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

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

Isomers of C5H6S

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H6S 616444 Thiophene, 3-methyl- 0.0 sketch of Thiophene, 3-methyl-
b C5H6S 554143 Thiophene, 2-methyl- 1.8 sketch of Thiophene, 2-methyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
2.9 b
PM3 0.0 a
8.7 b
PM6 0.0 a
-6.5 b
MNDOd 0.0 a
-3.7 b
composite G1 0.0 a
0.0 b
G2MP2 0.0 a
0.4 b
G2 0.0 a
0.2 b
G3 0.0 a
0.2 b
G3B3 0.0 a
-0.0 b
G3MP2 0.0 a
0.3 b
molecular mechanics MM3 0.0 a
0.3 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 0.0 a
-0.4 b 		0.0 a
-5.0 b 		0.0 a
-0.8 b 		0.0 a
-3.3 b 		0.0 a
-0.1 b 		0.0 a
-0.2 b 		  0.0 a
-0.3 b 		0.0 a
-0.3 b 		0.0 a
0.3 b 		0.0 a
0.2 b 		0.0 a
-0.3 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		0.0 a
0.1 b
density functional LSDA 0.0 a
-1.6 b 		0.0 a
-6.0 b 		0.0 a
-1.5 b 		0.0 a
-3.6 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.4 b 		0.0 a
-0.6 b 		0.0 a
-0.0 b 		  0.0 a
-0.4 b 		0.0 a
-0.1 b 		0.0 a
-0.4 b 		 
BLYP 0.0 a
-1.5 b 		0.0 a
-5.0 b 		  0.0 a
-3.0 b 		0.0 a
0.1 b 		0.0 a
-0.0 b 		0.0 a
-0.1 b 		  0.0 a
-0.5 b 		0.0 a
-0.2 b 		  0.0 a
-0.3 b 		0.0 a
-0.3 b 		0.0 a
-0.2 b 		 
B1B95 0.0 a
-1.2 b 		0.0 a
-5.4 b 		0.0 a
-1.3 b 		0.0 a
-3.4 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.2 b 		0.0 a
-0.2 b 		0.0 a
-0.3 b 		0.0 a
0.2 b 		  0.0 a
-0.4 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		 
B3LYP 0.0 a
-1.2 b 		0.0 a
-4.9 b 		0.0 a
-1.1 b 		0.0 a
-2.9 b 		0.0 a
0.2 b 		0.0 a
0.1 b 		0.0 a
-0.0 b 		0.0 a
-0.2 b 		0.0 a
-0.3 b 		0.0 a
0.1 b 		0.0 a
0.2 b 		0.0 a
-0.2 b 		0.0 a
0.0 b 		0.0 a
-0.0 b 		 
B3LYPultrafine         0.0 a
0.2 b 		                   
B3PW91 0.0 a
-1.3 b 		0.0 a
-5.4 b 		0.0 a
-1.3 b 		0.0 a
-3.3 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.2 b 		0.0 a
-0.4 b 		0.0 a
-0.5 b 		0.0 a
0.1 b 		  0.0 a
-0.4 b 		0.0 a
-0.0 b 		0.0 a
-0.2 b 		 
mPW1PW91 0.0 a
-1.2 b 		0.0 a
-5.4 b 		0.0 a
-1.2 b 		0.0 a
-3.4 b 		0.0 a
0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.2 b 		0.0 a
-0.3 b 		0.0 a
-0.4 b 		0.0 a
0.2 b 		  0.0 a
-0.4 b 		0.0 a
0.0 b 		0.0 a
-0.2 b 		 
PBEPBE 0.0 a
-1.6 b 		0.0 a
-5.5 b 		0.0 a
-1.5 b 		0.0 a
-3.5 b 		0.0 a
-0.1 b 		0.0 a
-0.3 b 		0.0 a
-0.3 b 		0.0 a
-0.5 b 		0.0 a
-0.6 b 		0.0 a
-0.1 b 		0.0 a
-0.1 b 		0.0 a
-0.5 b 		0.0 a
-0.2 b 		0.0 a
-0.3 b 		 
PBEPBEultrafine         0.0 a
-0.1 b 		                   
Moller Plesset perturbation MP2FC 0.0 a
-0.8 b 		0.0 a
-4.4 b 		0.0 a
-0.8 b 		0.0 a
-2.7 b 		  0.0 a
-0.5 b 		0.0 a
-0.6 b 		0.0 a
-0.3 b 		0.0 a
-0.0 b 		0.0 a
-0.0 b 		  0.0 a
-0.0 b 		     
MP2FU         0.0 a
-0.8 b 		    0.0 a
-0.3 b 		0.0 a
0.0 b 		           
MP3         0.0 a
-0.1 b 		                   
Quadratic configuration interaction QCISD           0.0 a 0.0 a   0.0 a            
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
-2.2 b 		0.0 a
0.7 b 		0.0 a
-1.8 b 		0.0 a
0.1 b 		0.0 a
-0.7 b 		0.0 a
-0.6 b
density functional B1B95 0.0 a
-1.8 b 		0.0 a
0.9 b 		       
B3LYP 0.0 a
-1.5 b 		0.0 a
0.9 b 		0.0 a
-1.5 b 		0.0 a
0.5 b 		0.0 a
0.1 b 		0.0 a
0.3 b
Moller Plesset perturbation MP2FC 0.0 a
-1.3 b 		0.0 a
1.0 b 		0.0 a
0.5 b 		0.0 a
0.5 b 		0.0 a
-0.7 b 		0.0 a
-0.4 b
Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
0.1 b 		0.0 a
-0.0 b 		 
MP2FC// B3LYP/6-31G* 0.0 a
-0.2 b 		   
MP2FC// MP2FC/6-31G*     0.0 a
-0.5 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 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.