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

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

Isomers of C4H7Cl

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2ClCHCHCH3 591979 2-Butene, 1-chloro- 0.0 sketch of 2-Butene, 1-chloro-
b CH2CHCHClCH3 563520 1-Butene, 3-chloro- 3.8 sketch of 1-Butene, 3-chloro-
c CH3CClCHCH3 4894615 2-Butene, 2-chloro-, (E)- 6.3 sketch of 2-Butene, 2-chloro-, (E)-
d CH3CClCHCH3 4628211 2-Butene, 2-chloro-, (Z)- 11.7 sketch of 2-Butene, 2-chloro-, (Z)-
e CH2CClCH2CH3 2211703 1-Butene, 2-chloro- 20.1 sketch of 1-Butene, 2-chloro-
f CH2CHCH2CH2Cl 927731 1-Butene, 4-chloro- 20.5 sketch of 1-Butene, 4-chloro-
g CHClCHCH2CH3 7611861 (Z)-1-Chloro-1-butene 30.1 sketch of (Z)-1-Chloro-1-butene
h CHClCHCH2CH3 7611872 (E)-1-Chloro-1-butene 32.8 sketch of (E)-1-Chloro-1-butene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
21.6 b
4.6 c
3.0 d
18.0 e
14.5 f
6.9 g
4.3 h
PM3 0.0 a
10.3 b
-16.8 c
-16.9 d
6.5 e
18.5 f
8.7 g
5.3 h
PM6 0.0 a
-0.8 b
-24.2 c
-25.3 d
-7.0 e
13.9 f
7.3 g
4.8 h
MNDOd 0.0 a
24.2 b
1.9 c
0.5 d
23.0 e
24.4 f
18.0 g
12.0 h
composite G3 0.0 a
-288.4 b
-298.7 c
-305.1 d
-292.0 e
-274.8 f
-278.7 g
-280.4 h
G3B3 0.0 a
-6.1 b
-15.9 c
-22.3 d
-9.8 e
6.6 f
3.4 g
1.8 h
G3MP2 0.0 a
-288.1 b
-298.6 c
-304.8 d
-292.1 e
-275.0 f
-278.8 g
-280.3 h
CBS-Q 0.0 a
-6.6 b
-14.7 c
-20.4 d
-6.9 e
8.9 f
5.1 g
2.4 h
Group additivity gaw 0.0 a
-6.3 b
-25.5 d
-9.2 e
13.0 f
5.0 h
molecular mechanics DREIDING
  c
MM3 0.0 a
14.6 b
58.0 c
59.4 d
65.6 e
14.7 f
62.1 g
59.3 h
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 0.0 a
2.4 b
-17.3 c
-22.9 d
-4.3 e
11.4 f
0.5 g
-3.8 h 		0.0 a
-12.2 b
-3.5 c
-8.4 d
2.9 e
1.1 f
15.0 g
11.5 h 		0.0 a
-7.3 b
-8.5 c
-14.0 d
-3.0 e
1.6 f
4.2 g
0.1 h 		0.0 a
-6.5 b
-2.9 c
-8.3 d
6.2 e
5.3 f
15.8 g
12.7 h
  b
  c
  d
  e
  f
  g
  h 		0.0 a
-2.3 b
-7.1 c
-12.9 d
-0.2 e
4.8 f
6.2 g
