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

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

Isomers of C3H6O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH2COOH 79094 Propanoic Acid   sketch of Propanoic Acid
b CH3COOCH3 79209 methyl acetate   sketch of methyl acetate
c HCOOC2H5 109944 Ethyl formate   sketch of Ethyl formate
d C3H6O2 646060 1,3-Dioxolane 0.0 sketch of 1,3-Dioxolane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 -165.2 a
-131.7 b
-109.1 c
0.0 d
G2MP2 -163.8 a
-128.5 b
-107.6 c
0.0 d
G2 -165.3 a
-129.8 b
-108.5 c
0.0 d
G3 -168.1 a
-99.3 b
-89.8 c
0.0 d
G3B3 -164.2 a
-126.9 b
-105.6 c
0.0 d
G3MP2
-130.5 b
-110.0 c
0.0 d
CBS-Q -165.1 a
-97.4 b
-88.7 c
0.0 d

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 cc-pV(T+d)Z
hartree fock HF 49.5 a
44.6 b
67.6 c
0.0 d
-125.8 a
-102.7 b
-77.3 c
0.0 d
-125.8 a
-102.7 b
-77.3 c
0.0 d
-156.9 a
-122.7 b
-95.2 c
0.0 d
  -162.4 a
-126.5 b
-104.2 c
0.0 d
-162.2 a
-125.9 b
-103.9 c
0.0 d
-155.2 a
-129.8 b
-108.9 c
0.0 d
-168.0 a
-130.3 b
-108.7 c
0.0 d
-161.2 a
-127.9 b
-105.2 c
0.0 d

-128.1 b
-106.0 c
0.0 d
-161.4 a
-126.5 b
-105.5 c
0.0 d
-169.4 a
-131.3 b
-109.3 c
0.0 d
-162.6 a
-128.0 b
-106.5 c
0.0 d
-162.5 a
-121.9 b
0.0 d
-160.6 a
-126.5 b
-105.0 c
0.0 d

-128.0 b
-106.5 c
0.0 d
density functional LSDA 1.5 a
-19.2 b
-1.1 c
0.0 d
-130.0 a
-104.6 b
-85.7 c
0.0 d
-130.0 a
-104.6 b
-85.7 c
0.0 d
-147.1 a
-113.9 b
-89.9 c
0.0 d
-122.4 a
-96.2 b
-76.1 c
0.0 d
-134.4 a
-97.9 b
-77.3 c
0.0 d
-138.4 a
-97.7 b
-76.4 c
0.0 d
-138.5 a
-105.9 b
-86.6 c
0.0 d
-152.3 a
-107.7 b
-87.5 c
0.0 d
-128.7 a
-93.6 b
-72.4 c
0.0 d
    -138.5 a
-97.0 b
-76.6 c
0.0 d
-143.6 a
-101.4 b
-80.3 c
0.0 d
-135.9 a
-90.5 b
-70.1 c
0.0 d
 
-101.4 b
-80.3 c
0.0 d
SVWN   -130.0 a
-103.1 b
-80.8 c
0.0 d
    -122.1 a
-96.5 b
-75.8 c
0.0 d
  -138.2 a
-98.0 b
-76.2 c
0.0 d
                   
BLYP -20.4 a
-41.2 b
-26.5 c
0.0 d
-142.4 a
-131.5 b
-114.0 c
0.0 d
-142.4 a
-131.5 b
-114.0 c
0.0 d
-161.6 a
3532.7 b
-122.7 c
0.0 d
-149.8 a
-134.6 b
-116.5 c
0.0 d
-161.1 a
-135.9 b
-118.8 c
0.0 d
-166.8 a
-136.4 b
-119.2 c
0.0 d
-167.0 a
-145.1 b
-129.0 c
0.0 d
-179.0 a
-146.4 b
-129.7 c
0.0 d
-157.8 a
-133.3 b
-115.8 c
0.0 d
    -165.9 a
-135.6 b
-119.0 c
0.0 d
-173.1 a
-142.5 b
-125.2 c
0.0 d

