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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C2H5O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHOH 2348461 1-hydroxy-ethyl radical   sketch of 1-hydroxy-ethyl radical
b CH2CH2OH 4422542 2-hydroxy ethyl radical   sketch of 2-hydroxy ethyl radical
c CH3OCH2 16520040 methoxymethyl radical   sketch of methoxymethyl radical
d CH3CH2O 2154509 Ethoxy radical 0.0 sketch of Ethoxy radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3
-30.0 b
-14.0 c
0.0 d
PM6
222.3 b
composite G1 -36.9 a
174.9 b
14.4 c
0.0 d
G2MP2 -40.6 a
171.7 b
11.2 c
0.0 d
G2 -38.5 a
145.5 b
13.7 c
0.0 d
G3 -39.5 a
144.1 b
15.3 c
0.0 d
G3B3 -32.8 a
136.1 b
22.7 c
0.0 d
G3MP2
0.0 d
G4 -31.8 a
136.4 b
23.1 c
0.0 d
CBS-Q -39.8 a
144.9 b
14.6 c
0.0 d

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 daug-cc-pVTZ
hartree fock HF 103.8 a
341.9 b
116.4 c
0.0 d
42.5 a
246.7 b
75.8 c
0.0 d
42.5 a
246.7 b
75.8 c
0.0 d
33.4 a
237.4 b
91.1 c
0.0 d
26.2 a
233.4 b
65.4 c
0.0 d
12.6 a
219.2 b
64.0 c
0.0 d
6.2 a
210.4 b
59.7 c
0.0 d
23.9 a
229.8 b
62.5 c
0.0 d
8.1 a
212.8 b
60.0 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
  a
  b
  c
  a   a
  b
  c
  a
  b
  c
  a   a
  b
  c
ROHF   50.8 a
246.7 b
75.8 c
0.0 d
50.8 a
246.7 b
75.8 c
0.0 d
42.3 a
237.4 b
91.1 c
0.0 d
36.5 a
233.4 b
65.4 c
0.0 d
23.0 a
219.2 b
64.0 c
0.0 d
30.5 a
225.3 b
61.4 c
0.0 d
34.4 a
229.8 b
62.5 c
0.0 d
18.7 a
212.8 b
60.0 c
0.0 d
    NC
NC
  a
  b
  c
  a
  b
  c
  a   a
  b
  c
  a
  b
  c
  a  
density functional LSDA   a
  b
  c
  a
  b
  c
  a
  b
  c
-20.4 a
196.9 b
33.6 c
0.0 d
-28.2 a
188.9 b
13.9 c
0.0 d
-38.8 a
177.9 b
14.0 c
0.0 d
-43.2 a
167.7 b
15.4 c
0.0 d
-29.5 a
186.3 b
16.6 c
0.0 d
-44.8 a
170.0 b
14.1 c
0.0 d
-43.2 a
171.7 b
7.3 c
0.0 d
  NC
NC
-43.1 a
171.6 b
9.9 c
0.0 d
-48.8 a
162.9 b
9.9 c
0.0 d
  -48.7 a
159.6 b
13.9 c
0.0 d
-50.7 a
159.1 b
10.0 c
0.0 d
   
BLYP 27.9 a
26.6 c
0.0 d
  a
  b
  c
  a
  b
  c
-0.7 a
41.5 b
39.3 c
0.0 d
  a
  b
  c
  a
  b
  c
-26.8 a
174.2 b
21.6 c
0.0 d
-14.2 a
192.3 b
21.8 c
0.0 d
-27.9 a
177.9 b
19.9 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
-31.6 a
171.6 b
16.5 c
0.0 d
  NC NC    
B1B95 41.8 a
297.9 b
51.7 c
0.0 d
  a
  b
  c
  a
  b
  c
0.2 a
213.3 b
53.5 c
0.0 d
  a
  b
  c
  a
  b
  c
-28.4 a
181.5 b
27.9 c
0.0 d
-12.9 a
200.5 b
29.7 c
0.0 d
-28.4 a
184.2 b
27.2 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
  a
  b
  c
  -32.8 a
174.8 b
27.9 c
0.0 d
-34.7 a
174.1 b
21.4 c
0.0 d
   
