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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

Isomers of C4H7Cl

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCHClCH3 563520 1-Butene, 3-chloro-   sketch of 1-Butene, 3-chloro-
b CH2ClCHCHCH3 591979 2-Butene, 1-chloro-   sketch of 2-Butene, 1-chloro-
c CH2CHCH2CH2Cl 927731 1-Butene, 4-chloro-   sketch of 1-Butene, 4-chloro-
d CH2CClCH2CH3 2211703 1-Butene, 2-chloro-   sketch of 1-Butene, 2-chloro-
e CH3CClCHCH3 4628211 2-Butene, 2-chloro-, (Z)-   sketch of 2-Butene, 2-chloro-, (Z)-
f CH3CClCHCH3 4894615 2-Butene, 2-chloro-, (E)-   sketch of 2-Butene, 2-chloro-, (E)-
g CHClCHCH2CH3 7611861 (Z)-1-Chloro-1-butene   sketch of (Z)-1-Chloro-1-butene
h CHClCHCH2CH3 7611872 (E)-1-Chloro-1-butene   sketch of (E)-1-Chloro-1-butene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3
NC
NC
NC
NC
NC
NC
NC

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a
-9.0 b
9.3 c
-6.5 d
-26.2 e
-20.9 f
-2.1 g
-6.5 h
0.0 a
3.6 b
13.4 c
15.3 d
2.9 e
7.7 f
27.0 g
23.2 h
0.0 a
1.0 b
9.0 c
4.5 d
-7.6 e
-2.2 f
11.3 g
7.0 h
0.0 a
-2.8 b
12.1 c
13.0 d
-2.5 e
2.7 f
22.2 g
18.8 h
0.0 a
-4.9 b
7.1 c
2.4 d
-11.4 e
-5.9 f
8.1 g
4.1 h
0.0 a
-4.6 b
7.3 c
2.4 d
-11.4 e
-5.8 f
8.3 g
4.6 h
0.0 a
-3.2 b
7.0 c
5.2 d
-7.3 e
-1.5 f
12.0 g
8.0 h
0.0 a
-3.9 b
7.0 c
5.6 d
-7.2 e
-1.6 f
12.2 g
8.4 h
0.0 a
-3.4 b
7.3 c
6.1 d
-6.4 e
-0.9 f
13.0 g
9.4 h
0.0 a
-5.3 b
7.3 c
1.0 d
-12.3 e
-7.2 f
7.2 g
3.7 h
0.0 a
7.2 c
3.8 d
-8.4 e
-2.8 f
11.2 g
7.4 h
0.0 a
-3.4 b
6.6 c
6.2 d
-6.0 e
-0.2 f
13.2 g
9.2 h
0.0 a
-3.8 b
7.3 c
4.0 d
-9.5 e
-3.6 f
10.4 g
7.0 h
0.0 a
-4.5 b
6.5 c
3.4 d
-8.8 e
-3.3 f
10.1 g
6.4 h
0.0 a
-2.7 b
7.3 c
6.6 d
-4.5 e
1.0 f
14.5 g
11.1 h
0.0 a
-4.6 b
6.4 c
4.1 d
-8.2 e
-2.7 f
10.8 g
7.1 h
0.0 a
-4.6 b
6.4 c
4.0 d
-8.2 e
-2.7 f
10.8 g
7.1 h
density functional LSDA 0.0 a
-9.3 b
11.2 c
-14.3 d
-37.3 e
-31.8 f
-7.7 g
-8.1 h
0.0 a
17.4 c
1.4 d
-16.5 e
-9.4 f
18.0 g
20.0 h
0.0 a
2.1 b
12.5 c
-9.4 d
-26.6 e
-19.8 f
1.7 g
3.4 h
0.0 a
-3.0 b
16.2 c
-2.7 d
-22.7 e
-16.5 f
10.7 g
12.6 h
0.0 a
-5.0 b
11.6 c
-12.9 d
-32.4 e
-26.0 f
-3.0 g
-1.6 h
0.0 a
-4.9 b
11.5 c
-13.3 d
-32.5 e
-26.1 f
-3.2 g
-1.4 h
0.0 a
-3.5 b
12.1 c
-10.8 d
-28.8 e
-22.2 f
0.3 g
1.4 h
0.0 a
-2.8 b
12.6 c
-9.6 d
-27.1 e
-20.5 f
1.4 g
3.0 h
0.0 a
-2.4 b
12.9 c
-9.5 d
-27.0 e
-20.6 f
2.1 g
3.9 h
0.0 a
-4.6 b
12.0 c
-15.3 d
-34.1 e
-28.1 f
-4.1 g
-2.1 h
    0.0 a
-3.6 b
11.2 c
-13.6 d
-32.1 e
-25.4 f
-2.9 g
-0.9 h
0.0 a
-4.1 b
11.3 c
-13.6 d
-31.3 e
-24.8 f
-2.4 g
-0.5 h
0.0 a
-3.2 b
11.6 c
-12.2 d
-28.6 e
-22.1 f
0.2 g
2.5 h
   
