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

Isomers of C3H4N2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4N2 9000162 4H-Imidazole   sketch of 4H-Imidazole
b C3H4N2 9000173 2H-Imidazole   sketch of 2H-Imidazole
c C3H4N2 288324 1H-Imidazole 0.0 sketch of 1H-Imidazole
d C3H4N2 288131 1H-Pyrazole 46.5 sketch of 1H-Pyrazole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
85.1 d
PM3 177.1 a
23.9 d
MNDOd
0.0 c
50.8 d
composite G1 56.5 a
64.6 b
0.0 c
G2MP2 61.1 a
68.3 b
0.0 c
G2 60.6 a
67.7 b
0.0 c
47.7 d
G3 62.2 a
69.3 b
0.0 c
46.8 d
G3B3 60.9 a
67.7 b
0.0 c
46.8 d
G3MP2 61.8 a
0.0 c
46.2 d
G4 61.0 a
67.9 b
0.0 c
46.2 d
CBS-Q 66.1 a
68.5 b
0.0 c
-155.4 d
molecular mechanics MM3
0.0 c
39.4 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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 31.6 a
308.1 b
0.0 c
28.2 d
91.1 a
293.4 b
0.0 c
61.4 d
91.1 a
293.4 b
0.0 c
61.4 d
94.0 a
280.8 b
0.0 c
50.7 d
  a
  b
  d
48.9 a
242.5 b
0.0 c
55.3 d
53.6 a
244.4 b
0.0 c
55.9 d
43.2 a
235.8 b
0.0 c
54.6 d
50.8 a
243.1 b
0.0 c
55.3 d
46.2 a
238.6 b
0.0 c
55.6 d

237.7 b
0.0 c
57.7 d
53.3 a
241.4 b
0.0 c
55.3 d
48.6 a
246.8 b
0.0 c
54.2 d
51.9 a
239.7 b
0.0 c
55.7 d
NC 46.8 a
243.1 b
0.0 c
55.2 d
52.5 a
238.6 b
0.0 c
56.3 d
NC
0.0 c
55.7 d
52.6 a
59.8 b
0.0 c
56.2 d
density functional LSDA NC
NC
109.9 a
313.5 b
0.0 c
NC
NC
NC
NC
80.6 a
262.8 b
0.0 c
86.9 a
269.3 b
0.0 c
88.9 a
265.0 b
0.0 c
86.2 a
262.0 b
0.0 c
93.9 a
269.4 b
0.0 c
90.9 a
267.1 b
0.0 c

NC
93.1 a
264.4 b
0.0 c
91.2 a
276.0 b
0.0 c
95.1 a
263.7 b
0.0 c
  90.7 a
266.7 b
0.0 c
94.7 a
260.2 b
0.0 c
     
BLYP 37.2 a
382.7 b
0.0 c
14.6 d
77.6 a
318.5 b
0.0 c
42.2 d
77.6 a
318.5 b
0.0 c
42.2 d
81.3 a
305.9 b
0.0 c
35.4 d
52.7 a
49.6 b
0.0 c
38.7 d
59.3 a
273.6 b
0.0 c
38.9 d
62.9 a
269.6 b
0.0 c
39.8 d
59.9 a
268.1 b
0.0 c
40.0 d
67.2 a
275.1 b
0.0 c
40.4 d
63.6 a
270.8 b
0.0 c
39.8 d

NC
67.5 a
269.1 b
0.0 c
65.5 a
281.7 b
0.0 c
38.4 d
68.5 a
268.0 b
0.0 c
  65.5 a
271.9 b
0.0 c
39.6 d
68.9 a
264.3 b
0.0 c
     
B1B95 53.5 a
351.2 b
0.0 c
15.5 d
94.7 a
304.4 b
0.0 c
38.1 d
94.7 a
304.4 b
0.0 c
38.1 d
99.1 a
293.3 b
0.0 c
27.5 d
63.7 a
253.2 b
0.0 c
43.0 d
49.0 a
253.2 b
0.0 c
11.9 d
73.3 a
258.1 b
0.0 c
33.5 d
67.7 a
253.2 b
0.0 c
33.6 d
75.3 a
260.4 b
0.0 c
34.2 d
73.0 a
258.2 b
0.0 c
34.6 d

