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

Isomers of C3H6

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H6 75194 Cyclopropane 35.7 sketch of Cyclopropane
b CH2CHCH3 115071 Propene 0.0 sketch of Propene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 44.3 a
0.0 b
G2MP2 40.8 a
0.0 b
G2 41.4 a
0.0 b
G3 43.0 a
0.0 b
G3B3 42.5 a
0.0 b
G3MP2 45.1 a
0.0 b
CBS-Q 40.8 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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -9.2 a
0.0 b
63.8 a
0.0 b
63.8 a
0.0 b
58.5 a
0.0 b
37.8 a
0.0 b
37.8 a
0.0 b
42.5 a
0.0 b
44.3 a
0.0 b
43.6 a
0.0 b
38.9 a
0.0 b
45.0 a
0.0 b
45.1 a
0.0 b
46.5 a
0.0 b
45.3 a
0.0 b
43.9 a
0.0 b
45.0 a
0.0 b
45.1 a
0.0 b
44.6 a
0.0 b
45.9 a
0.0 b
45.0 a
0.0 b
density functional LSDA                     12.3 a
0.0 b
12.3 a
0.0 b
14.5 a
0.0 b
          12.8 a
0.0 b
 
BLYP 18.3 a
0.0 b
64.4 a
0.0 b
64.4 a
0.0 b
60.4 a
0.0 b
45.0 a
0.0 b
45.1 a
0.0 b
47.6 a
0.0 b
49.7 a
0.0 b
48.8 a
0.0 b
45.3 a
0.0 b
49.3 a
0.0 b
49.2 a
0.0 b
51.3 a
0.0 b
  47.6 a
0.0 b
49.1 a
0.0 b
  45.1 a
0.0 b
49.8 a
0.0 b
49.1 a
0.0 b
B1B95 -7.6 a
0.0 b
41.3 a
0.0 b
41.3 a
0.0 b
35.0 a
0.0 b
15.4 a
0.0 b
16.4 a
0.0 b
18.7 a
0.0 b
21.2 a
0.0 b
20.5 a
0.0 b
16.0 a
0.0 b
19.2 a
0.0 b
19.2 a
0.0 b
22.3 a
0.0 b
  19.5 a
0.0 b
19.3 a
0.0 b
  17.4 a
0.0 b
19.8 a
0.0 b
19.3 a
0.0 b
B3LYP 7.9 a
0.0 b
58.3 a
0.0 b
58.3 a
0.0 b
53.5 a
0.0 b
36.8 a
0.0 b
36.8 a
0.0 b
39.7 a
0.0 b
42.2 a
0.0 b
41.4 a
0.0 b
37.4 a
0.0 b
41.8 a
0.0 b
41.8 a
0.0 b
43.8 a
0.0 b
41.7 a
0.0 b
40.1 a
0.0 b
41.8 a
0.0 b
  38.7 a
0.0 b
42.4 a
0.0 b
41.8 a
0.0 b
B3LYPultrafine 7.9 a
0.0 b
58.3 a
0.0 b
58.3 a
0.0 b
53.6 a
0.0 b
36.8 a
0.0 b
36.9 a
0.0 b
39.7 a
0.0 b
42.2 a
0.0 b
41.4 a
0.0 b
37.5 a
0.0 b
41.9 a
0.0 b
41.8 a
0.0 b
44.0 a
0.0 b
  40.1 a
0.0 b
41.8 a
0.0 b
  38.7 a
0.0 b
42.5 a
0.0 b
 