B3LYP 42.5 a
291.0 b
46.2 c
0.0 d
  a
  b
  c
  a
  b
  c
1.5 a
209.7 b
48.1 c
0.0 d
  a
  b
  c
  a
  b
  c
-27.0 a
177.7 b
24.9 c
0.0 d
-12.8 a
196.2 b
26.1 c
0.0 d
-27.5 a
180.8 b
23.8 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
-31.5 a
174.5 b
19.4 c
0.0 d
-33.4 a
0.0 d
-32.6 a
170.0 b
24.1 c
0.0 d
-34.0 a
170.3 b
18.8 c
0.0 d
-34.8 a
0.0 d
 
B3LYPultrafine   NC       a
  b
  c
NC NC NC       NC NC NC   NC -34.0 a
2.0 b
18.8 c
0.0 d
   
B3PW91 44.0 a
294.1 b
53.7 c
0.0 d
  a
  b
  c
  a
  b
  c
-1.4 a
208.1 b
52.1 c
0.0 d
  a
  b
  c
  a
  b
  c
-30.5 a
175.8 b
26.7 c
0.0 d
-15.1 a
194.4 b
28.7 c
0.0 d
-30.6 a
178.3 b
26.2 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
-34.8 a
172.1 b
21.6 c
0.0 d
  NC NC    
mPW1PW91 48.2 a
297.8 b
59.1 c
0.0 d
  a
  b
  c
  a
  b
  c
0.2 a
209.9 b
55.2 c
0.0 d
  a
  b
  c
  a
  b
  c
-29.8 a
177.0 b
28.4 c
0.0 d
-13.6 a
196.2 b
30.6 c
0.0 d
-29.4 a
179.7 b
28.1 c
0.0 d
  a
  b
  c
  NC
NC
  a
  b
  c
-33.7 a
173.6 b
23.4 c
0.0 d
  -33.6 a
170.9 b
28.3 c
0.0 d
-36.0 a
170.0 b
22.6 c
0.0 d
   
M06-2X 42.7 a
290.8 b
47.6 c
0.0 d
  a
  b
  c
  a
  b
  c
-1.4 a
206.8 b
49.4 c
0.0 d
-16.1 a
193.1 b
21.1 c
0.0 d
-27.7 a
181.1 b
20.3 c
0.0 d
-34.0 a
171.0 b
18.4 c
0.0 d
-18.5 a
189.3 b
20.0 c
0.0 d
-33.8 a
173.1 b
17.4 c
0.0 d
-34.0 a
175.0 b
0.0 d
  NC
NC
-33.6 a
175.1 b
15.7 c
0.0 d
-38.9 a
166.7 b
12.4 c
0.0 d
  -40.2 a
164.4 b
0.0 d
-40.9 a
163.3 b
11.9 c
0.0 d
   
PBEPBE 27.5 a
279.5 b
33.8 c
0.0 d
  a
  b
  c
  a
  b
  c
-4.0 a
204.3 b
45.2 c
0.0 d
  a
  b
  c
-25.5 a
183.6 b
25.1 c
0.0 d
-31.0 a
173.0 b
25.0 c
0.0 d
-16.7 a
191.9 b
25.9 c
0.0 d
-31.6 a
176.3 b
23.7 c
0.0 d
-30.1 a
177.6 b
18.7 c
0.0 d
  NC
NC
-29.1 a
178.6 b
21.7 c
0.0 d
-35.8 a
169.3 b
19.7 c
0.0 d
  -35.7 a
166.1 b
24.7 c
0.0 d
-38.2 a
164.9 b
19.4 c
0.0 d
   
PBEPBEultrafine   NC     NC NC NC NC       NC NC NC   NC NC    
PBE1PBE NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC NC    
HSEh1PBE   a
  b
  c
  a
  b
  c
  a
  b
  c
0.7 a
210.2 b
55.9 c
0.0 d
  a
  b
  c
  a
  b
  c
  a   a
  b
  c
  a
  b
  c
  a
  b
  c
  NC
NC
  a
  b
  c
  a
  b
  c
    a
  b
  c
  a
  b
  c
   