2.7 h 		  0.0 a
-3.7 b
-4.4 c
-10.1 d
1.6 e
3.1 f
8.6 g
5.1 h 		0.0 a
2.9 b
2.9 c
-2.7 d
8.8 e
10.0 f
16.1 g
12.7 h 		0.0 a
4.9 b
-1.4 c
-6.7 d
5.6 e
11.9 f
12.2 g
9.0 h 		0.0 a
2.9 b
0.9 c
-4.8 d
6.4 e
9.9 f
14.3 g
10.8 h 		0.0 a
-2.8 b
-5.6 c
-11.6 d
0.9 e
4.3 f
7.7 g
4.5 h 		0.0 a
-2.5 b
-5.0 c
-10.6 d
0.6 e
3.7 f
7.8 g
4.3 h 		0.0 a
2.3 b
4.2 c
-1.5 d
8.6 e
9.3 f
16.9 g
13.8 h 		0.0 a
-2.7 b
-4.5 c
-10.2 d
1.1 e
3.5 f
8.3 g
4.8 h
density functional LSDA 0.0 a
8.9 b
-22.0 c
-27.8 d
-5.7 e
19.7 f
1.3 g
1.1 h 		0.0 a
-5.5 b
-14.2 c
-21.4 d
-4.3 e
11.7 f
12.5 g
14.9 h 		0.0 a
-2.5 b
-21.6 c
-28.5 d
-12.3 e
9.8 f
-1.0 g
1.3 h 		0.0 a
2.6 b
-13.2 c
-19.6 d
-0.5 e
18.5 f
13.2 g
15.5 h 		0.0 a
4.7 b
-20.8 c
-27.2 d
-8.7 e
15.9 f
1.5 g
3.4 h 		0.0 a
4.5 b
-21.1 c
-27.5 d
-9.2 e
15.8 f
1.1 g
3.4 h 		0.0 a
3.1 b
-18.5 c
-25.1 d
-8.1 e
14.9 f
3.3 g
4.8 h 		0.0 a
2.4 b
-17.5 c
-24.0 d
-7.6 e
14.8 f
3.7 g
5.7 h 		0.0 a
2.0 b
-18.0 c
-24.4 d
-8.0 e
14.7 f
3.9 g
6.2 h 		0.0 a
4.3 b
-23.3 c
-29.4 d
-11.5 e
16.0 f
0.0 g
2.5 h 		  0.0 a
3.3 b
-21.6 c
-28.3 d
-10.7 e
14.2 f
0.2 g
2.7 h 		0.0 a
3.8 b
-20.5 c
-27.0 d
-10.3 e
14.8 f
1.2 g
3.6 h 		0.0 a
2.9 b
-18.5 c
-25.2 d
-9.7 e
14.2 f
2.9 g
5.7 h 		 
BLYP 0.0 a
0.9 b
-21.6 c
-26.5 d
-6.9 e
12.9 f
-1.2 g
-5.3 h 		0.0 a
-10.2 b
-9.7 c
-14.5 d
0.4 e
6.4 f
12.5 g
9.2 h 		0.0 a
-5.4 b
-14.2 c
-19.2 d
-4.5 e
6.5 f
2.9 g
-0.7 h 		0.0 a
-6.2 b
-10.3 c
-15.2 d
1.9 e
9.9 f
11.8 g
8.8 h 		0.0 a
-0.4 b
-14.7 c
-19.9 d
-2.8 e
10.5 f
3.8 g
0.5 h 		0.0 a
-0.5 b
-14.5 c
-19.8 d
-3.0 e
9.1 f
3.7 g
0.6 h 		0.0 a
-2.4 b
-12.3 c
-17.8 d
-2.4 e
8.7 f
5.2 g
1.5 h 		0.0 a
-2.6 b
-12.7 c
-17.9 d
-2.2 e
7.6 f
4.7 g
1.4 h 		0.0 a
6.1 b
-3.4 c
-8.5 d
6.8 e
17.7 f
14.1 g
10.9 h 		0.0 a
7.2 b
-8.7 c
-13.5 d
2.6 e
18.5 f
10.6 g
7.7 h 		  0.0 a
-1.0 b
-14.1 c
-19.7 d
-4.1 e
9.4 f
2.9 g
0.1 h 		  0.0 a
5.9 b
-3.7 c
-9.2 d
4.4 e
16.6 f
12.9 g
10.2 h 		 
