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Release 22May 2022
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IV.A.4. (XIV.F.)

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

Isomers of C3H3NO

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H3NO 288142 Isoxazole 94.2 sketch of Isoxazole
b C3H3NO 288426 Oxazole 0.0 sketch of Oxazole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 96.1 a
0.0 b
G3 95.4 a
0.0 b
G3B3 94.9 a
0.0 b
G4 NC
0.0 b
CBS-Q 95.4 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 54.1 a
0.0 b 		104.2 a
0.0 b 		104.2 a
0.0 b 		98.4 a
0.0 b 		115.1 a
0.0 b 		115.3 a
0.0 b 		116.1 a
0.0 b 		116.4 a
0.0 b 		117.0 a
0.0 b 		115.6 a
0.0 b 		  115.8 a
0.0 b 		115.3 a
0.0 b 		116.0 a
0.0 b 		113.5 a
0.0 b 		116.5 a
0.0 b 		116.4 a
0.0 b
density functional BLYP 26.2 a
0.0 b 		67.9 a
0.0 b 		67.9 a
0.0 b 		63.7 a
0.0 b 		80.1 a
0.0 b 		80.1 a
0.0 b 		81.6 a
0.0 b 		84.0 a
0.0 b 		84.0 a
0.0 b 		82.1 a
0.0 b 		  83.0 a
0.0 b 		81.0 a
0.0 b 		82.5 a
0.0 b 		     
B1B95 39.3 a
0.0 b 		85.0 a
0.0 b 		85.0 a
0.0 b 		80.4 a
0.0 b 		95.7 a
0.0 b 		95.7 a
0.0 b 		96.6 a
0.0 b 		99.5 a
0.0 b 		99.6 a
0.0 b 		96.5 a
0.0 b 		  98.1 a
0.0 b 		96.6 a
0.0 b 		97.0 a
0.0 b 		94.8 a
0.0 b 		97.3 a
0.0 b 		 
B3LYP 35.1 a
0.0 b 		79.5 a
0.0 b 		79.5 a
0.0 b 		75.2 a
0.0 b 		90.7 a
0.0 b 		90.7 a
0.0 b 		92.1 a
0.0 b 		94.2 a
0.0 b 		94.4 a
0.0 b 		92.1 a
0.0 b 		  93.4 a
0.0 b 		91.3 a
0.0 b 		92.9 a
0.0 b 		90.3 a
0.0 b 		93.1 a
0.0 b 		 
B3LYPultrafine   79.5 a
0.0 b 		    90.7 a
0.0 b 		90.7 a
0.0 b 		92.1 a
0.0 b 		94.3 a
0.0 b 		      93.4 a
0.0 b 		91.3 a
0.0 b 		92.9 a
0.0 b 		90.3 a
0.0 b 		93.1 a
0.0 b 		 
B3PW91 35.3 a
0.0 b 		80.9 a
0.0 b 		80.9 a
0.0 b 		76.5 a
0.0 b 		91.3 a
0.0 b 		91.3 a
0.0 b 		92.4 a
0.0 b 		95.2 a
0.0 b 		95.4 a
0.0 b 		92.3 a
0.0 b 		  93.7 a
0.0 b 		92.2 a
0.0 b 		92.9 a
0.0 b 		     
mPW1PW91 37.1 a
0.0 b 		83.2 a
0.0 b 		83.2 a
0.0 b 		78.4 a
0.0 b 		93.2 a
0.0 b 		93.2 a
0.0 b 		94.3 a
0.0 b 		96.9 a
0.0 b 		97.2 a
0.0 b 		94.1 a
0.0 b 		  95.4 a
0.0 b 		94.1 a
0.0 b 		94.6 a
0.0 b 		92.3 a
0.0 b 		94.8 a
0.0 b 		 
M06-2X 46.6 a
0.0 b 		94.7 a
0.0 b 		94.7 a
0.0 b 		89.4 a