B3PW91 -2.7 a
0.0 b
44.8 a
0.0 b
44.8 a
0.0 b
39.5 a
0.0 b
21.5 a
0.0 b
21.6 a
0.0 b
23.8 a
0.0 b
26.7 a
0.0 b
26.0 a
0.0 b
22.1 a
0.0 b
25.7 a
0.0 b
25.7 a
0.0 b
28.3 a
0.0 b
  25.1 a
0.0 b
26.0 a
0.0 b
  23.8 a
0.0 b
26.5 a
0.0 b
26.0 a
0.0 b
mPW1PW91 -6.4 a
0.0 b
41.9 a
0.0 b
41.7 a
0.0 b
36.5 a
0.0 b
18.3 a
0.0 b
18.4 a
0.0 b
20.9 a
0.0 b
23.7 a
0.0 b
23.1 a
0.0 b
19.0 a
0.0 b
22.9 a
0.0 b
22.9 a
0.0 b
25.5 a
0.0 b
  22.3 a
0.0 b
23.1 a
0.0 b
  21.2 a
0.0 b
23.7 a
0.0 b
23.1 a
0.0 b
M06-2X -10.4 a
0.0 b
43.4 a
0.0 b
43.3 a
0.0 b
35.8 a
0.0 b
16.2 a
0.0 b
16.2 a
0.0 b
18.3 a
0.0 b
20.6 a
0.0 b
20.0 a
0.0 b
15.8 a
0.0 b
19.8 a
0.0 b
19.9 a
0.0 b
22.5 a
0.0 b
  18.3 a
0.0 b
20.5 a
0.0 b
  16.9 a
0.0 b
21.1 a
0.0 b
 
PBEPBE 1.5 a
0.0 b
45.1 a
0.0 b
45.0 a
0.0 b
40.7 a
0.0 b
23.2 a
0.0 b
23.3 a
0.0 b
25.4 a
0.0 b
27.6 a
0.0 b
27.0 a
0.0 b
23.1 a
0.0 b
26.6 a
0.0 b
26.6 a
0.0 b
29.4 a
0.0 b
26.8 a
0.0 b
26.1 a
0.0 b
26.8 a
0.0 b
  24.2 a
0.0 b
27.3 a
0.0 b
26.8 a
0.0 b
PBEPBEultrafine 1.5 a
0.0 b
45.0 a
0.0 b
45.0 a
0.0 b
40.7 a
0.0 b
23.2 a
0.0 b
23.3 a
0.0 b
25.5 a
0.0 b
27.7 a
0.0 b
27.1 a
0.0 b
23.1 a
0.0 b
26.7 a
0.0 b
26.7 a
0.0 b
29.5 a
0.0 b
  26.2 a
0.0 b
26.8 a
0.0 b
  24.2 a
0.0 b
27.4 a
0.0 b
 
PBE1PBE -9.2 a
0.0 b
39.7 a
0.0 b
39.7 a
0.0 b
34.6 a
0.0 b
15.6 a
0.0 b
15.7 a
0.0 b
18.2 a
0.0 b
20.8 a
0.0 b
20.2 a
0.0 b
16.0 a
0.0 b
20.0 a
0.0 b
20.0 a
0.0 b
22.7 a
0.0 b
  19.5 a
0.0 b
20.2 a
0.0 b
  18.4 a
0.0 b
20.8 a
0.0 b
 
HSEh1PBE -7.8 a
0.0 b
41.4 a
0.0 b
41.4 a
0.0 b
36.2 a
0.0 b
17.3 a
0.0 b
17.3 a
0.0 b
  22.5 a
0.0 b
21.9 a
0.0 b
17.7 a
0.0 b
21.7 a
0.0 b
21.7 a
0.0 b
24.5 a
0.0 b
  21.1 a
0.0 b
22.0 a
0.0 b
  19.9 a
0.0 b
22.5 a
0.0 b
 
TPSSh         21.0 a
0.0 b
  23.4 a
0.0 b
    21.8 a
0.0 b
          25.7 a
0.0 b
       
wB97X-D     44.7 a
0.0 b
  23.5 a
0.0 b
  26.5 a
0.0 b
  28.7 a
0.0 b
      30.6 a
0.0 b
  26.5 a
0.0 b
28.9 a
0.0 b
    29.4 a
0.0 b
 