B1B95 0.0 a
4.1 b
-21.6 c
-26.4 d
-6.7 e
14.4 f
-1.1 g
-3.6 h 		0.0 a
-9.6 b
-11.2 c
-17.0 d
-3.5 e
5.7 f
10.7 g
10.2 h 		0.0 a
-4.4 b
-15.5 c
-21.6 d
-8.5 e
5.9 f
0.5 g
-0.4 h 		0.0 a
-3.3 b
-11.9 c
-17.9 d
-1.0 e
10.2 f
9.7 g
9.2 h 		0.0 a
1.8 b
-16.1 c
-22.1 d
-5.7 e
10.6 f
1.2 g
0.4 h 		0.0 a
2.0 b
-16.1 c
-22.3 d
-5.9 e
10.9 f
1.3 g
0.6 h 		0.0 a
0.1 b
-14.5 c
-20.8 d
-5.5 e
9.3 f
2.3 g
1.4 h 		0.0 a
-0.3 b
-14.3 c
-20.3 d
-5.2 e
9.2 f
2.4 g
1.9 h 		0.0 a
-0.6 b
-14.2 c
-20.3 d
-5.3 e
9.3 f
3.0 g
2.4 h 		0.0 a
2.6 b
-17.6 c
-23.2 d
-7.3 e
11.5 f
0.9 g
0.2 h 		  0.0 a
2.0 b
-15.3 c
-21.9 d
-6.1 e
10.6 f
2.1 g
1.4 h 		0.0 a
2.1 b
-14.7 c
-20.8 d
-6.1 e
10.4 f
2.4 g
1.7 h 		0.0 a
-13.1 c
-19.6 d
-5.9 e
9.2 f
3.6 g
3.4 h 		 
B3LYP 0.0 a
2.1 b
-20.7 c
-25.7 d
-6.2 e
12.8 f
-0.6 g
-4.1 h 		0.0 a
-10.0 b
-9.0 c
-14.1 d
0.2 e
5.5 f
12.7 g
10.0 h 		0.0 a
-5.1 b
-13.8 c
-19.1 d
-5.1 e
5.7 f
2.6 g
-0.4 h 		0.0 a
-5.0 b
-9.5 c
-14.7 d
2.1 e
9.4 f
12.2 g
9.8 h 		0.0 a
0.1 b
-14.1 c
-19.4 d
-3.1 e
9.7 f
3.7 g
0.9 h 		0.0 a
0.1 b
-13.8 c
-19.3 d
-3.2 e
9.7 f
3.7 g
1.2 h 		0.0 a
-1.8 b
-11.7 c
-17.4 d
-2.6 e
7.9 f
5.2 g
2.2 h 		0.0 a
-1.9 b
-11.9 c
-17.3 d
-2.4 e
8.0 f
5.0 g
2.3 h 		0.0 a
5.0 b
-4.4 c
-9.8 d
4.8 e
15.2 f
12.7 g
10.1 h 		0.0 a
6.5 b
-9.3 c
-14.4 d
1.2 e
16.5 f
9.2 g
6.9 h 		0.0 a
5.2 b
-6.7 c
-12.3 d
2.3 e
14.9 f
10.5 g
7.9 h 		0.0 a
5.3 b
-7.6 c
-13.4 d
1.8 e
14.6 f
9.2 g
7.0 h 		0.0 a
6.1 b
-6.4 c
-11.9 d
2.8 e
15.2 f
10.5 g
7.9 h 		0.0 a
4.9 b
-4.4 c
-10.1 d
3.0 e
14.4 f
11.8 g
9.8 h 		 
B3LYPultrafine         0.0 a
0.2 b
-14.1 c
-19.4 d
-3.1 e
9.7 f
3.7 g
1.0 h 		                   
B3PW91 0.0 a
2.8 b
-21.5 c
-26.6 d
-6.5 e
13.4 f
-1.2 g
-5.0 h 		0.0 a
-9.9 b
-10.6 c
-16.2 d
-1.8 e
5.7 f
11.4 g
9.2 h 		0.0 a
-4.8 b
-15.2 c
-21.1 d
-6.9 e
6.0 f
1.2 g
-1.4 h 		0.0 a
-3.9 b
-11.4 c
-16.8 d
0.5 e
10.1 f
10.7 g 		0.0 a
1.4 b
-15.7 c
-21.3 d