NC
75.6 a
256.8 b
0.0 c
73.3 a
265.4 b
0.0 c
33.4 d
76.8 a
255.4 b
0.0 c
44.3 d
  72.6 a
258.7 b
0.0 c
43.4 d
77.0 a
253.0 b
0.0 c
 
0.0 c
44.3 d
 
B3LYP 44.7 a
362.7 b
0.0 c
18.5 d
86.9 a
308.9 b
0.0 c
47.0 d
86.9 a
308.9 b
0.0 c
47.0 d
90.3 a
297.0 b
0.0 c
39.1 d
56.7 a
257.6 b
0.0 c
42.2 d
63.6 a
264.4 b
0.0 c
42.5 d
67.3 a
262.1 b
0.0 c
43.2 d
62.9 a
258.6 b
0.0 c
43.3 d
70.4 a
265.8 b
0.0 c
43.8 d
66.9 a
261.9 b
0.0 c
43.1 d

256.6 b
0.0 c
45.5 d
71.1 a
260.9 b
0.0 c
43.9 d
68.3 a
271.6 b
0.0 c
41.7 d
71.8 a
259.9 b
0.0 c
44.0 d
NC 68.4 a
264.0 b
0.0 c
42.9 d
72.1 a
257.1 b
0.0 c
44.4 d
NC
0.0 c
44.0 d
 
B3LYPultrafine   86.9 a
308.9 b
0.0 c
    56.7 a
257.6 b
0.0 c
42.2 d
63.6 a
264.4 b
0.0 c
67.3 a
262.1 b
0.0 c
62.9 a
258.6 b
0.0 c
   
NC
71.1 a
260.9 b
0.0 c
68.3 a
271.7 b
0.0 c
71.8 a
259.9 b
0.0 c
44.0 d
  68.5 a
264.1 b
0.0 c
72.1 a
257.1 b
0.0 c
44.4 d
     
B3PW91 48.9 a
360.5 b
0.0 c
17.9 d
92.6 a
311.1 b
0.0 c
46.9 d
92.6 a
311.1 b
0.0 c
46.9 d
96.1 a
298.6 b
0.0 c
38.5 d
62.3 a
258.7 b
0.0 c
41.1 d
69.2 a
265.7 b
0.0 c
41.4 d
71.8 a
263.1 b
0.0 c
41.9 d
66.8 a
258.5 b
0.0 c
42.3 d
74.5 a
265.8 b
0.0 c
42.9 d
71.5 a
263.5 b
0.0 c
41.8 d

NC
74.7 a
261.7 b
0.0 c
71.9 a
271.0 b
0.0 c
40.8 d
75.6 a
260.6 b
0.0 c
42.5 d
  71.2 a
263.9 b
0.0 c
41.6 d
75.6 a
257.9 b
0.0 c
 
0.0 c
42.5 d
 
mPW1PW91 50.0 a
356.1 b
0.0 c
18.6 d
94.5 a
309.7 b
0.0 c
52.5 d
94.5 a
309.7 b
0.0 c
48.0 d
97.8 a
297.3 b
0.0 c
39.2 d
62.9 a
257.1 b
0.0 c
46.0 d
69.9 a
264.2 b
0.0 c
46.2 d
72.8 a
262.0 b
0.0 c
46.7 d
67.0 a
257.0 b
0.0 c
47.1 d
74.8 a
264.4 b
0.0 c
43.5 d
71.8 a
262.0 b
0.0 c
42.5 d

NC
75.1 a
260.6 b
0.0 c
72.3 a
269.3 b
0.0 c
45.7 d
76.0 a
259.5 b
0.0 c
43.1 d
  71.3 a
262.3 b
0.0 c
42.2 d
76.0 a
256.9 b
0.0 c
 