B97D3   60.9 a
0.0 b
    36.8 a
0.0 b
  39.2 a
0.0 b
  40.6 a
0.0 b
  40.6 a
0.0 b
        40.8 a
0.0 b
    41.3 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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 28.5 a
0.0 b
66.5 a
0.0 b
66.5 a
0.0 b
59.2 a
0.0 b
24.3 a
0.0 b
24.0 a
0.0 b
  26.1 a
0.0 b
25.0 a
0.0 b
21.9 a
0.0 b
25.8 a
0.0 b
25.7 a
0.0 b
29.9 a
0.0 b
25.3 a
0.0 b
29.0 a
0.0 b
26.1 a
0.0 b
  30.5 a
0.0 b
27.0 a
0.0 b
26.1 a
0.0 b
MP2=FULL 28.3 a
0.0 b
66.4 a
0.0 b
66.4 a
0.0 b
59.0 a
0.0 b
23.9 a
0.0 b
23.4 a
0.0 b
26.1 a
0.0 b
25.0 a
0.0 b
23.8 a
0.0 b
17.5 a
0.0 b
23.8 a
0.0 b
24.0 a
0.0 b
29.5 a
0.0 b
  28.7 a
0.0 b
24.5 a
0.0 b
  29.2 a
0.0 b
25.4 a
0.0 b
 
MP3 28.8 a
0.0 b
66.2 a
0.0 b
66.2 a
0.0 b
59.0 a
0.0 b
29.0 a
0.0 b
28.6 a
0.0 b
31.4 a
0.0 b
31.1 a
0.0 b
29.9 a
0.0 b
28.0 a
0.0 b
31.9 a
0.0 b
31.8 a
0.0 b
35.0 a
0.0 b
  34.4 a
0.0 b
32.5 a
0.0 b
  36.2 a
0.0 b
33.1 a
0.0 b
 
MP3=FULL         28.6 a
0.0 b
                             
MP4 33.2 a
0.0 b
72.6 a
0.0 b
72.6 a
0.0 b
66.0 a
0.0 b
34.4 a
0.0 b
33.7 a
0.0 b
35.8 a
0.0 b
35.0 a
0.0 b
33.5 a
0.0 b
31.4 a
0.0 b
34.4 a
0.0 b
34.4 a
0.0 b
38.5 a
0.0 b
  38.4 a
0.0 b
35.2 a
0.0 b
    35.5 a
0.0 b
 
MP4=FULL 33.0 a
0.0 b
72.5 a
0.0 b
72.5 a
0.0 b
65.9 a
0.0 b
34.1 a
0.0 b
33.3 a
0.0 b
35.5 a
0.0 b
34.1 a
0.0 b
32.4 a
0.0 b
26.9 a
0.0 b
32.7 a
0.0 b
32.8 a
0.0 b
37.8 a
0.0 b
  38.1 a
0.0 b
33.7 a
0.0 b
  37.1 a
0.0 b
34.1 a
0.0 b
 
B2PLYP         34.0 a
0.0 b
                             
B2PLYP=FULLultrafine         35.4 a
0.0 b
                             
Configuration interaction CID 24.4 a
0.0 b
65.1 a
0.0 b
65.1 a
0.0 b
58.0 a
0.0 b
27.6 a
0.0 b
26.9 a
0.0 b
29.9 a
0.0 b
30.3 a
0.0 b
28.9 a
0.0 b
25.9 a
0.0 b
29.6 a
0.0 b
29.5 a
0.0 b
33.7 a
0.0 b
  32.5 a
0.0 b
30.3 a
0.0 b
  33.4 a
0.0 b
30.7 a
0.0 b
 
CISD 24.5 a
0.0 b
  66.3 a
0.0 b
59.5 a
0.0 b
29.0 a
0.0 b
  31.1 a
0.0 b
31.5 a
0.0 b
30.0 a
0.0 b
26.9 a
0.0 b
30.4 a
0.0 b
30.3 a
0.0 b
34.7 a
0.0 b
  33.6 a
0.0 b
31.2 a
0.0 b
  34.1 a
0.0 b
31.5 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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD 39.0 a
0.0 b
74.2 a
0.0 b
74.2 a
0.0 b
67.6 a
0.0 b
34.8 a
0.0 b
34.3 a
0.0 b
36.4 a
0.0 b
36.0 a
0.0 b
34.6 a
0.0 b
32.2 a
0.0 b
35.3 a
0.0 b
35.3 a
0.0 b
39.5 a
0.0 b
  39.0 a
0.0 b
36.2 a
0.0 b
  39.2 a
0.0 b
36.4 a
0.0 b
 
