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

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

Isomers of C3H6

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) TZVP 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 		46.5 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 -15.1 a
0.0 b 		33.0 a
0.0 b 		33.0 a
0.0 b 		26.6 a
0.0 b 		8.6 a
0.0 b 		9.0 a
0.0 b 		10.6 a
0.0 b 		13.5 a
0.0 b 		13.0 a
0.0 b 		8.4 a
0.0 b 		    11.6 a
0.0 b 		12.3 a
0.0 b 		  9.7 a
0.0 b 		  12.3 a
0.0 b
SVWN   33.0 a
0.0 b 		    8.6 a
0.0 b 		  10.6 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 		    47.6 a
0.0 b 		49.1 a
0.0 b 		  45.1 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 		    19.5 a
0.0 b 		19.3 a
0.0 b 		  17.4 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 		43.8 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         36.8 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 		    25.1 a
0.0 b 		26.0 a
0.0 b 		  23.8 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 		    22.3 a
0.0 b 		23.1 a
0.0 b 		  21.2 a
0.0 b 		  23.1 a
0.0 b
M06-2X         16.2 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 		  26.1 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         23.2 a
0.0 b 		                         
HSEh1PBE         17.3 a
0.0 b 		                         
Moller Plesset perturbation MP2FC 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 		26.6 a
0.0 b 		26.1 a
0.0 b 		25.0 a
0.0 b 		21.9 a
0.0 b 		  29.9 a
0.0 b 		29.0 a
0.0 b 		26.1 a
0.0 b 		  30.5 a
0.0 b 		  26.1 a
0.0 b
MP2FU   66.4 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 		      28.7 a
0.0 b 		         
MP3         29.0 a
0.0 b 		                         
MP4         34.4 a
0.0 b 		                         
B2PLYP         34.0 a
0.0 b 		  36.7 a
0.0 b 		                     
Configuration interaction CID         27.6 a
0.0 b 		                         
CISD         29.0 a
0.0 b 		                         
Quadratic configuration interaction QCISD   74.2 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 		      39.0 a
0.0 b 		         
QCISD(T)         36.8 a
0.0 b 		                         
Coupled Cluster CCD         31.6 a
0.0 b 		              36.1 a
0.0 b 		         
CCSD         34.4 a
0.0 b 		                         
CCSD(T)         36.6 a
0.0 b 		                         
Methods with effective core potentials (select basis sets)
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 B1B95 20.6 a
0.0 b 		3.9 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
Moller Plesset perturbation MP2FC 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
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 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.