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

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

Isomers of C2H4O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHO 75070 Acetaldehyde 0.0 sketch of Acetaldehyde
b C2H4O 75218 Ethylene oxide 120.1 sketch of Ethylene oxide
c CH2CHOH 557755 ethenol   sketch of ethenol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
122.5 b
G2MP2 0.0 a
120.8 b
G2 0.0 a
121.6 b
1809.2 c
G3 0.0 a
122.2 b
2171.4 c
G3B3 0.0 a
120.5 b
G3MP2 0.0 a
122.9 b
44.4 c
CBS-Q 0.0 a
120.8 b
1829.4 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
51.0 b
77.0 c 		0.0 a
147.4 b
37.7 c 		0.0 a
147.4 b
37.7 c 		0.0 a
158.7 b
42.0 c 		0.0 a
133.8 b
74.1 c 		0.0 a
133.6 b
60.5 c 		0.0 a
135.1 b
55.1 c 		0.0 a
140.2 b
73.5 c 		0.0 a
138.4 b
56.3 c 		0.0 a
132.9 b
60.8 c 		0.0 a
134.3 b
54.8 c 		0.0 a
137.2 b
54.6 c 		0.0 a
140.2 b
58.7 c 		0.0 a
134.2 b
53.5 c 		0.0 a
134.2 b
53.0 c 		0.0 a
136.8 b
54.2 c 		0.0 a
133.3 b
52.7 c 		0.0 a
134.2 b
53.5 c
density functional LSDA 0.0 a
38.3 b
55.9 c 		0.0 a
125.1 b
43.2 c 		0.0 a
125.1 b
43.2 c 		0.0 a
125.0 b
45.7 c 		0.0 a
95.0 b
52.8 c 		0.0 a
95.2 b
41.3 c 		0.0 a
97.0 b
37.2 c 		0.0 a
105.4 b
52.2 c 		0.0 a
104.1 b
35.2 c 		0.0 a
92.2 b
37.7 c 		    0.0 a
99.8 b
36.5 c 		0.0 a
97.1 b
30.4 c 		  0.0 a
95.1 b
30.4 c 		  0.0 a
97.1 b
30.4 c
SVWN   0.0 a
125.1 b
43.2 c 		    0.0 a
95.0 b
52.8 c 		  0.0 a
97.0 b
37.2 c 		                     
BLYP 0.0 a
60.9 b
67.9 c 		0.0 a
138.2 b
56.2 c 		0.0 a
138.2 b
56.2 c 		0.0 a
139.9 b
57.0 c 		0.0 a
122.0 b
67.3 c 		0.0 a
121.9 b
56.0 c 		0.0 a
123.8 b
50.3 c 		0.0 a
131.9 b
65.0 c 		0.0 a
130.4 b
49.5 c 		0.0 a
120.1 b
52.4 c 		    0.0 a
126.7 b
50.6 c 		0.0 a
125.2 b
45.3 c 		  0.0 a
121.0 b 		  0.0 a
125.2 b
45.3 c
B1B95 0.0 a
47.0 b
70.8 c 		0.0 a
126.1 b
49.1 c 		0.0 a
126.1 b
49.1 c 		0.0 a
129.7 b
50.6 c 		0.0 a
102.9 b
57.9 c 		0.0 a
103.1 b
51.9 c 		0.0 a
104.5 b
47.3 c 		0.0 a
111.3 b
63.7 c 		0.0 a
109.9 b
47.0 c 		0.0 a
100.5 b 		    0.0 a
108.0 b
48.5 c 		0.0 a
103.1 b
36.0 c 		  0.0 a
103.4 b 		  0.0 a
103.1 b
36.0 c
B3LYP 0.0 a
56.0 b
69.9 c 		0.0 a
138.4 b
51.9 c 		0.0 a
138.4 b
51.9 c 		0.0 a
141.3 b
52.9 c 		0.0 a
119.9 b
66.6 c 		0.0 a
119.8 b
54.7 c 		0.0 a
121.6 b
49.3 c 		0.0 a
129.1 b
64.7 c 		0.0 a
127.6 b
48.4 c 		0.0 a
118.2 b
51.6 c 		0.0 a
121.4 b 		0.0 a
127.1 b
47.1 c 		0.0 a
124.7 b
50.1 c 		0.0 a
122.5 b
44.4 c 		  0.0 a
120.2 b
43.1 c 		0.0 a
120.5 b