QCISD(T) 38.5 a
0.0 b
75.6 a
0.0 b
75.6 a
0.0 b
69.2 a
0.0 b
36.8 a
0.0 b
36.2 a
0.0 b
38.2 a
0.0 b
37.4 a
0.0 b
35.9 a
0.0 b
33.7 a
0.0 b
36.6 a
0.0 b
36.5 a
0.0 b
40.8 a
0.0 b
  40.9 a
0.0 b
37.3 a
0.0 b
  40.8 a
0.0 b
37.6 a
0.0 b
 
QCISD(TQ) 38.8 a
0.0 b
75.3 a
0.0 b
75.3 a
0.0 b
69.0 a
0.0 b
36.8 a
0.0 b
36.2 a
0.0 b
38.2 a
0.0 b
37.5 a
0.0 b
36.1 a
0.0 b
      40.9 a
0.0 b
  41.1 a
0.0 b
         
Coupled Cluster CCD 38.8 a
0.0 b
71.8 a
0.0 b
71.8 a
0.0 b
64.5 a
0.0 b
31.6 a
0.0 b
30.9 a
0.0 b
33.3 a
0.0 b
33.1 a
0.0 b
31.7 a
0.0 b
29.5 a
0.0 b
32.8 a
0.0 b
32.8 a
0.0 b
37.0 a
0.0 b
  36.1 a
0.0 b
33.7 a
0.0 b
  37.3 a
0.0 b
34.1 a
0.0 b
 
CCSD 38.9 a
0.0 b
73.8 a
0.0 b
73.8 a
0.0 b
67.1 a
0.0 b
34.4 a
0.0 b
33.6 a
0.0 b
35.8 a
0.0 b
35.5 a
0.0 b
34.1 a
0.0 b
31.7 a
0.0 b
34.9 a
0.0 b
34.9 a
0.0 b
39.0 a
0.0 b
  38.5 a
0.0 b
35.8 a
0.0 b
  39.0 a
0.0 b
36.0 a
0.0 b
 
CCSD=FULL 38.7 a
0.0 b
73.7 a
0.0 b
73.7 a
0.0 b
67.0 a
0.0 b
33.8 a
0.0 b
33.1 a
0.0 b
35.4 a
0.0 b
34.5 a
0.0 b
33.1 a
0.0 b
27.1 a
0.0 b
33.1 a
0.0 b
  38.3 a
0.0 b
  38.2 a
0.0 b
    37.7 a
0.0 b
   
CCSD(T) 38.5 a
0.0 b
75.5 a
0.0 b
75.5 a
0.0 b
69.1 a
0.0 b
36.6 a
0.0 b
36.0 a
0.0 b
38.0 a
0.0 b
37.3 a
0.0 b
35.8 a
0.0 b
33.5 a
0.0 b
36.5 a
0.0 b
36.4 a
0.0 b
40.7 a
0.0 b
  40.8 a
0.0 b
37.2 a
0.0 b
  40.8 a
0.0 b
37.5 a
0.0 b
 