BLYP 0.0 a
-9.3 b
12.3 c
-7.7 d
-28.2 e
-23.6 f
-2.3 g
-6.5 h
0.0 a
-0.9 b
16.8 c
10.6 d
-5.1 e
-0.4 f
22.4 g
19.0 h
0.0 a
-2.6 b
12.2 c
1.1 d
-14.6 e
-9.6 f
8.2 g
4.4 h
0.0 a
-6.5 b
16.5 c
8.3 d
-9.6 e
-4.8 f
18.0 g
14.8 h
0.0 a
-8.1 b
11.2 c
-2.1 d
-20.1 e
-15.1 f
4.2 g
0.7 h
0.0 a
-7.9 b
9.9 c
-2.2 d
-19.9 e
-14.7 f
4.2 g
0.8 h
0.0 a
-6.6 b
11.4 c
0.4 d
-16.1 e
-10.7 f
7.6 g
3.7 h
0.0 a
-7.1 b
10.4 c
0.7 d
-16.0 e
-11.0 f
7.3 g
3.7 h
0.0 a
-6.5 b
11.9 c
1.0 d
-15.3 e
-10.3 f
8.0 g
4.5 h
0.0 a
-7.5 b
11.6 c
-4.2 d
-21.3 e
-16.5 f
3.4 g
0.3 h
    0.0 a
-6.5 b
10.6 c
-2.8 d
-19.4 e
-13.8 f
3.9 g
0.9 h

NC
NC
NC
NC
NC
NC
NC
0.0 a
10.9 c
-1.1 d
-15.7 e
-10.5 f
7.0 g
4.0 h
   
B1B95 0.0 a
-23.1 b
10.9 c
-10.7 d
-31.2 e
-27.0 f
-5.3 g
-8.0 h
  0.0 a
2.1 b
10.6 c
-3.7 d
-17.9 e
-11.9 f
5.1 g
3.7 h
0.0 a
-0.8 b
13.9 c
2.5 d
-15.3 e
-9.4 f
12.9 g
12.2 h
0.0 a
-6.6 b
9.1 c
-7.1 d
-24.6 e
-18.7 f
-0.7 g
-1.7 h
0.0 a
20.3 b
9.3 c
-7.4 d
-24.9 e
-18.8 f
-0.7 g
-1.6 h
0.0 a
-3.5 b
9.5 c
-5.1 d
-21.7 e
-15.5 f
1.9 g
1.0 h
0.0 a
-2.6 b
9.8 c
-4.4 d
-20.8 e
-14.8 f
2.5 g
1.9 h
0.0 a
-2.2 b
10.2 c
-4.3 d
-20.4 e
-14.4 f
3.5 g
2.7 h
0.0 a
-6.3 b
9.2 c
-9.5 d
-26.4 e
-20.9 f
-1.6 g
-2.6 h
    0.0 a
-5.1 b
8.9 c
-7.9 d
-24.5 e
-17.9 f
0.4 g
-0.8 h
0.0 a
-6.1 b
8.6 c
-7.8 d
-23.5 e
-17.5 f
0.6 g
-0.6 h