0.0 c
43.1 d
 
M06-2X 50.5 a
343.1 b
0.0 c
94.2 a
310.7 b
0.0 c
94.2 a
96.0 b
0.0 c
53.7 d
101.2 a
298.7 b
0.0 c
65.2 a
260.6 b
0.0 c
47.2 d
71.5 a
266.8 b
0.0 c
75.2 a
266.1 b
0.0 c
68.1 a
260.4 b
0.0 c
74.9 a
266.7 b
0.0 c
74.4 a
265.6 b
0.0 c
  75.9 a
263.3 b
0.0 c
74.7 a
273.0 b
0.0 c
76.4 a
262.3 b
0.0 c
  74.4 a
267.0 b
0.0 c
76.3 a
259.9 b
0.0 c
     
PBEPBE 46.5 a
378.4 b
0.0 c
14.5 d
85.9 a
320.6 b
0.0 c
42.8 d
85.9 a
320.6 b
0.0 c
42.8 d
89.8 a
307.6 b
0.0 c
35.0 d
60.6 a
267.8 b
0.0 c
37.2 d
67.4 a
274.6 b
0.0 c
37.5 d
70.2 a
270.4 b
0.0 c
38.1 d
66.2 a
267.7 b
0.0 c
38.7 d
73.8 a
275.0 b
0.0 c
39.2 d
70.5 a
272.3 b
0.0 c
38.1 d

  b
73.8 a
269.8 b
0.0 c
71.7 a
280.9 b
0.0 c
37.2 d
75.1 a
269.1 b
0.0 c
38.9 d
  71.0 a
271.5 b
0.0 c
37.8 d
75.3 a
265.4 b
0.0 c
 
0.0 c
39.0 d
 
PBEPBEultrafine   86.0 a
320.7 b
0.0 c
    60.7 a
267.8 b
0.0 c
37.3 d
67.5 a
274.7 b
0.0 c
70.2 a
270.4 b
0.0 c
66.2 a
267.7 b
0.0 c
   
NC
73.8 a
269.9 b
0.0 c
71.7 a
280.9 b
0.0 c
75.1 a
269.1 b
0.0 c
  71.1 a
271.6 b
0.0 c
75.3 a
265.5 b
0.0 c
     
PBE1PBE 51.6 a
356.6 b
0.0 c
95.1 a
311.3 b
0.0 c
95.1 a
311.3 b
0.0 c
98.6 a
298.9 b
0.0 c
63.6 a
258.4 b
0.0 c
41.2 d
63.6 a
258.4 b
0.0 c
73.6 a
263.3 b
0.0 c
67.7 a
258.3 b
0.0 c
75.6 a
265.8 b
0.0 c
72.3 a
263.3 b
0.0 c

NC
76.0 a
262.0 b
0.0 c
73.2 a
270.7 b
0.0 c
76.8 a
261.0 b
0.0 c
  72.2 a
263.6 b
0.0 c
77.0 a
258.4 b
0.0 c
     
HSEh1PBE 50.8 a
356.9 b
0.0 c
95.2 a
310.2 b
0.0 c
47.9 d
95.2 a
310.2 b
0.0 c
98.3 a
298.1 b
0.0 c
63.2 a
257.6 b
0.0 c
70.3 a
264.7 b
0.0 c
73.2 a
262.5 b
0.0 c
42.0 d
67.6 a
257.7 b
0.0 c
75.4 a
265.2 b
0.0 c
72.4 a
262.6 b
0.0 c

NC
75.9 a
261.2 b
0.0 c
73.0 a
270.3 b
0.0 c
76.8 a
260.4 b
0.0 c
42.6 d
  72.3 a
263.2 b
0.0 c
77.0 a
257.7 b
0.0 c
     
TPSSh NC
NC
84.0 a
313.6 b
0.0 c
84.0 a
313.6 b
0.0 c
88.9 a
299.6 b
0.0 c
56.5 a
258.2 b
0.0 c
39.8 d
63.0 a
264.7 b
0.0 c
66.0 a
261.7 b
0.0 c
40.7 d
60.8 a
258.0 b
0.0 c
NC
NC
65.1 a
64.2 b
0.0 c
40.5 d