0.0 b 		102.9 a
0.0 b 		103.0 a
0.0 b 		103.8 a
0.0 b 		106.8 a
0.0 b 		107.0 a
0.0 b 		103.8 a
0.0 b 		  106.0 a
0.0 b 		103.7 a
0.0 b 		105.3 a
0.0 b 		101.7 a
0.0 b 		105.5 a
0.0 b 		 
PBEPBE 27.8 a
0.0 b 		71.1 a
0.0 b 		71.1 a
0.0 b 		66.5 a
0.0 b 		81.7 a
0.0 b 		81.7 a
0.0 b 		82.9 a
0.0 b 		86.0 a
0.0 b 		86.1 a
0.0 b 		83.0 a
0.0 b 		  84.7 a
0.0 b 		83.0 a
0.0 b 		83.7 a
0.0 b 		81.2 a
0.0 b 		83.8 a
0.0 b 		 
PBEPBEultrafine   71.2 a
0.0 b 		    81.7 a
0.0 b 		81.7 a
0.0 b 		82.9 a
0.0 b 		86.0 a
0.0 b 		      84.7 a
0.0 b 		83.0 a
0.0 b 		83.7 a
0.0 b 		81.2 a
0.0 b 		83.9 a
0.0 b 		 
PBE1PBE 37.0 a
0.0 b 		83.3 a
0.0 b 		83.3 a
0.0 b 		78.2 a
0.0 b 		92.7 a
0.0 b 		92.7 a
0.0 b 		93.7 a
0.0 b 		96.5 a
0.0 b 		96.7 a
0.0 b 		93.5 a
0.0 b 		  95.1 a
0.0 b 		93.7 a
0.0 b 		94.2 a
0.0 b 		91.8 a
0.0 b 		94.5 a
0.0 b 		 
HSEh1PBE 36.6 a
0.0 b 		83.0 a
0.0 b 		83.0 a
0.0 b 		77.9 a
0.0 b 		92.5 a
0.0 b 		92.5 a
0.0 b 		  96.2 a
0.0 b 		96.4 a
0.0 b 		93.3 a
0.0 b 		  94.9 a
0.0 b 		93.3 a
0.0 b 		94.0 a
0.0 b 		91.5 a
0.0 b 		94.3 a
0.0 b 		 
TPSSh   73.5 a
0.0 b 		73.5 a
0.0 b 		69.6 a
0.0 b 		86.6 a
0.0 b 		86.6 a
0.0 b 		87.9 a
0.0 b 		90.3 a
0.0 b 		      89.1 a
0.0 b 		87.4 a
0.0 b 		88.2 a
0.0 b 		86.0 a
0.0 b 		88.4 a
0.0 b 		 
wB97X-D     84.6 a
0.0 b 		  94.3 a
0.0 b 		  95.4 a
0.0 b 		  97.9 a
0.0 b 		    96.4 a
0.0 b 		81.2 a
0.0 b 		95.7 a
0.0 b 		  96.1 a
0.0 b 		 
B97D3   70.3 a
0.0 b 		    82.8 a
0.0 b 		  84.0 a
0.0 b 		  86.4 a
0.0 b 		  86.6 a
0.0 b 		85.1 a
0.0 b 		  84.4 a
0.0 b 		  84.8 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 39.8 a
0.0 b 		77.3 a
0.0 b 		77.3 a
0.0 b 		71.7 a
0.0 b 		93.9 a
0.0 b 		93.9 a
0.0 b 		94.2 a
0.0 b 		98.8 a
0.0 b 		99.6 a
0.0 b 		96.9 a
0.0 b 		  97.3 a
0.0 b 		96.7 a
0.0 b 		97.0 a
0.0 b 		93.3 a
0.0 b 		   
MP2=FULL 39.7 a
0.0 b 		77.4 a
0.0 b 		77.4 a
0.0 b 		71.8 a
0.0 b 		94.6 a
0.0 b 		94.6 a
0.0 b 		94.8 a
0.0 b 		99.1 a
0.0 b 		99.9 a
0.0 b 		98.3 a
0.0 b 		  97.7 a
0.0 b 		97.0 a
0.0 b 		97.9 a
0.0 b 		94.2 a
0.0 b 		96.3 a
0.0 b 		 
MP3         98.5 a
0.0 b 		  99.1 a
0.0 b 		        100.7 a
0.0 b 		99.8 a
0.0 b 		       
MP3=FULL         99.2 a
0.0 b 		  99.7 a
