
84.6 c
0.0 d
129.0 e 		  -4.6 a
132.0 b
82.6 c
0.0 d
107.1 e 		                   
Configuration interaction CID   NC
NC		     NC
NC
NC		                        
CISD   NC
NC		     NC
NC
NC		                        
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		        
Coupled Cluster CCD NC
NC		 NC
NC		   NC
NC		 NC
NC
NC		 NC
NC		 NC
NC		 NC
NC		 NC
NC		       NC
NC		        
CCSD(T)         NC
NC		                        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -90044.5 a
-89929.4 c
-89914.8 e 		-90276.4 a
-90181.5 c
-90114.7 e 		-90069.8 a
-89952.8 c
-89962.0 e 		-90312.0 a
-90210.6 c
-90175.1 e 		NC
NC
NC		 NC
NC
NC
density functional B1B95 -13.5 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 -92348.7 a
-92255.4 c
-92229.3 e 		-92493.0 a
-92413.9 c
-92358.8 e 		-92378.8 a
-92277.7 c
-92275.1 e 		-92533.5 a
-92445.5 c
-92418.5 e 		NC
NC
NC		 NC
NC
NC
Moller Plesset perturbation MP2FC -90959.0 a
-90853.7 c
-90821.1 e 		-91652.7 a
-91578.4 c
-91500.5 e 		-91091.4 a
-90979.2 c
-90968.1 e 		-91784.4 a
-91702.0 c
-91652.9 e 		NC
NC
NC		 NC
NC
NC
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* 9.9 a
126.6 b
85.9 c
0.0 d
117.3 e 		  10.7 a
128.7 b
87.3 c
0.0 d
117.4 e 		    10.7 a
128.7 b
87.3 c
0.0 d
117.4 e
MP2FC// B3LYP/6-31G*
84.9 c
0.0 d
116.2 e 		10.7 a
147.6 b
89.5 c
0.0 d
133.3 e 		8.2 a
123.4 b
86.5 c
0.0 d
116.6 e 		    8.2 a
123.4 b
86.5 c
0.0 d
116.6 e
MP2FC// MP2FC/6-31G*     6.9 a
86.8 c
0.0 d
115.1 e 		-1.2 a
86.6 c
0.0 d 		5.4 a
86.3 c
0.0 d
111.0 e 		6.9 a
86.8 c
0.0 d
115.1 e
MP4// HF/6-31G* 7.4 a
134.6 b
88.2 c
0.0 d
117.2 e 		  8.1 a
136.2 b
89.8 c
0.0 d
116.6 e 		    8.1 a
136.2 b
89.8 c
0.0 d
116.6 e
MP4// B3LYP/6-31G*   8.6 a
157.9 b
92.4 c
0.0 d
133.6 e 		6.4 a
132.6 b
89.4 c
0.0 d
116.8 e 		    6.4 a
132.6 b
89.4 c
0.0 d
116.8 e
MP4// MP2/6-31G*     5.4 a
90.1 c
0.0 d
115.6 e 		    5.4 a
90.1 c
0.0 d
115.6 e
Coupled Cluster CCSD// B3LYP/6-31G*
82.0 c
0.0 d
105.0 e 		         
CCSD(T)// B3LYP/6-31G*
83.8 c
0.0 d
105.4 e 		         
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC		    
NC
NC
CCSD// MP2FC/6-31G*       -10.2 a
83.2 c
0.0 d 		-3.9 a
83.3 c
0.0 d
98.8 e 		 
CCSD(T)// MP2FC/6-31G*       -9.8 a
85.2 c
0.0 d 		-3.4 a
85.2 c
0.0 d
99.1 e 		 
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.