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

Isomers of C2H2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HCCH- 74862 acetylene anion   sketch of acetylene anion
b H2CC- 2143693 vinylidene anion 0.0 sketch of vinylidene anion
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 459.5 a
PM3 435.8 a
PM6 378.7 a
composite G1 19.5 a
0.0 b
G2MP2 17.1 a
0.0 b
G2 18.3 a
0.0 b
G3 20.1 a
0.0 b
G3B3 18.2 a
0.0 b
G4 16.6 a
0.0 b
CBS-Q 14.1 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
hartree fock HF 127.0 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
103.9 a
0.0 b

0.0 b

0.0 b

0.0 b
99.2 a
0.0 b
88.8 a
0.0 b

0.0 b
87.8 a
0.0 b
84.1 a
0.0 b
123.0 a
0.0 b
122.5 a
0.0 b
124.9 a
0.0 b
ROHF   100.6 a
0.0 b
100.6 a
0.0 b
103.5 a
0.0 b
91.5 a
0.0 b

0.0 b
125.6 a
0.0 b
89.2 a
0.0 b
91.8 a
0.0 b
  -40.6 a
0.0 b
89.8 a
0.0 b

0.0 b
89.1 a
0.0 b
84.1 a
0.0 b
-35.6 a
0.0 b
-46.5 a
0.0 b
-124.1 a
0.0 b
density functional BLYP 19.8 a
0.0 b
26.8 a
0.0 b
26.8 a
0.0 b
24.8 a
0.0 b
19.1 a
0.0 b
19.9 a
0.0 b
57.6 a
0.0 b
-5.2 a
0.0 b
-4.8 a
0.0 b
20.2 a
0.0 b
54.7 a
0.0 b
19.8 a
0.0 b
-4.5 a
0.0 b
-6.0 a
0.0 b
  55.8 a
0.0 b
9.1 a
0.0 b
 
B1B95 36.6 a
0.0 b
41.2 a
0.0 b
41.2 a
0.0 b
42.6 a
0.0 b
34.1 a
0.0 b
34.1 a
0.0 b
69.6 a
0.0 b
27.2 a
0.0 b
26.2 a
0.0 b
33.4 a
0.0 b
66.6 a
0.0 b
37.3 a
0.0 b
36.8 a
0.0 b
30.8 a
0.0 b
  67.2 a
0.0 b
-73.3 a
0.0 b
 
B3LYP 37.4 a
0.0 b
40.4 a
0.0 b
40.4 a
0.0 b
41.1 a
0.0 b
32.5 a
0.0 b
33.3 a
0.0 b
69.1 a
0.0 b
68.7 a
0.0 b
82.6 a
0.0 b
32.7 a
0.0 b
65.8 a
0.0 b
36.1 a
0.0 b
33.1 a
0.0 b
134.6 a
0.0 b
46.0 a
0.0 b
68.1 a
0.0 b
16.5 a
0.0 b
13.6 a
0.0 b
B3LYPultrafine   40.4 a
0.0 b
    32.5 a
0.0 b
33.3 a
0.0 b
69.2 a
0.0 b
68.7 a
0.0 b
  32.7 a
0.0 b
65.8 a
0.0 b
36.1 a
0.0 b
33.1 a
0.0 b
134.2 a
0.0 b
  68.1 a
0.0 b
16.3 a
0.0 b
 
B3PW91 38.9 a
0.0 b
43.3 a
0.0 b
43.3 a
0.0 b
44.9 a
0.0 b
35.9 a
0.0 b
37.6 a
0.0 b
70.3 a
0.0 b
30.8 a
0.0 b
36.1 a
0.0 b
35.8 a
0.0 b
66.9 a
0.0 b
39.3 a
0.0 b
39.8 a
0.0 b
35.5 a
0.0 b
  68.6 a
0.0 b
13.5 a
0.0 b
 
mPW1PW91 43.8 a
0.0 b
46.9 a
0.0 b
46.9 a
0.0 b
48.8 a
0.0 b
40.3 a
0.0 b
41.1 a
0.0 b
74.5 a
0.0 b
32.3 a
0.0 b
38.5 a
0.0 b
39.3 a
0.0 b
70.1 a
0.0 b
42.1 a
0.0 b
43.0 a
0.0 b
38.3 a
0.0 b
  72.3 a
0.0 b
-2.7 a
0.0 b
 
M06-2X 45.0 a
0.0 b
47.4 a
0.0 b
47.4 a
0.0 b
49.3 a
0.0 b
40.8 a
0.0 b
40.9 a
0.0 b
75.3 a
0.0 b
36.4 a
0.0 b
40.9 a
0.0 b
40.6 a
0.0 b
  45.5 a
0.0 b
43.5 a
0.0 b
40.1 a
0.0 b
  65.3 a
0.0 b
22.9 a
0.0 b
 