NC
NC
NC
NC
NC
NC
NC
   
B3LYP 0.0 a
-9.2 b
11.1 c
-8.1 d
-28.6 e
-23.8 f
-2.7 g
-6.5 h
0.0 a
0.9 b
15.7 c
10.2 d
-5.0 e
0.1 f
22.4 g
19.6 h
0.0 a
-1.2 b
11.1 c
0.2 d
-14.8 e
-9.5 f
7.6 g
4.3 h
0.0 a
-5.4 b
14.7 c
7.4 d
-10.3 e
-5.2 f
17.1 g
14.5 h
0.0 a
-7.2 b
9.8 c
-2.9 d
-20.2 e
-14.9 f
3.5 g
0.5 h
0.0 a
-6.9 b
9.8 c
-3.0 d
-20.1 e
-14.6 f
3.5 g
0.8 h
0.0 a
-5.6 b
9.9 c
-0.6 d
-16.3 e
-10.7 f
6.9 g
3.6 h
0.0 a
-6.0 b
10.1 c
-0.2 d
-16.1 e
-10.8 f
6.9 g
3.9 h
0.0 a
-5.4 b
10.5 c
0.1 d
-15.5 e
-10.2 f
7.6 g
4.8 h
0.0 a
-6.9 b
10.2 c
-4.9 d
-21.5 e
-16.5 f
2.7 g
0.1 h
0.0 a
9.9 c
-2.6 d
-18.1 e
-12.6 f
5.3 g
2.4 h
0.0 a
-5.5 b
-0.4 d
-16.0 e
-10.2 f
7.3 g
4.3 h
0.0 a
-5.7 b
9.4 c
-3.2 d
-19.4 e
-13.6 f
3.8 g
1.4 h
0.0 a
-6.5 b
9.4 c
-3.0 d
-18.6 e
-13.2 f
4.4 g
1.5 h
0.0 a
-5.3 b
9.7 c
-1.6 d
-15.7 e
-10.2 f
6.9 g
4.5 h
0.0 a
-6.6 b
9.4 c
-2.1 d
-17.7 e
-12.2 f
5.3 g
2.5 h
 
B3LYPultrafine         0.0 a
-7.2 b
9.8 c
-3.0 d
-20.3 e
-15.0 f
3.5 g
0.5 h
                0.0 a
-6.4 b
  0.0 a
-6.6 b
9.4 c
-2.2 d
-17.7 e
-12.2 f
5.2 g
2.5 h
 
B3PW91 0.0 a
-10.3 b
10.9 c
-9.1 d
-30.2 e
-25.4 f
-4.2 g
-8.0 h
0.0 a
2.0 b
15.8 c
8.2 d
-7.1 e
-1.6 f
21.1 g
18.6 h
0.0 a
-0.5 b
11.0 c
-1.9 d
-17.1 e
-11.3 f
6.0 g
3.1 h
0.0 a
-5.3 b
14.2 c
4.6 d
-13.6 e
-8.3 f
14.5 g
0.0 a
-7.5 b
9.3 c
-5.5 d
-23.4 e
-17.8 f
0.9 g
-1.9 h
0.0 a
-7.3 b
9.4 c
-5.7 d
-23.4 e
-17.7 f
0.8 g
-1.6 h
0.0 a
-6.1 b
-3.8 d
-20.3 e
-14.5 f
3.6 g
0.8 h
0.0 a
-6.2 b
9.7 c
-3.1 d
-19.6 e
-13.9 f
4.1 g
1.7 h
0.0 a
-5.8 b
10.0 c
-2.9 d
-19.3 e
-13.7 f
4.8 g
2.5 h
0.0 a
-7.7 b
9.5 c
-7.8 d
-25.0 e
-19.7 f
-0.4 g
-2.7 h
    0.0 a
-6.4 b
9.3 c
-5.6 d
-22.9 e
-16.9 f
1.5 g
-0.7 h
0.0 a
-7.4 b
8.8 c
-6.2 d
-22.8 e
-17.1 f
1.1 g
-1.2 h
0.0 a
-6.0 b
9.3 c
-4.4 d
-19.7 e
-14.0 f
4.0 g
2.1 h
   
mPW1PW91 0.0 a
10.7 c
-9.4 d
-30.5 e
-25.5 f
-4.2 g
-7.7 h
0.0 a
-2.0 b
15.7 c
8.0 d
-6.9 e
-1.3 f
21.3 g
19.4 h
0.0 a
0.6 b
11.0 c
-2.2 d
-16.9 e
-11.0 f
6.1 g
3.7 h
0.0 a
-4.6 b
14.0 c
4.3 d
-13.7 e
-8.3 f
14.6 g
12.7 h
0.0 a
-11.7 b
9.2 c
-5.8 d
-23.2 e
-17.5 f
1.0 g
-1.3 h
0.0 a
-11.5 b
9.3 c
-6.0 d
-23.3 e
-17.5 f
1.0 g
-1.1 h
0.0 a
-10.2 b
-3.9 d
-20.0 e
-14.1 f
4.0 g
1.5 h
0.0 a
-10.4 b
9.5 c
-3.3 d
-19.5 e
-13.7 f
4.3 g
2.2 h
0.0 a
-5.1 b
9.9 c
-3.1 d
-19.2 e
-13.5 f
5.0 g
3.0 h
0.0 a
-7.0 b
9.3 c
-8.0 d
-24.9 e
-19.5 f
-0.3 g
-2.3 h
    0.0 a
-10.8 b
9.2 c
-5.8 d
-22.8 e
-16.7 f
1.8 g
-0.0 h
0.0 a
-6.7 b
8.7 c
-6.4 d
-22.7 e
-16.9 f
1.3 g
-0.7 h
0.0 a
-5.2 b
9.3 c
-4.4 d
-19.4 e
-13.6 f
4.5 g
2.9 h
   