-4.5 e
10.4 f
2.2 g
-0.2 h 		0.0 a
1.5 b
-15.5 c
-21.3 d
-4.6 e
10.6 f
2.3 g
0.1 h 		0.0 a
-0.2 b
-13.8 c
-19.8 d
-4.2 e
3.5 g
1.0 h 		0.0 a
-0.5 b
-13.6 c
-19.4 d
-3.9 e
8.9 f
3.6 g
1.5 h 		0.0 a
5.4 b
-7.6 c
-13.2 d
2.2 e
15.2 f
10.2 g
8.2 h 		0.0 a
7.3 b
-11.7 c
-17.1 d
-0.8 e
16.5 f
6.9 g
4.9 h 		  0.0 a
1.3 b
-14.9 c
-20.9 d
-4.6 e
10.3 f
2.8 g
0.9 h 		0.0 a
1.9 b
-14.5 c
-20.2 d
-4.6 e
10.4 f
3.0 g
0.9 h 		0.0 a
5.6 b
-7.5 c
-13.4 d
0.9 e
14.7 f
9.7 g
8.1 h 		 
mPW1PW91 0.0 a
3.0 b
-21.4 c
-26.6 d
-6.6 e
13.3 f
-1.1 g
-4.4 h 		0.0 a
-3.8 b
-4.2 c
-9.9 d
4.1 e
11.7 f
17.8 g
16.0 h 		0.0 a
-5.2 b
-15.3 c
-21.3 d
-7.7 e
5.5 f
0.9 g
-1.2 h 		0.0 a
4.1 b
-3.3 c
-8.8 d
8.1 e
17.8 f
18.8 g
17.1 h 		0.0 a
6.2 b
-10.5 c
-16.3 d
0.1 e
15.2 f
7.3 g
5.2 h 		0.0 a
6.0 b
-10.7 c
-16.6 d
-0.3 e
15.1 f
7.0 g
5.3 h 		0.0 a
4.8 b
-8.5 c
-14.5 d
0.5 e
8.8 g
6.6 h 		0.0 a
5.1 b
-7.8 c
-13.6 d
1.4 e
14.4 f
9.4 g
7.6 h 		0.0 a
4.7 b
-8.1 c
-13.8 d
1.2 e
14.3 f
9.7 g
8.0 h 		0.0 a
6.6 b
-12.2 c
-17.6 d
-1.7 e
15.7 f
6.3 g
4.7 h 		  0.0 a
5.2 b
-10.8 c
-16.9 d
-0.8 e
14.2 f
7.0 g
5.5 h 		0.0 a
6.3 b
-9.9 c
-15.7 d
-0.4 e
14.8 f
7.6 g
5.9 h 		0.0 a
4.8 b
-7.8 c
-13.9 d
0.1 e
13.9 f
9.4 g
8.1 h 		 
PBEPBE 0.0 a
2.7 b
-23.4 c
-28.5 d
-7.9 e
14.0 f
-2.1 g
-5.3 h 		0.0 a
-9.9 b
-12.6 c
-18.3 d
-3.2 e
6.7 f
10.7 g
8.9 h 		0.0 a
-0.0 b
-12.4 c
-18.2 d
-3.4 e
11.7 f
5.4 g
3.3 h 		0.0 a
5.0 b
-4.2 c
-9.7 d
8.1 e
20.3 f
19.1 g
17.4 h 		0.0 a
7.1 b
-12.2 c
-17.8 d
-0.2 e
17.3 f
7.1 g
5.1 h 		0.0 a
6.8 b
-12.3 c
-18.1 d
-0.6 e
17.1 f
6.8 g
5.1 h 		0.0 a
5.5 b
-9.8 c
-15.8 d
0.3 e
16.1 f
8.7 g
6.5 h 		0.0 a
5.8 b
-9.1 c
-14.9 d
1.2 e
16.6 f
9.2 g
7.3 h 		0.0 a
5.3 b
-9.4 c
-15.1 d
0.9 e
16.4 f
9.4 g
7.6 h 		0.0 a
7.0 b
-14.2 c
-19.6 d
-2.6 e
17.5 f
5.8 g
4.3 h 		0.0 a
5.6 b
-11.9 c
-17.8 d
-1.8 e
16.1 f
7.1 g
5.3 h 		0.0 a
5.8 b
-12.7 c
-18.7 d
-2.0 e
15.8 f
5.8 g
4.4 h 		0.0 a
6.5 b