CCSD(T)=FULL 38.3 a
0.0 b
75.4 a
0.0 b
75.4 a
0.0 b
69.0 a
0.0 b
36.3 a
0.0 b
35.5 a
0.0 b
37.7 a
0.0 b
36.3 a
0.0 b
34.8 a
0.0 b
28.9 a
0.0 b
34.7 a
0.0 b
34.8 a
0.0 b
40.0 a
0.0 b
  40.5 a
0.0 b
35.7 a
0.0 b
  39.5 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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         51.6 a
0.0 b
34.0 a
0.0 b
56.4 a
0.0 b
43.8 a
0.0 b
60.4 a
0.0 b
60.1 a
0.0 b
density functional LSDA         18.0 a
0.0 b
2.0 a
0.0 b
27.0 a
0.0 b
12.7 a
0.0 b
24.8 a
0.0 b
24.9 a
0.0 b
BLYP         50.3 a
0.0 b
38.2 a
0.0 b
58.8 a
0.0 b
48.8 a
0.0 b
58.0 a
0.0 b
57.9 a
0.0 b
B1B95         20.6 a
0.0 b
3.9 a
0.0 b
28.2 a
0.0 b
13.9 a
0.0 b
33.2 a
0.0 b
33.2 a
0.0 b
B3LYP         44.4 a
0.0 b
30.7 a
0.0 b
52.5 a
0.0 b
41.4 a
0.0 b
52.1 a
0.0 b
52.1 a
0.0 b
B3LYPultrafine         44.5 a
0.0 b
30.8 a
0.0 b
52.5 a
0.0 b
41.4 a
0.0 b
52.2 a
0.0 b
52.1 a
0.0 b
B3PW91         29.3 a
0.0 b
13.9 a
0.0 b
37.4 a
0.0 b
24.3 a
0.0 b
38.4 a
0.0 b
38.4 a
0.0 b
mPW1PW91         26.7 a
0.0 b
10.8 a
0.0 b
34.6 a
0.0 b
21.3 a
0.0 b
36.0 a
0.0 b
35.9 a
0.0 b
M06-2X         17.1 a
0.0 b
-0.2 a
0.0 b
26.1 a
0.0 b
11.2 a
0.0 b
33.7 a
0.0 b
33.7 a
0.0 b
PBEPBE         29.4 a
0.0 b
14.5 a
0.0 b
38.1 a
0.0 b
25.0 a
0.0 b
38.9 a
0.0 b
38.8 a
0.0 b
PBEPBEultrafine         29.4 a
0.0 b
14.5 a
0.0 b
38.2 a
0.0 b
25.1 a
0.0 b
38.9 a
0.0 b
38.8 a
0.0 b
PBE1PBE         24.4 a
0.0 b
7.9 a
0.0 b
32.3 a
0.0 b
18.2 a
0.0 b
34.0 a
0.0 b
34.0 a
0.0 b
HSEh1PBE         26.1 a
0.0 b
9.4 a
0.0 b
33.8 a
0.0 b
19.6 a
0.0 b
35.7 a
0.0 b
35.7 a
0.0 b
Moller Plesset perturbation MP2         48.5 a
0.0 b
17.3 a
0.0 b
53.2 a
0.0 b
26.3 a
0.0 b
58.9 a
0.0 b
58.9 a
0.0 b
MP2=FULL         48.5 a
0.0 b
17.3 a
0.0 b
53.2 a
0.0 b
26.3 a
0.0 b
58.7 a
0.0 b
58.7 a
0.0 b
MP3         48.9 a
0.0 b
22.4 a
0.0 b
53.4 a
0.0 b
31.3 a
0.0 b
58.4 a
0.0 b
58.3 a
0.0 b
MP4         53.7 a
0.0 b
25.9 a
0.0 b
58.0 a
0.0 b
34.5 a
0.0 b
63.7 a
0.0 b
63.6 a
0.0 b
MP4=FULL         53.7 a
0.0 b
25.9 a
0.0 b
58.0 a
0.0 b
34.5 a
0.0 b
63.5 a
0.0 b
63.4 a
0.0 b
Configuration interaction CID         49.0 a
0.0 b
21.6 a
0.0 b
53.1 a
0.0 b
30.5 a
0.0 b
58.5 a
0.0 b
58.4 a
0.0 b
CISD         50.3 a
0.0 b
22.9 a
0.0 b
54.0 a
0.0 b
31.6 a
0.0 b
59.8 a
0.0 b
59.6 a
0.0 b
Quadratic configuration interaction QCISD         56.8 a
0.0 b
27.7 a
0.0 b
60.6 a
0.0 b
36.1 a
0.0 b
66.4 a
0.0 b
66.2 a
0.0 b
QCISD(T)         57.9 a
0.0 b
29.0 a
0.0 b
61.5 a
0.0 b
37.1 a
0.0 b
67.1 a
0.0 b
67.0 a
0.0 b
QCISD(TQ)         58.0 a
0.0 b
29.3 a
0.0 b
61.6 a
0.0 b
37.3 a
0.0 b
67.1 a
0.0 b
67.0 a
0.0 b
Coupled Cluster CCD         53.8 a
0.0 b
24.5 a
0.0 b
58.3 a
0.0 b
33.4 a
0.0 b
63.5 a
0.0 b
63.4 a
0.0 b
CCSD         56.5 a
0.0 b
27.2 a
0.0 b
60.3 a
0.0 b
35.6 a
0.0 b
66.0 a
0.0 b
65.8 a
0.0 b
CCSD=FULL         56.5 a
0.0 b
27.2 a
0.0 b
60.3 a
0.0 b
35.6 a
0.0 b
65.8 a
0.0 b
65.6 a
0.0 b
CCSD(T)         57.9 a
0.0 b
28.9 a
0.0 b
61.5 a
0.0 b
37.0 a
0.0 b
67.1 a
0.0 b
67.0 a
0.0 b
CCSD(T)=FULL         57.9 a
0.0 b
28.9 a
0.0 b
61.5 a
0.0 b
36.9 a
0.0 b
67.0 a
0.0 b
66.8 a
0.0 b