M06-2X     0.0 a
3.7 b
8.9 c
-4.1 d
-18.7 e
-9.7 f
9.3 g
6.8 h
  0.0 a
-2.1 b
-7.0 d
-21.5 e
-14.9 f
3.7 g
2.4 h
                       
PBEPBE 0.0 a
-9.9 b
11.8 c
-10.4 d
-31.8 e
-27.0 f
-4.9 g
-8.2 h
0.0 a
1.8 b
16.8 c
6.8 d
-9.1 e
-3.5 f
20.4 g
18.4 h
0.0 a
-0.5 b
12.0 c
-3.1 d
-18.9 e
-13.1 f
5.4 g
3.0 h
0.0 a
-5.4 b
15.6 c
3.4 d
-15.2 e
-9.9 f
14.0 g
12.1 h
0.0 a
-7.4 b
10.5 c
-6.9 d
-25.5 e
-19.9 f
0.1 g
-2.2 h
0.0 a
-7.2 b
10.6 c
-7.1 d
-25.5 e
-19.8 f
-0.0 g
-2.0 h
0.0 a
-5.9 b
10.8 c
-4.9 d
-22.0 e
-16.1 f
3.2 g
0.7 h
0.0 a
-6.2 b
11.1 c
-4.2 d
-21.4 e
-15.7 f
3.5 g
1.3 h
0.0 a
-5.7 b
11.4 c
-4.0 d
-21.1 e
-15.5 f
4.1 g
2.1 h
0.0 a
-7.3 b
10.7 c
-9.3 d
-27.1 e
-21.9 f
-1.2 g
-3.0 h
    0.0 a
-6.2 b
10.2 c
-7.4 d
-25.1 e
-19.1 f
0.1 g
-1.6 h
0.0 a
-6.9 b
10.2 c
-7.6 d
-24.7 e
-18.9 f
0.4 g
-1.6 h
0.0 a
-5.8 b
10.5 c
-6.0 d
-21.7 e
-15.9 f
3.1 g
1.5 h
   
PBEPBEultrafine         0.0 a
-7.5 b
10.5 c
-6.9 d
-25.5 e
-20.0 f
0.0 g
-2.2 h
                       
PBE1PBE         0.0 a
-6.3 b
9.2 c
-6.5 d
-23.9 e
-18.2 f
0.6 g
-1.4 h
                       
HSEh1PBE   0.0 a
3.5 b
15.9 c
7.5 d
-7.6 e
-1.9 f
21.2 g
19.7 h
    0.0 a
-6.3 b
9.4 c
-6.3 d
-23.9 e
-18.1 f
0.8 g
-1.2 h
  0.0 a
-4.8 b
9.6 c
-4.4 d
-20.5 e
-14.5 f
3.9 g
1.8 h
            0.0 a
-6.1 b
9.0 c
-6.9 d
-23.0 e
-17.2 f
1.3 g
-0.3 h
     
TPSSh         0.0 a
-6.8 b
9.8 c
-4.1 d
-21.4 e
-16.0 f
2.6 g
-0.2 h
  0.0 a
-5.4 b
9.8 c
-2.2 d
-18.2 e
-12.4 f
5.5 g
2.5 h
    0.0 a
-7.2 b
9.9 c
-6.4 d
-23.3 e
-18.1 f
1.2 g
-1.3 h
      0.0 a
-6.8 b
9.2 c
-4.7 d
-20.9 e
-15.3 f
2.9 g
0.4 h
     
wB97X-D     0.0 a
2.9 b
10.2 c
-2.3 d
-14.4 e
-8.9 f
5.8 g
4.9 h
  0.0 a
-3.5 b
9.1 c
-5.2 d
-15.1 f
1.5 g
1.0 h
  0.0 a
-1.9 b
9.4 c
-3.0 d
-11.5 f
4.6 g
4.0 h
  0.0 a
-1.3 b
10.1 c
-2.3 d
-11.0 f
5.6 g
5.6 h
    0.0 a
-2.1 b
9.0 c
-2.8 d
-10.9 f
5.0 g
4.5 h
0.0 a
-41.8 b
9.4 c
-3.0 d
-11.5 f
4.6 g
4.0 h
0.0 a
-3.2 b
9.0 c
-5.3 d
-14.0 f
2.2 g
2.1 h
  0.0 a
-3.2 b
9.0 c
-4.7 d
-18.8 e
-13.3 f
2.8 g
2.8 h
 