0.0 b 		                   
B2PLYP 36.9 a
0.0 b 		77.6 a
0.0 b 		77.6 a
0.0 b 		72.7 a
0.0 b 		91.6 a
0.0 b 		91.6 a
0.0 b 		92.5 a
0.0 b 		95.4 a
0.0 b 		  93.4 a
0.0 b 		  94.2 a
0.0 b 		92.8 a
0.0 b 		93.8 a
0.0 b 		90.6 a
0.0 b 		93.6 a
0.0 b 		 
B2PLYP=FULL 36.9 a
0.0 b 		77.7 a
0.0 b 		77.7 a
0.0 b 		72.7 a
0.0 b 		91.8 a
0.0 b 		91.8 a
0.0 b 		92.7 a
0.0 b 		95.5 a
0.0 b 		95.8 a
0.0 b 		93.8 a
0.0 b 		  94.3 a
0.0 b 		92.9 a
0.0 b 		94.1 a
0.0 b 		90.9 a
0.0 b 		93.7 a
0.0 b 		 
Configuration interaction CID   90.8 a
0.0 b 		90.8 a
0.0 b 		86.5 a
0.0 b 		105.7 a
0.0 b 		    108.8 a
0.0 b 		                 
CISD   89.6 a
0.0 b 		89.6 a
0.0 b 		85.2 a
0.0 b 		105.0 a
0.0 b 		    108.2 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   78.6 a
0.0 b 		78.6 a
0.0 b 		74.8 a
0.0 b 		95.5 a
0.0 b 		95.7 a
0.0 b 		96.2 a
0.0 b 		99.2 a
0.0 b 		100.2 a
0.0 b 		98.9 a
0.0 b 		  98.3 a
0.0 b 		97.3 a
0.0 b 		99.3 a
0.0 b 		94.8 a
0.0 b 		   
QCISD(T)         91.9 a
0.0 b 		            94.4 a
0.0 b 		94.0 a
0.0 b 		94.9 a
0.0 b 		     
Coupled Cluster CCD   84.1 a
0.0 b 		84.1 a
0.0 b 		80.8 a
0.0 b 		99.3 a
0.0 b 		99.4 a
0.0 b 		99.9 a
0.0 b 		102.7 a
0.0 b 		103.5 a
0.0 b 		102.2 a
0.0 b 		  101.7 a
0.0 b 		100.9 a
0.0 b 		102.6 a
0.0 b 		98.5 a
0.0 b 		   
CCSD         96.9 a
0.0 b 		            99.6 a
0.0 b 		98.6 a
0.0 b 		100.5 a
0.0 b 		     
CCSD=FULL         97.6 a
0.0 b 		            100.0 a
0.0 b 		99.0 a
0.0 b 		  97.0 a
0.0 b 		   
CCSD(T)         92.1 a
0.0 b 		                95.4 a
0.0 b 		     
CCSD(T)=FULL         92.8 a
0.0 b 		            95.3 a
0.0 b 		94.6 a
0.0 b 		96.4 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) 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 97.1 a
0.0 b 		119.1 a
0.0 b 		93.7 a
0.0 b 		115.4 a
0.0 b 		93.3 a
0.0 b 		93.2 a
0.0 b 		    116.4 a
0.0 b
density functional B3LYP 76.6 a
0.0 b 		96.3 a
0.0 b 		72.4 a
0.0 b 		92.0 a
0.0 b 		74.3 a
0.0 b 		74.3 a
0.0 b 		    93.3 a
0.0 b
PBEPBE                 84.1 a
0.0 b
Moller Plesset perturbation MP2 70.8 a
0.0 b 		98.5 a
0.0 b 		67.5 a
0.0 b 		94.0 a
0.0 b 		68.1 a
0.0 b 		67.8 a
0.0 b 		    97.4 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.