42.7 c 		0.0 a
122.5 b
44.4 c
B3LYPultrafine         0.0 a
119.9 b
66.5 c 		 
NC
NC		                      
B3PW91 0.0 a
52.1 b
72.4 c 		0.0 a
131.5 b
49.9 c 		0.0 a
131.5 b
49.9 c 		0.0 a
134.2 b
51.9 c 		0.0 a
109.7 b
65.1 c 		0.0 a
109.6 b
52.9 c 		0.0 a
110.7 b
48.5 c 		0.0 a
117.6 b
64.5 c 		0.0 a
116.2 b
47.7 c 		0.0 a
107.6 b
50.2 c 		    0.0 a
114.0 b
49.8 c 		0.0 a
110.3 b
43.7 c 		  0.0 a
109.6 b 		  0.0 a
110.3 b
43.7 c
mPW1PW91 0.0 a
49.6 b
72.5 c 		0.0 a
129.8 b
45.3 c 		0.0 a
129.7 b
48.5 c 		0.0 a
133.0 b
50.9 c 		0.0 a
107.9 b
61.9 c 		0.0 a
107.8 b
49.4 c 		0.0 a
109.1 b
45.0 c 		0.0 a
115.8 b
61.7 c 		0.0 a
114.4 b
47.7 c 		0.0 a
105.8 b
50.0 c 		    0.0 a
112.5 b
46.7 c 		0.0 a
108.7 b
40.6 c 		  0.0 a
108.3 b 		  0.0 a
108.7 b
40.6 c
M06-2X         0.0 a
100.7 b
58.6 c 		                         
PBEPBE 0.0 a
53.1 b
68.8 c 		0.0 a
128.3 b
53.9 c 		0.0 a
128.3 b
54.0 c 		0.0 a
131.0 b
55.9 c 		0.0 a
107.7 b
65.2 c 		0.0 a
107.6 b
53.3 c 		0.0 a
109.3 b
48.7 c 		0.0 a
116.4 b
64.3 c 		0.0 a
115.0 b
47.8 c 		0.0 a
104.9 b
49.9 c 		0.0 a
107.8 b 		  0.0 a
112.2 b
49.4 c 		0.0 a
108.8 b
43.2 c 		  0.0 a
106.8 b 		0.0 a
106.8 b 		0.0 a
108.8 b
43.2 c
PBEPBEultrafine         0.0 a
107.7 b 		                         
HSEh1PBE         0.0 a
107.6 b
65.0 c 		                         
Moller Plesset perturbation MP2FC 0.0 a
101.3 b
108.2 c 		0.0 a
153.6 b
62.9 c 		0.0 a
153.6 b
62.9 c 		0.0 a
155.1 b
63.3 c 		0.0 a
118.8 b
71.6 c 		0.0 a
118.3 b
61.9 c 		0.0 a
117.9 b
55.3 c 		0.0 a
126.3 b
73.7 c 		0.0 a
124.1 b
54.8 c 		0.0 a
112.7 b
55.3 c 		  0.0 a
123.2 b
53.3 c 		0.0 a
127.6 b
58.0 c 		0.0 a
113.3 b
45.8 c 		  0.0 a
119.1 b
48.8 c 		  0.0 a
113.3 b
45.8 c
MP2FU   0.0 a
153.5 b
62.8 c 		    0.0 a
118.6 b
71.5 c 		0.0 a
118.2 b
61.8 c 		0.0 a
117.7 b
55.3 c 		0.0 a
125.9 b
73.3 c 		0.0 a
123.6 b
54.5 c 		      0.0 a
127.5 b
58.0 c 		         
MP3         0.0 a
115.6 b
1245.9 c 		                         
MP4         0.0 a
124.4 b
73.1 c 		                         
B2PLYP         0.0 a
121.9 b
69.7 c 		  0.0 a
122.6 b
32.7 c 		                     
Configuration interaction CID         0.0 a
118.9 b
67.9 c 		                         
CISD         0.0 a
120.3 b
69.0 c 		                         
Quadratic configuration interaction QCISD   0.0 a
147.7 b
53.3 c 		    0.0 a
122.7 b
68.4 c 		0.0 a
121.6 b
59.6 c 		0.0 a
121.5 b
53.7 c 		0.0 a
130.0 b
71.9 c 		0.0 a
127.4 b
55.3 c 		      0.0 a