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* 24.8 a
0.0 b
27.2 a
0.0 b
25.0 a
0.0 b
29.1 a
0.0 b
26.4 a
0.0 b
25.0 a
0.0 b
MP2FC// B3LYP/6-31G* 14.7 a
0.0 b
27.9 a
0.0 b
25.5 a
0.0 b
29.8 a
0.0 b
26.9 a
0.0 b
25.5 a
0.0 b
MP2FC// MP2FC/6-31G* 26.8 a
0.0 b
30.2 a
0.0 b
27.0 a
0.0 b
32.2 a
0.0 b
28.4 a
0.0 b
27.0 a
0.0 b
MP4// HF/6-31G* 33.3 a
0.0 b
35.9 a
0.0 b
33.9 a
0.0 b
    33.9 a
0.0 b
MP4// B3LYP/6-31G*   37.0 a
0.0 b
34.3 a
0.0 b
    34.3 a
0.0 b
MP4// MP2/6-31G* 35.1 a
0.0 b
  36.1 a
0.0 b
    36.1 a
0.0 b
Coupled Cluster CCSD// HF/6-31G* 34.2 a
0.0 b
37.0 a
0.0 b
34.9 a
0.0 b
37.9 a
0.0 b
  34.9 a
0.0 b
CCSD(T)// HF/6-31G* 35.3 a
0.0 b
38.7 a
0.0 b
35.9 a
0.0 b
39.3 a
0.0 b
  35.9 a
0.0 b
CCSD// B3LYP/6-31G* 24.0 a
0.0 b
37.5 a
0.0 b
35.0 a
0.0 b
    35.0 a
0.0 b
CCSD(T)// B3LYP/6-31G* 24.4 a
0.0 b
39.3 a
0.0 b
36.3 a
0.0 b
    36.3 a
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)     36.0 a
0.0 b
    36.0 a
0.0 b
CCSD// MP2FC/6-31G* 35.8 a
0.0 b
39.8 a
0.0 b
36.5 a
0.0 b
40.8 a
0.0 b
37.3 a
0.0 b
36.5 a
0.0 b
CCSD(T)// MP2FC/6-31G* 37.5 a
0.0 b
41.9 a
0.0 b
38.1 a
0.0 b
42.6 a
0.0 b
38.9 a
0.0 b
38.1 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.