PBEPBE 20.2 a
0.0 b
29.0 a
0.0 b
29.0 a
0.0 b
28.1 a
0.0 b
21.6 a
0.0 b
22.1 a
0.0 b
57.6 a
0.0 b
22.4 a
0.0 b
22.5 a
0.0 b
22.1 a
0.0 b
54.6 a
0.0 b
24.5 a
0.0 b
15.8 a
0.0 b
59.4 a
0.0 b
  53.9 a
0.0 b
-11.6 a
0.0 b
 
PBEPBEultrafine   29.1 a
0.0 b
    21.6 a
0.0 b
22.1 a
0.0 b
57.6 a
0.0 b
-5.9 a
0.0 b
  22.1 a
0.0 b
54.6 a
0.0 b
24.5 a
0.0 b
15.9 a
0.0 b
59.4 a
0.0 b
 
0.0 b
-11.5 a
0.0 b
 
PBE1PBE 42.5 a
0.0 b
45.9 a
0.0 b
45.9 a
0.0 b
47.7 a
0.0 b
39.3 a
0.0 b
39.3 a
0.0 b
72.9 a
0.0 b
32.0 a
0.0 b
31.3 a
0.0 b
38.1 a
0.0 b
69.0 a
0.0 b
41.0 a
0.0 b
41.6 a
0.0 b
37.8 a
0.0 b
  71.0 a
0.0 b
11.7 a
0.0 b
 
HSEh1PBE 42.5 a
0.0 b
45.9 a
0.0 b
45.9 a
0.0 b
47.4 a
0.0 b
38.3 a
0.0 b
39.7 a
0.0 b
72.4 a
0.0 b
28.6 a
0.0 b
36.0 a
0.0 b
37.9 a
0.0 b
68.9 a
0.0 b
40.9 a
0.0 b
41.2 a
0.0 b
35.0 a
0.0 b
  71.0 a
0.0 b
-8.8 a
0.0 b
 
TPSSh 33.7 a
0.0 b
41.9 a
0.0 b
41.9 a
0.0 b
42.9 a
0.0 b
33.9 a
0.0 b
34.4 a
0.0 b
70.9 a
0.0 b
22.7 a
0.0 b
32.0 a
0.0 b
33.6 a
0.0 b
67.1 a
0.0 b
37.8 a
0.0 b
37.5 a
0.0 b
31.4 a
0.0 b
51.5 a
0.0 b
69.3 a
0.0 b
-71.0 a
0.0 b

0.0 b
wB97X-D 46.9 a
0.0 b
49.0 a
0.0 b
49.0 a
0.0 b
50.6 a
0.0 b
42.3 a
0.0 b
42.7 a
0.0 b
54.4 a
0.0 b
41.5 a
0.0 b
44.2 a
0.0 b
41.6 a
0.0 b
50.5 a
0.0 b
45.7 a
0.0 b
45.5 a
0.0 b
44.4 a
0.0 b
42.4 a
0.0 b
99.8 a
0.0 b
76.1 a
0.0 b

0.0 b
B97D3 25.8 a
0.0 b
34.1 a
0.0 b
34.1 a
0.0 b
32.8 a
0.0 b
26.6 a
0.0 b
27.2 a
0.0 b
67.6 a
0.0 b
-0.7 a
0.0 b
-2.0 a
0.0 b
28.4 a
0.0 b
66.9 a
0.0 b
33.1 a
0.0 b
28.5 a
0.0 b
24.5 a
0.0 b
64.5 a
0.0 b
67.9 a
0.0 b
3.6 a
0.0 b
-22.8 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
Moller Plesset perturbation MP2 31.6 a
0.0 b
38.8 a
0.0 b
38.8 a
0.0 b
248.1 a
0.0 b
80.3 a
0.0 b
80.5 a
0.0 b
45.0 a
0.0 b
191.0 a
0.0 b
250.1 a
0.0 b
101.0 a
0.0 b
34.7 a
0.0 b
34.6 a
0.0 b
74.6 a
0.0 b
13.2 a
0.0 b
28.9 a
0.0 b
82.5 a
0.0 b
56.0 a
0.0 b

0.0 b
MP2=FULL 31.5 a
0.0 b
38.9 a
0.0 b
38.9 a
0.0 b
448.3 a
0.0 b
99.5 a
0.0 b
99.4 a
0.0 b
43.3 a
0.0 b
135.9 a
0.0 b
165.1 a
0.0 b
220.1 a
0.0 b
33.1 a
0.0 b
33.0 a
0.0 b
82.0 a
0.0 b
36.3 a
0.0 b
25.9 a
0.0 b
79.4 a
0.0 b
-101.7 a
0.0 b