131.2 b
58.4 c 		         
QCISD(T)         0.0 a
121.8 b
67.5 c 		                         
Coupled Cluster CCD         0.0 a
118.2 b
65.1 c 		              0.0 a
126.6 b
54.6 c 		         
CCSD         0.0 a
121.1 b
66.6 c 		                         
CCSD(T)         0.0 a
121.3 b
67.0 c 		0.0 a
120.5 b 		                       
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
146.1 b
48.7 c 		0.0 a
125.1 b
81.4 c 		0.0 a
148.3 b
42.4 c 		0.0 a
132.7 b
71.4 c 		0.0 a
154.8 b
36.6 c 		0.0 a
154.7 b
36.8 c
density functional B1B95 0.0 a
111.0 b
48.1 c 		0.0 a
89.7 b
63.6 c 		       
B3LYP 0.0 a
124.7 b
50.9 c 		0.0 a
110.8 b
67.6 c 		0.0 a
130.5 b
47.8 c 		0.0 a
119.9 b
61.8 c 		0.0 a
136.0 b
42.0 c 		0.0 a
136.2 b
42.5 c
Moller Plesset perturbation MP2FC 0.0 a
139.3 b
63.1 c 		0.0 a
110.0 b
77.7 c 		0.0 a
141.9 b
58.0 c 		0.0 a
116.5 b
68.2 c 		0.0 a
150.3 b
52.0 c 		0.0 a
150.2 b
52.3 c
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 a
112.9 b
47.2 c 		0.0 a
128.4 b 		0.0 a
114.0 b
45.4 c 		0.0 a
121.7 b 		0.0 a
112.2 b 		0.0 a
114.0 b
45.4 c
MP2FC// B3LYP/6-31G* 0.0 a
111.7 b
47.4 c 		0.0 a
127.0 b
58.1 c 		0.0 a
112.7 b
45.6 c 		0.0 a
119.1 b 		0.0 a
110.8 b 		0.0 a
112.7 b
45.6 c
MP2FC// MP2FC/6-31G* 0.0 a
111.4 b 		0.0 a
127.3 b 		0.0 a
112.5 b
44.3 c 		0.0 a
119.3 b
47.6 c 		0.0 a
110.6 b
43.3 c 		0.0 a
112.5 b
44.3 c
MP4// HF/6-31G* 0.0 a
118.4 b
51.2 c 		0.0 a
132.5 b 		0.0 a
119.9 b
48.8 c 		    0.0 a
119.9 b
48.8 c
MP4// B3LYP/6-31G*   0.0 a
132.3 b
62.2 c 		0.0 a
118.3 b
49.1 c 		    0.0 a
118.3 b
49.1 c
MP4// MP2/6-31G* 0.0 a
116.7 b 		  0.0 a
118.3 b
47.8 c 		    0.0 a
118.3 b
47.8 c
Coupled Cluster CCSD// HF/6-31G* 0.0 a
117.7 b 		0.0 a
131.2 b 		0.0 a
118.7 b 		0.0 a
125.3 b 		  0.0 a
118.7 b
CCSD(T)// HF/6-31G* 0.0 a
117.6 b 		0.0 a
132.3 b 		0.0 a
118.7 b 		0.0 a
125.6 b 		  0.0 a
118.7 b
CCSD// B3LYP/6-31G* 0.0 a
116.1 b
47.6 c 		0.0 a
129.2 b 		0.0 a
117.0 b 		    0.0 a
117.0 b
CCSD(T)// B3LYP/6-31G* 0.0 a
115.8 b
46.8 c 		0.0 a
130.1 b 		0.0 a
116.8 b
44.3 c 		    0.0 a
116.8 b
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
116.9 b
45.2 c 		    0.0 a
116.9 b
45.2 c
CCSD// MP2FC/6-31G* 0.0 a
115.5 b 		0.0 a
129.2 b 		0.0 a
116.5 b 		0.0 a
122.1 b
46.6 c 		0.0 a
114.6 b
42.4 c 		0.0 a
116.5 b
CCSD(T)// MP2FC/6-31G* 0.0 a
115.4 b 		0.0 a
130.5 b 		0.0 a
116.6 b 		0.0 a
122.4 b
46.4 c 		0.0 a
114.5 b
41.8 c 		0.0 a
116.6 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.