NC
68.5 a
260.8 b
0.0 c
65.5 a
270.1 b
0.0 c
69.5 a
259.6 b
0.0 c
41.2 d
  65.0 a
262.4 b
0.0 c
69.6 a
256.6 b
0.0 c
     
wB97X-D 47.0 a
356.0 b
0.0 c
96.4 a
309.6 b
0.0 c
96.4 a
94.3 b
0.0 c
48.7 d
97.6 a
296.2 b
0.0 c
61.2 a
61.6 b
0.0 c
43.3 d
67.9 a
263.9 b
0.0 c
70.4 a
72.2 b
0.0 c
44.1 d
65.6 a
256.8 b
0.0 c
72.8 a
74.0 b
0.0 c
44.8 d
69.9 a
261.6 b
0.0 c

NC
73.2 a
74.6 b
0.0 c
44.5 d
74.5 a
76.3 b
0.0 c
48.2 d
73.5 a
76.0 b
0.0 c
44.7 d
  68.9 a
261.2 b
0.0 c
73.4 a
76.2 b
0.0 c
45.1 d
     
B97D3
NC
81.3 a
76.7 b
0.0 c
42.6 d

NC

NC
55.6 a
52.5 b
0.0 c
38.1 d

NC
65.4 a
68.9 b
0.0 c
39.1 d

NC
68.2 a
65.9 b
0.0 c
39.6 d

NC
69.6 a
260.9 b
0.0 c
41.3 d
68.6 a
265.9 b
0.0 c
39.6 d

NC
69.7 a
68.7 b
0.0 c
39.7 d
 
NC
69.9 a
69.2 b
0.0 c
40.1 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 10.7 a
357.1 b
0.0 c
19.0 d
73.9 a
324.7 b
0.0 c
43.1 d
73.9 a
324.7 b
0.0 c
43.1 d
77.9 a
311.2 b
0.0 c
35.8 d
63.6 a
59.9 b
0.0 c
41.3 d
69.2 a
276.1 b
0.0 c
41.6 d
72.8 a
274.2 b
0.0 c
67.4 a
63.5 b
0.0 c
41.2 d
72.9 a
278.2 b
0.0 c
42.2 d
75.9 a
275.1 b
0.0 c
42.0 d

NC
72.4 a
271.2 b
0.0 c
42.6 d
71.1 a
287.6 b
0.0 c
40.7 d
  a
  b
  d
NC 73.9 a
281.6 b
0.0 c

271.6 b
0.0 c
NC
0.0 c
42.4 d
 
MP2=FULL 10.9 a
356.9 b
0.0 c
74.3 a
324.6 b
0.0 c
74.3 a
324.6 b
0.0 c
78.2 a
311.1 b
0.0 c
64.8 a
269.0 b
0.0 c
41.7 d
70.3 a
275.0 b
0.0 c
42.0 d
73.8 a
273.0 b
0.0 c
42.8 d
68.7 a
271.0 b
0.0 c
41.3 d
74.3 a
277.3 b
0.0 c
42.4 d
76.3 a
270.7 b
0.0 c

NC
73.3 a
270.6 b
0.0 c
71.9 a
286.8 b
0.0 c
83.0 a
270.3 b
0.0 c
NC 74.4 a
280.2 b
0.0 c
83.2 a
265.6 b
0.0 c
     
ROMP2
0.0 c

0.0 c

0.0 c

0.0 c

0.0 c

0.0 c

0.0 c

0.0 c

0.0 c

0.0 c
 
0.0 c

0.0 c

0.0 c
 
0.0 c
       
MP3         51.9 a
258.1 b
0.0 c
45.4 d
  95.7 a
263.4 b
0.0 c
        60.4 a
259.1 b
0.0 c
57.4 a
274.0 b
0.0 c

260.7 b
0.0 c
           
MP3=FULL   73.0 a
311.6 b
0.0 c
73.0 a
311.6 b
0.0 c
79.1 a
300.7 b
0.0 c
52.9 a
257.1 b
0.0 c
45.8 d
58.3 a
262.9 b
0.0 c
62.1 a
262.3 b
0.0 c
46.9 d
56.3 a
258.7 b
0.0 c
61.2 a
264.4 b
0.0 c
61.3 a
256.5 b
0.0 c

NC
61.2 a
258.5 b
0.0 c
58.2 a
273.3 b
0.0 c
68.4 a
256.2 b
0.0 c
  59.8 a
268.2 b
0.0 c