0.0 b
ROMP2 86.2 a
0.0 b
20.3 a
0.0 b
20.3 a
0.0 b
22.5 a
0.0 b
23.1 a
0.0 b
24.2 a
0.0 b
51.7 a
0.0 b
19.8 a
0.0 b
24.7 a
0.0 b
27.1 a
0.0 b
  a 14.2 a
0.0 b
31.2 a
0.0 b
23.5 a
0.0 b
    a    
MP3        
0.0 b
  61.1 a
0.0 b
      54.4 a
0.0 b
46.0 a
0.0 b

0.0 b
54.5 a
0.0 b
       
MP3=FULL   66.0 a
0.0 b
66.0 a
0.0 b
52.7 a
0.0 b
375.2 a
0.0 b
367.3 a
0.0 b
60.2 a
0.0 b
69.8 a
0.0 b
77.0 a
0.0 b
132.2 a
0.0 b
53.4 a
0.0 b
45.4 a
0.0 b
376.1 a
0.0 b
49.6 a
0.0 b
  91.0 a
0.0 b
75.9 a
0.0 b
 
MP4   38.2 a
0.0 b
   
0.0 b
     
0.0 b
  47.2 a
0.0 b
68.7 a
0.0 b

0.0 b
105.5 a
0.0 b
 
0.0 b
70.5 a
0.0 b
 
MP4=FULL   38.2 a
0.0 b
   
0.0 b
     
0.0 b
  44.0 a
0.0 b
 
0.0 b
55.8 a
0.0 b
  151.5 a
0.0 b
63.8 a
0.0 b
 
B2PLYP 33.7 a
0.0 b
35.2 a
0.0 b
35.2 a
0.0 b
33.9 a
0.0 b
28.7 a
0.0 b
29.2 a
0.0 b
65.2 a
0.0 b
16.4 a
0.0 b
25.7 a
0.0 b
29.2 a
0.0 b
56.4 a
0.0 b
28.6 a
0.0 b
32.4 a
0.0 b
26.0 a
0.0 b
  41.5 a
0.0 b
6.2 a
0.0 b
 
B2PLYP=FULL 33.7 a
0.0 b
35.2 a
0.0 b
35.2 a
0.0 b
33.9 a
0.0 b
28.6 a
0.0 b
29.3 a
0.0 b
65.2 a
0.0 b
16.4 a
0.0 b
25.7 a
0.0 b
29.1 a
0.0 b
61.4 a
0.0 b
28.7 a
0.0 b
32.5 a
0.0 b
25.7 a
0.0 b
  41.5 a
0.0 b
-12.5 a
0.0 b
 
Configuration interaction CID   83.3 a
0.0 b
83.3 a
0.0 b
60.7 a
0.0 b
146.9 a
0.0 b
    66.8 a
0.0 b
    63.5 a
0.0 b
  158.8 a
0.0 b
60.0 a
0.0 b
       
CISD   64.1 a
0.0 b
64.1 a
0.0 b
55.1 a
0.0 b
255.1 a
0.0 b
    64.9 a
0.0 b
    62.7 a
0.0 b
  253.7 a
0.0 b
58.3 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
Quadratic configuration interaction QCISD   33.1 a
0.0 b
33.1 a
0.0 b
21.2 a
0.0 b
39.5 a
0.0 b
41.1 a
0.0 b
52.1 a
0.0 b
59.2 a
0.0 b
66.2 a
0.0 b
54.9 a
0.0 b
51.0 a
0.0 b
23.3 a
0.0 b
33.2 a
0.0 b
75.8 a
0.0 b
  74.1 a
0.0 b
10.8 a
0.0 b
 
QCISD(T)         47.2 a
0.0 b
    79.6 a
0.0 b
    42.5 a
0.0 b
60.2 a
0.0 b
129.6 a
0.0 b
127.5 a
0.0 b
  72.9 a
0.0 b
66.7 a
0.0 b
 
QCISD(T)=FULL         47.8 a
0.0 b
  44.8 a
0.0 b
      42.2 a
0.0 b
  123.3 a
0.0 b
153.7 a
0.0 b
63.2 a
0.0 b
71.6 a
0.0 b
64.1 a
0.0 b
65.4 a
0.0 b
QCISD(TQ)        
0.0 b
 