-11.7 c
-17.6 d
-1.3 e
16.4 f
6.9 g
5.2 h 		0.0 a
5.4 b
-9.7 c
-15.7 d
-0.9 e
15.7 f
8.5 g
7.2 h 		 
PBEPBEultrafine         0.0 a
7.1 b
-12.2 c
-17.8 d
-0.2 e
17.2 f
7.1 g
5.1 h 		                   
Moller Plesset perturbation MP2FC 0.0 a
1.1 b
-19.5 c
-24.3 d
-7.0 e
11.0 f
-0.1 g
-4.5 h 		0.0 a
-13.5 b
-12.4 c
-17.8 d
-6.9 e
3.0 f
9.1 g
6.1 h 		0.0 a
-11.3 b
-16.6 c
-22.9 d
-11.3 e
2.3 f
1.2 g
-2.3 h 		0.0 a
-9.6 b
-12.5 c
-18.3 d
-4.5 e
6.5 f
9.7 g
6.7 h 		0.0 a 0.0 a
-7.8 b
-18.6 c
-25.2 d
-12.0 e
5.3 f
-0.4 g
-3.3 h 		0.0 a
-11.3 b
-17.1 c
-23.6 d
-11.6 e
2.7 f
1.6 g
-2.1 h 		0.0 a
-10.7 b
-17.1 c
-23.3 d
-11.6 e
2.7 f
1.4 g
-1.4 h 		0.0 a
-4.8 b
-10.7 c
-16.7 d
-5.7 e
8.5 f
7.3 g
4.6 h
  b
  c
  d
  e
  f
  g
  h 		  0.0 a
-7.7 b
-17.8 c
-24.1 d
-12.1 e
4.5 f
-0.2 g
-2.6 h 		0.0 a
-2.7 b
-19.6 d
-7.8 e
5.5 g
4.1 h 		   
MP2FU         0.0 a
-7.7 b
-19.0 c
-25.5 d
-11.5 e
5.7 f
0.2 g
-2.8 h 		0.0 a
-2.9 b
-14.1 c
-20.7 d
-7.4 e
10.6 f
4.7 g
1.8 h 		0.0 a
-11.5 b
-17.7 c
-24.2 d
-12.1 e
2.9 f
1.5 g
-2.2 h 		0.0 a
-4.9 b
-11.7 c
-18.1 d
-6.2 e
8.7 f
7.2 g
4.5 h 		0.0 a
-5.0 b
-11.3 c
-17.5 d
-6.3 e
8.4 f
7.1 g
4.5 h 		           
MP3         0.0 a
-0.0 b
-9.5 c
-15.7 d
-2.9 e
10.4 f
6.1 g
3.9 h 		                   
Configuration interaction CID         0.0 a
-4.0 b
-13.0 c
-18.9 d
-5.8 e
5.6 f
2.6 g
-0.1 h 		                   
CISD         0.0 a
-4.1 b
-13.0 c
-18.9 d
-5.9 e
5.5 f
2.6 g
-0.2 h 		                   
Quadratic configuration interaction QCISD   0.0 a
-13.0 b
-9.4 c
-14.4 d
-4.5 e
1.5 f
9.8 g
7.2 h 		      0.0 a
-6.2 b
NC		  
NC		            
Coupled Cluster CCD         0.0 a
-5.4 b
-14.3 c
-7.9 e
4.9 f
1.4 g
-1.1 h 		                   
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
4.5 b
13.4 c
7.1 d
21.0 e
13.0 f
28.5 g
24.1 h 		0.0 a
3.9 b
6.9 c
-0.3 d
12.3 e
10.3 f
17.4 g
12.5 h 		0.0 a
2.7 b
11.4 c
5.9 d
18.8 e
11.7 f