0.0 c
     
MP4   64.3 a
317.4 b
0.0 c
    48.3 a
261.1 b
0.0 c
      56.5 a
269.0 b
0.0 c
    56.8 a
263.1 b
0.0 c

276.9 b
0.0 c
63.4 a
265.5 b
0.0 c
  57.7 a
272.3 b
0.0 c
  a
  b
     
MP4=FULL   64.7 a
317.3 b
0.0 c
   
260.0 b
0.0 c
     
268.3 b
0.0 c
 
NC
  54.8 a
276.1 b
0.0 c
67.0 a
0.0 c
 
270.0 b
0.0 c
       
B2PLYP 32.6 a
356.5 b
0.0 c
82.4 a
312.5 b
0.0 c
82.4 a
312.5 b
0.0 c
85.5 a
299.7 b
0.0 c
56.3 a
259.5 b
0.0 c
62.8 a
266.2 b
0.0 c
66.5 a
264.0 b
0.0 c
61.2 a
260.8 b
0.0 c
68.2 a
267.9 b
0.0 c
66.6 a
264.1 b
0.0 c

NC
68.7 a
262.5 b
0.0 c
66.1 a
274.4 b
0.0 c
71.4 a
263.0 b
0.0 c
44.1 d
  67.0 a
267.5 b
0.0 c
  a
  b
     
B2PLYP=FULL 32.7 a
356.4 b
0.0 c
82.5 a
312.5 b
0.0 c
82.5 a
312.5 b
0.0 c
85.6 a
299.7 b
0.0 c
56.6 a
259.1 b
0.0 c
63.2 a
265.9 b
0.0 c
66.7 a
263.6 b
0.0 c
61.6 a
260.6 b
0.0 c
68.6 a
267.7 b
0.0 c
66.7 a
262.8 b
0.0 c

NC
69.0 a
262.3 b
0.0 c
66.4 a
274.2 b
0.0 c
72.3 a
261.8 b
0.0 c
  67.2 a
267.1 b
0.0 c

0.0 c
     
Configuration interaction CID   79.0 a
304.4 b
0.0 c
79.0 a
304.4 b
0.0 c
83.7 a
293.1 b
0.0 c
52.3 a
249.4 b
0.0 c
49.1 d
    55.0 a
249.8 b
0.0 c
   
NC
                 
CISD   78.4 a
304.8 b
0.0 c
78.4 a
304.8 b
0.0 c
82.7 a
292.8 b
0.0 c
51.2 a
249.0 b
0.0 c
49.2 d
    53.8 a
249.4 b
0.0 c
   
NC
                 
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-pVTZ
Quadratic configuration interaction QCISD   64.1 a
307.4 b
0.0 c
47.5 d
64.1 a
307.4 b
0.0 c
69.0 a
294.7 b
0.0 c
44.2 a
252.6 b
0.0 c
49.8 a
258.6 b
0.0 c
46.3 d
53.4 a
257.0 b
0.0 c
47.3 d
46.7 a
253.4 b
0.0 c
51.9 a
259.4 b
0.0 c
46.3 d
53.6 a
255.0 b
0.0 c
 
253.4 b
0.0 c
49.5 a
267.8 b
0.0 c
57.8 a
254.7 b
0.0 c
  50.6 a
261.6 b
0.0 c
       
QCISD(T)         44.4 a
257.3 b
0.0 c
    47.2 a
258.9 b
0.0 c
      53.4 a
259.5 b
0.0 c
NC
NC
59.3 a
261.4 b
0.0 c
 
0.0 c
       
QCISD(T)=FULL         45.5 a
256.3 b
0.0 c
  55.1 a
260.9 b
0.0 c
          NC
NC
  a
  b
 
0.0 c
       
Coupled Cluster CCD   66.4 a
306.3 b
0.0 c
66.4 a
306.3 b
0.0 c
72.8 a
295.1 b
0.0 c
48.8 a
253.2 b
0.0 c
45.8 d
54.1 a
258.9 b
0.0 c
58.0 a
258.3 b
0.0 c
51.8 a
254.4 b
0.0 c
56.6 a
260.0 b
0.0 c
58.2 a
256.0 b
0.0 c