B97D3   0.0 a
13.0 b
17.5 c
9.7 d
-4.2 e
0.9 f
24.2 g
22.3 h
    0.0 a
2.4 b
11.5 c
-4.3 d
-20.7 e
-15.2 f
4.5 g
2.5 h
  0.0 a
4.2 b
11.7 c
-2.3 d
-17.2 e
-11.4 f
7.5 g
5.3 h
  0.0 a
4.5 b
12.2 c
-1.5 d
-16.5 e
-11.0 f
8.3 g
6.6 h
  0.0 a
-3.0 b
11.6 c
-4.5 d
-19.5 e
-13.8 f
5.7 g
3.8 h
0.0 a
3.9 b
11.4 c
-2.1 d
-17.1 e
-11.1 f
7.8 g
5.9 h
  0.0 a
2.3 b
11.0 c
-4.8 d
-20.0 e
-14.3 f
4.7 g
3.0 h
  0.0 a
2.5 b
11.0 c
-4.0 d
-19.0 e
-13.3 f
5.7 g
3.9 h
 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-6.5 b
10.3 c
-7.9 d
-26.3 e
-21.7 f
-1.2 g
-5.9 h
0.0 a
7.0 b
16.7 c
6.8 d
-5.2 e
0.0 f
22.4 g
19.1 h
0.0 a
6.9 b
13.8 c
0.2 d
-12.6 e
-6.4 f
12.4 g
8.6 h
0.0 a
1.6 b
16.3 c
5.3 d
-9.7 e
-4.1 f
19.1 g
15.9 h
0.0 a
1.5 b
13.3 c
-3.3 d
-18.4 e
-12.2 f
7.7 g
4.4 h
0.0 a
1.9 b
13.3 c
-4.0 d
-18.3 e
-12.1 f
7.4 g
4.1 h

NC
NC
0.0 a
4.1 b
13.6 c
-0.7 d
-13.8 e
-7.7 f
11.9 g
8.8 h
0.0 a
4.2 b
13.5 c
-0.8 d
-13.0 e
-7.1 f
11.9 g
9.0 h
0.0 a
2.0 b
13.2 c
-5.5 d
-19.7 e
-13.8 f
7.2 g
4.9 h
  0.0 a
4.6 b
13.0 c
0.9 d
-11.4 e
-5.0 f
14.3 g
11.0 h
0.0 a
2.6 b
12.4 c
-4.2 d
-17.3 e
-11.3 f
7.4 g
4.7 h
0.0 a
2.2 b
19.7 c
-4.8 d
-17.7 e
-11.5 f
8.2 g
6.4 h
     
MP2=FULL         0.0 a
1.9 b
13.6 c
-3.6 d
-18.9 e
-12.5 f
7.8 g
4.5 h
0.0 a
2.3 b
13.7 c
-4.3 d
-18.8 e
-12.4 f
7.4 g
4.3 h
0.0 a
4.5 b
14.7 c
-0.6 d
-13.9 e
-7.6 f
12.8 g
8.9 h
0.0 a
4.3 b
13.9 c
-1.1 d
-14.3 e
-8.1 f
11.9 g
8.9 h
0.0 a
4.5 b
13.7 c
-1.1 d
-13.5 e
-7.5 f
11.9 g
9.1 h
               
MP3         0.0 a
-0.5 b
10.7 c
-2.7 d
-16.6 e
-10.7 f
6.0 g
3.5 h
                       
MP3=FULL         0.0 a
-0.2 b
11.0 c
-3.0 d
-17.0 e
-11.0 f
6.0 g
3.5 h
  0.0 a
2.2 b
12.0 c
0.3 d
-11.9 e
-6.0 f
10.9 g
7.7 h
                   
B2PLYP         0.0 a
-3.6 b
-2.9 d
-19.1 e
-13.4 f
5.2 g
2.1 h
                0.0 a
-2.9 b
10.2 c
-3.3 d
-17.6 e
-11.9 f
6.2 g
3.7 h
     