TPSSh NC NC NC NC   a
  b
  c
NC   a
  b
  c
NC NC   a
  b
  c
  NC NC   a
  b
  c
NC NC NC NC  
wB97X-D NC NC 0.9 a
217.9 b
38.8 c
0.0 d
NC -13.3 a
200.4 b
28.9 c
0.0 d
NC -30.9 a
178.3 b
26.2 c
0.0 d
NC -30.0 a
181.7 b
26.3 c
0.0 d
NC   -30.2 a
180.2 b
27.3 c
0.0 d
-14.4 a
178.3 b
26.2 c
0.0 d
-33.3 a
176.7 b
22.0 c
0.0 d
NC NC -35.3 a
173.1 b
21.4 c
0.0 d
NC  
B97D3  
  b
  c
   
  b
  c
 
172.2 b
23.2 c
0.0 d
 
175.3 b
22.6 c
0.0 d
  -36.5 a
165.9 b
17.3 c
0.0 d

172.9 b
23.8 c
0.0 d
 
169.2 b
18.4 c
0.0 d
   
165.1 b
18.1 c
0.0 d
   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 79.9 a
316.9 b
87.0 c
0.0 d
  a
  b
  c
  a
  b
  c
-13.0 a
189.3 b
42.7 c
0.0 d
  a
  b
  c
  a
  b
  c
NC
NC
  a
  b
  c
  a
  b
  c
  a
  b
  c
  NC
NC
  a
  b
  c
  a
  b
  c
  a   a
  b
  c
  a
  c
  a  
MP2=FULL 80.1 a
317.1 b
87.3 c
0.0 d
  a
  b
  c
  a
  b
  c
-13.1 a
189.3 b
42.6 c
0.0 d
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  NC
NC
  a
  b
  c
  a
  b
  c
  a   a
  b
  c
  a
  b
  c
  a  
ROMP2 80.3 a
131.5 b
87.4 c
0.0 d
  a
  b
  c
  a
  b
  c
-13.7 a
19.8 b
42.3 c
0.0 d
  a
  c
  a
  c
  a
  c
  a
  c
  a
  c
  a
  c
  NC   a
  c
  a
  c
    a
  c
     
MP3           a
  b
  c
    a         NC NC NC          
MP3=FULL   NC NC NC   a
  b
  c
NC   a
  b
  c
NC NC NC   NC NC NC   NC      
MP4     a
  c
      a
  c
        a
  c
    NC NC   a   NC NC    
MP4=FULL   NC     NC       NC       NC NC   NC      
B2PLYP NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC NC    
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC NC    
Configuration interaction CID     a
  b
  c
  a
  b
  c
7.1 a
207.5 b
63.5 c
0.0 d
  a
  b
  c
    -6.1 a
200.8 b
37.2 c
0.0 d
                     
CISD     a
  b
  c
  a
  b
  c
7.0 a
208.1 b
62.1 c
0.0 d
  a
  b
  c
    -5.7 a
201.9 b
36.9 c
0.0 d
                     
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD     a
  b
  c
NC
NC
NC
-1.5 a
198.1 b
51.0 c
0.0 d
  a
  b
  c
-36.3 a
172.0 b
14.2 c
0.0 d
  a
  b
  c
  a
  b
  c
-44.1 a
162.2 b
11.1 c
0.0 d
  a
  c
  NC
NC
  a
  b
  c
  a
  c
    a
  c
     
QCISD(T)           a
  c
    NC       NC -31.8 a
19.4 c
0.0 d
  a   NC      
QCISD(T)=FULL         NC   NC           NC NC   NC      
Coupled Cluster CCD     a
  b
  c
  a
  b
  c
2.5 a
199.7 b
58.2 c
0.0 d
  a
  b
  c
  a
  b
  c
  a
  b
  c
-11.3 a
192.8 b
33.4 c
0.0 d
  a
  b
  c
  a
  c
  NC
NC
  a
  b
  c
  a
  c
    a
  c

  c
   
CCSD           a
  b
  c
        NC   NC   a
  b
  c
  a
  c
  NC      
CCSD=FULL         NC         NC   NC NC     NC      
CCSD(T)           a
  c
NC           NC   a
  c
  a     a
  c
     
CCSD(T)=FULL           a
  c
            NC   a
  c
  a     a
  c
     
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 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   a
  b
  c
  a
  b
  c
33.0 a
232.0 b
91.6 c
0.0 d
  a
  b
  c
32.7 a
234.2 b
91.4 c
0.0 d
32.7 a
234.2 b
91.5 c
0.0 d
      a
  b
  c
density functional B3LYP   a
  b
  c
  a
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
    -33.1 a
172.6 b
19.7 c
0.0 d
PBEPBE                 -37.1 a
167.7 b
20.1 c
0.0 d
wB97X-D -79079.3 a -79191.2 a -79101.2 a -79218.8 a NC NC      
Moller Plesset perturbation MP2   a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
  a
  b
  c
      a
  b
  c
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.