NC
57.0 a
254.0 b
0.0 c
54.2 a
268.7 b
0.0 c
62.4 a
255.7 b
0.0 c
  56.0 a
263.7 b
0.0 c
       
CCSD         45.2 a
252.7 b
0.0 c
        54.7 a
255.3 b
0.0 c

NC
53.5 a
253.6 b
0.0 c
50.5 a
268.1 b
0.0 c
58.9 a
0.0 c
  51.8 a
262.3 b
0.0 c
       
CCSD=FULL         46.3 a
251.7 b
0.0 c
        55.0 a
250.8 b
0.0 c
    a
  b
51.4 a
267.3 b
0.0 c
62.3 a
250.6 b
0.0 c
  52.3 a
261.0 b
0.0 c
       
CCSD(T)         44.6 a
257.3 b
0.0 c
50.4 a
263.7 b
0.0 c

NC
47.5 a
259.0 b
0.0 c

NC

NC

NC
53.6 a
259.3 b
0.0 c
50.1 a
273.5 b
0.0 c
  a
  b
  52.3 a
268.0 b
0.0 c
       
CCSD(T)=FULL         8520.0 a
256.3 b
0.0 c
         
NC
54.5 a
258.9 b
0.0 c
50.9 a
272.6 b
0.0 c

256.8 b
0.0 c
 
266.6 b
0.0 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 cc-pV(T+d)Z 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 82.8 a
295.0 b
0.0 c
48.3 d
31.9 a
244.4 b
0.0 c
58.5 d
85.1 a
289.8 b
0.0 c
47.0 d
36.7 a
240.0 b
0.0 c
55.5 d
91.9 a
286.1 b
0.0 c
46.0 d
91.7 a
285.8 b
0.0 c
46.0 d
    52.8 a
59.7 b
0.0 c
56.0 d
density functional B1B95
0.0 c
42.0 d

0.0 c
49.6 d
             
B3LYP 82.5 a
312.3 b
0.0 c
39.7 d
48.5 a
265.6 b
0.0 c
47.8 d
85.1 a
304.7 b
0.0 c
37.2 d
52.4 a
260.2 b
0.0 c
44.0 d
92.5 a
301.0 b
0.0 c
37.9 d
92.3 a
301.0 b
0.0 c
38.0 d
    72.5 a
73.6 b
0.0 c
44.1 d
PBEPBE                 75.6 a
75.5 b
0.0 c
39.1 d
wB97X-D 91.9 a
313.1 b
0.0 c
54.2 a
267.1 b
0.0 c
94.8 a
305.0 b
0.0 c
58.7 a
261.0 b
0.0 c
97.8 a
299.5 b
0.0 c
97.6 a
299.4 b
0.0 c
     
Moller Plesset perturbation MP2 72.0 a
337.7 b
0.0 c
33.8 d
53.4 a
281.5 b
0.0 c
45.2 d
75.7 a
323.1 b
0.0 c
33.1 d
59.6 a
275.7 b
0.0 c
42.0 d
82.7 a
324.9 b
0.0 c
33.5 d
82.2 a
324.3 b
0.0 c
33.4 d
   
78.5 b
0.0 c
42.7 d

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*  
0.0 c
41.3 d

0.0 c
43.5 d
 
0.0 c
43.5 d
MP2FC// B3LYP/6-31G*  
0.0 c
41.0 d
     
MP2FC// MP2FC/6-31G*
0.0 c
44.7 d
   
0.0 c
42.2 d
 
MP4// HF/6-31G*  
0.0 c
44.9 d
     
MP4// MP2/6-31G*
0.0 c
50.4 d
       
Coupled Cluster CCSD// HF/6-31G*  
0.0 c
44.9 d

0.0 c
47.7 d
 
0.0 c
47.7 d
CCSD(T)// HF/6-31G*  
0.0 c
43.4 d

0.0 c
45.8 d
 
0.0 c
45.8 d
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 c
45.3 d
 
0.0 c
45.3 d
CCSD// MP2FC/6-31G*
0.0 c
50.3 d
       
CCSD(T)// MP2FC/6-31G*
0.0 c
47.8 d
       
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.