B2PLYP=FULLultrafine         0.0 a
10.9 c
-3.0 d
-19.2 e
-13.6 f
5.2 g
2.1 h
                       
Configuration interaction CID         0.0 a
-1.8 b
9.8 c
-1.5 d
-15.8 e
-10.0 f
6.5 g
3.5 h
                       
CISD         0.0 a
-1.7 b
9.9 c
-1.5 d
-15.7 e
-9.9 f
6.6 g
3.6 h
                       
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
7.0 b
14.7 c
8.6 d
-2.4 e
2.5 f
22.6 g
19.7 h
      0.0 a
0.9 b
0.0 a
2.8 b
  0.0 a
2.9 b
               
Coupled Cluster CCD         0.0 a
-0.0 b
10.5 c
-2.2 d
-10.1 f
6.6 g
3.8 h
                       
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 aug-cc-pVDZ aug-cc-pVTZ 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 0.0 a
-4.8 b
8.8 c
16.8 d
1.9 e
7.9 f
24.0 g
19.3 h
0.0 a
-4.3 b
6.7 c
8.6 d
-5.0 e
2.0 f
13.4 g
8.3 h
0.0 a
-3.1 b
9.4 c
16.4 d
2.4 e
7.8 f
25.1 g
21.4 h
0.0 a
-3.3 b
6.5 c
6.3 d
-5.9 e
-0.2 f
13.4 g
9.0 h
0.0 a
-3.1 b
9.2 c
17.1 d
2.5 e
7.6 f
25.8 g
22.3 h
0.0 a
-2.9 b
9.4 c
17.2 d
2.5 e
7.8 f
25.9 g
22.5 h
    0.0 a
-4.5 b
6.3 c
3.0 d
-9.3 e
-3.7 f
9.8 g
6.0 h
density functional B1B95 0.0 a
11.7 c
4.0 d
-13.6 e
-7.5 f
11.1 g
10.0 h
0.0 a
9.5 c
-4.6 d
-21.4 e
-14.8 f
0.7 g
-1.1 h
             
B3LYP 0.0 a
-6.0 b
12.6 c
10.4 d
-5.8 e
-0.0 f
19.0 g
15.3 h
0.0 a
-5.9 b
10.0 c
1.6 d
-14.2 e
-7.8 f
8.1 g
4.1 h
0.0 a
-4.6 b
12.5 c
9.1 d
-6.4 e
-1.2 f
19.0 g
16.0 h
0.0 a
-4.8 b
9.6 c
-0.2 d
-15.1 e
-9.5 f
8.0 g
4.4 h
0.0 a
-4.6 b
12.8 c
8.1 d
-8.0 e
-3.3 f
18.7 g
16.5 h
0.0 a
-4.4 b
13.0 c
8.4 d
-8.1 e
-3.0 f
18.8 g
16.5 h
    0.0 a
-6.3 b
9.1 c
-3.6 d
-19.4 e
-13.7 f
3.8 g
0.9 h
PBEPBE                 0.0 a
-6.7 b
9.9 c
-8.3 d
-25.5 e
-19.4 f
-0.2 g
-2.2 h
Moller Plesset perturbation MP2 0.0 a
0.5 b
13.7 c
6.1 d
-5.8 e
-0.3 f
20.8 g
17.2 h
0.0 a
2.1 b
13.0 c
0.1 d
-13.6 e
-6.1 f
12.1 g
8.6 h
0.0 a
4.1 b
14.9 c
9.3 d
-1.8 e
3.2 f
24.8 g
21.6 h
0.0 a
5.4 b
13.5 c
1.7 d
-10.3 e
-4.3 f
15.6 g
11.7 h
0.0 a
4.4 b
14.2 c
8.1 d
-3.6 e
1.6 f
22.6 g
19.6 h
0.0 a
4.9 b
15.1 c
10.1 d
-1.4 e
3.5 f
25.4 g
22.0 h
    0.0 a
2.4 b
11.9 c
-5.2 d
-18.2 e
-11.7 f
7.8 g
6.1 h

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
   
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC
NC
NC
     
MP2FC// MP2FC/6-31G*  
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
MP4// HF/6-31G*
NC
NC
NC
NC
NC
NC
     
Coupled Cluster CCSD// HF/6-31G*
NC
NC
NC
NC
NC
NC
     
CCSD(T)// HF/6-31G*
NC
NC
NC
NC
NC
NC
     
CCSD// MP2FC/6-31G*      
NC
NC
NC
NC
NC
NC
CCSD(T)// MP2FC/6-31G*      
NC
NC
NC
NC
NC
NC
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.