27.9 g
24.4 h 		0.0 a
2.8 b
3.6 c
-2.3 d
8.9 e
9.1 f
16.4 g
12.2 h 		0.0 a
2.6 b
11.1 c
6.0 d
19.5 e
11.5 f
28.5 g
25.3 h 		0.0 a
2.4 b
11.1 c
5.7 d
19.5 e
11.6 f
28.5 g
25.3 h
density functional B1B95 0.0 a
-2.8 b
-9.3 c
-15.8 d
0.9 e
8.4 f
8.7 g
7.4 h 		0.0 a
0.1 b
-13.6 c
-20.6 d
-4.8 e
9.2 f
0.9 g
-0.7 h 		       
B3LYP 0.0 a
5.7 b
6.7 c
0.6 d
16.0 e
17.9 f
24.8 g
21.3 h 		0.0 a
5.5 b
-1.3 c
-8.0 d
7.0 e
15.1 f
13.6 g
9.8 h 		0.0 a
4.3 b
4.0 c
-1.4 d
13.2 e
16.5 f
23.4 g
20.6 h 		0.0 a
4.4 b
-4.2 c
-10.0 d
4.0 e
13.7 f
12.4 g
9.1 h 		0.0 a
4.2 b
1.7 c
-3.2 d
12.1 e
16.6 f
23.0 g
21.0 h 		0.0 a
4.0 b
1.7 c
-3.4 d
12.1 e
16.6 f
22.9 g
20.9 h
Moller Plesset perturbation MP2FC 0.0 a
-0.8 b
0.1 c
-5.7 d
5.2 e
12.6 f
20.1 g
16.8 h 		0.0 a
-2.5 b
-7.5 c
-15.2 d
-2.4 e
10.2 f
9.6 g
6.5 h 		0.0 a
-4.6 b
0.3 c
-5.3 d
4.7 e
10.0 f
20.5 g
17.5 h 		0.0 a
-5.9 b
-8.7 c
-15.0 d
-4.2 e
7.4 f
10.0 g
6.3 h 		0.0 a
-4.9 b
-2.2 c
-7.7 d
3.1 e
9.0 f
17.9 g
15.2 h 		0.0 a
-5.4 b
-0.8 c
-5.8 d
4.6 e
9.3 f
20.3 g
17.2 h
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*   0.0 a
-284.6 b
-295.3 c
-301.7 d
-289.6 e
-271.9 f
-277.5 g
-279.8 h 		0.0 a
-231.7 b
-214.4 c
-251.5 d
-230.6 e
-201.4 f
-286.0 g
-237.3 h 		 
MP2FC// B3LYP/6-31G*   0.0 a
-6.9 b
-17.9 c
-24.3 d
-12.4 e
4.8 f
-0.6 g
-2.7 h 		   
MP2FC// MP2FC/6-31G*
NC		   0.0 a
-285.6 c
-291.8 d
-280.3 e
-266.8 g 		0.0 a
-279.6 b
-282.3 c
-289.3 d
-279.4 e
-265.2 f
-263.5 g
-265.0 h
MP4// HF/6-31G*   0.0 a
-283.3 b
-291.9 c
-297.9 d
-286.8 e
-272.7 f
-276.6 g
-278.7 h 		   
MP4// MP2/6-31G*
NC		      
Coupled Cluster CCSD// HF/6-31G*   0.0 a
-283.1 b
-291.1 c
-297.0 d
-286.0 e
-273.0 f
-276.4 g
-278.5 h
NC		  
CCSD(T)// HF/6-31G*   0.0 a
-284.0 b
-292.6 c
-298.6 d
-287.4 e
-272.8 f
-277.1 g
-279.2 h
NC		  
CCSD// MP2FC/6-31G*
NC		      
CCSD(T)// MP2FC/6-31G*
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.