0.0 b
     
0.0 b
 
0.0 b

0.0 b
 
0.0 b

0.0 b
 
QCISD(TQ)=FULL        
0.0 b
 
0.0 b
     
0.0 b
 
0.0 b

0.0 b
 
0.0 b
   
Coupled Cluster CCD   56.6 a
0.0 b
56.6 a
0.0 b
68.5 a
0.0 b
249.3 a
0.0 b

0.0 b
62.4 a
0.0 b
84.2 a
0.0 b
91.1 a
0.0 b
390.5 a
0.0 b
56.1 a
0.0 b
47.8 a
0.0 b
169.6 a
0.0 b
56.5 a
0.0 b
  94.5 a
0.0 b
80.8 a
0.0 b
 
CCSD         49.1 a
0.0 b
50.8 a
0.0 b
53.7 a
0.0 b
95.3 a
0.0 b
12.6 a
0.0 b
83.8 a
0.0 b
52.1 a
0.0 b
35.3 a
0.0 b
52.7 a
0.0 b
41.8 a
0.0 b
-72.0 a
0.0 b
78.6 a
0.0 b
11.2 a
0.0 b
 
CCSD=FULL         54.9 a
0.0 b
        103.6 a
0.0 b
51.7 a
0.0 b
35.3 a
0.0 b
54.7 a
0.0 b
40.1 a
0.0 b
0.2 a
0.0 b
78.0 a
0.0 b
5.2 a
0.0 b
 
CCSD(T)        
0.0 b
85.5 a
0.0 b
47.2 a
0.0 b
154.2 a
0.0 b
58.0 a
0.0 b
95.4 a
0.0 b
43.8 a
0.0 b
29.4 a
0.0 b

0.0 b
37.0 a
0.0 b
-5.6 a
0.0 b
77.4 a
0.0 b
21.0 a
0.0 b
-57.3 a
0.0 b
CCSD(T)=FULL         86.5 a
0.0 b
          43.1 a
0.0 b
28.8 a
0.0 b
124.8 a
0.0 b
32.2 a
0.0 b
1.9 a
0.0 b
75.3 a
0.0 b
26.4 a
0.0 b
-61.7 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

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 118.4 a
0.0 b

0.0 b
128.3 a
0.0 b

0.0 b

0.0 b

0.0 b
    88.1 a
0.0 b
ROHF                 89.3 a
0.0 b
density functional BLYP                 21.5 a
0.0 b
B1B95                 37.3 a
0.0 b
B3LYP 57.8 a
0.0 b
50.1 a
0.0 b
43.7 a
0.0 b
36.9 a
0.0 b
46.3 a
0.0 b
46.2 a
0.0 b
    36.6 a
0.0 b
B3LYPultrafine                 36.6 a
0.0 b
B3PW91                 39.4 a
0.0 b
mPW1PW91                 42.2 a
0.0 b
M06-2X                 43.9 a
0.0 b
PBEPBE                 25.3 a
0.0 b
PBEPBEultrafine                 25.3 a
0.0 b
PBE1PBE                 41.0 a
0.0 b
HSEh1PBE                 41.0 a
0.0 b
TPSSh                 38.2 a
0.0 b
wB97X-D 63.2 a
0.0 b
54.5 a
0.0 b
58.5 a
0.0 b
45.5 a
0.0 b
53.2 a
0.0 b
53.3 a
0.0 b
    45.9 a
0.0 b
B97D3                 34.7 a
0.0 b
Moller Plesset perturbation MP2 40.8 a
0.0 b
50.1 a
0.0 b
25.9 a
0.0 b
304.2 a
0.0 b
36.1 a
0.0 b
35.7 a
0.0 b
    39.6 a
0.0 b
MP2=FULL                 37.4 a
0.0 b
ROMP2                 23.0 a
0.0 b
MP3                 52.7 a
0.0 b
MP3=FULL                 51.8 a
0.0 b
MP4                 66.1 a
0.0 b
MP4=FULL                 56.2 a
0.0 b
B2PLYP                 32.6 a
0.0 b
B2PLYP=FULL                 32.6 a
0.0 b
Configuration interaction CID                 59.2 a
0.0 b
CISD                 57.8 a
0.0 b
Quadratic configuration interaction QCISD                 43.4 a
0.0 b
QCISD(T)                 35.9 a
0.0 b
QCISD(T)=FULL                 35.7 a
0.0 b
QCISD(TQ)                
0.0 b
QCISD(TQ)=FULL                
0.0 b
Coupled Cluster CCD                 54.5 a
0.0 b
CCSD                 46.0 a
0.0 b
CCSD=FULL                 45.9 a
0.0 b
CCSD(T)                 39.1 a
0.0 b
CCSD(T)=FULL                 38.3 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 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.