-129.1 b
-113.1 c
0.0 d
 
-142.5 b
-125.2 c
0.0 d
B1B95 -1.4 a
-13.7 b
4.9 c
0.0 d
-119.7 a
-107.7 b
-86.3 c
0.0 d
-119.6 a
-107.6 b
-86.1 c
0.0 d
-141.5 a
-123.7 b
-100.2 c
0.0 d
NC
NC
NC
-110.4 a
-118.0 b
-98.0 c
0.0 d
-144.2 a
-117.2 b
-97.2 c
0.0 d
-139.7 a
-122.6 b
-104.1 c
0.0 d
-153.2 a
-124.3 b
-104.9 c
0.0 d
-137.9 a
-114.4 b
-93.7 c
0.0 d
    -146.9 a
-118.1 b
-98.1 c
0.0 d
-154.9 a
-116.8 b
-96.7 c
0.0 d
-152.1 a
-109.2 b
-89.6 c
0.0 d
 
-116.8 b
-96.7 c
0.0 d
B3LYP -0.6 a
-15.9 b
2.8 c
0.0 d
-136.1 a
-118.6 b
-98.6 c
0.0 d
-136.1 a
-118.6 b
-97.8 c
0.0 d
-157.3 a
-131.6 b
-109.2 c
0.0 d
-144.3 a
-124.6 b
-105.8 c
0.0 d
-156.4 a
-126.2 b
-108.5 c
0.0 d
-160.4 a
-126.5 b
-108.7 c
0.0 d
-159.0 a
-134.1 b
-117.7 c
0.0 d
-171.8 a
-135.6 b
-116.8 c
0.0 d
NC
NC
NC

-130.0 b
-110.4 c
0.0 d
-168.6 a
-133.6 b
-115.0 c
0.0 d
-161.3 a
-126.6 b
-109.1 c
0.0 d
-165.8 a
-131.6 b
-114.0 c
0.0 d
-160.0 a
-120.4 b
-102.2 c
0.0 d
 
-131.6 b
-114.0 c
0.0 d
B3LYPultrafine         -144.3 a
-124.6 b
-105.8 c
0.0 d
                -165.4 a
-131.2 b
-112.1 c
0.0 d
     
B3PW91 -5.9 a
-15.4 b
3.3 c
0.0 d
-137.3 a
-111.5 b
-91.7 c
0.0 d
-137.3 a
-111.5 b
-91.7 c
0.0 d
-157.4 a
-125.5 b
-104.0 c
0.0 d
-142.6 a
-117.1 b
-97.7 c
0.0 d
-154.9 a
-118.7 b
-100.6 c
0.0 d
-156.6 a
-117.7 b
-99.6 c
0.0 d
-153.2 a
-123.7 b
-106.8 c
0.0 d
-166.6 a
-125.3 b
-105.9 c
0.0 d
-151.2 a
-116.3 b
-96.0 c
0.0 d
    -158.4 a
-118.8 b
-100.7 c
0.0 d
-159.7 a
-120.6 b
-102.6 c
0.0 d

-111.2 b
-92.0 c
0.0 d
 
-120.6 b
-102.6 c
0.0 d
mPW1PW91 0.9 a
-7.1 b
12.0 c
0.0 d
-137.9 a
-105.7 b
-85.5 c
0.0 d
-132.7 a
-105.2 b
-83.7 c
0.0 d
-154.0 a
-120.5 b
-96.6 c
0.0 d
-143.9 a
-112.6 b
-94.7 c
0.0 d
-156.5 a
-114.2 b
-95.8 c
0.0 d
-158.6 a
-113.8 b
-95.3 c
0.0 d
-153.9 a
-119.0 b
-101.8 c
0.0 d
-163.1 a
-120.9 b
-101.0 c
0.0 d
-148.2 a
-112.1 b
-91.5 c
0.0 d
    -160.1 a
-114.6 b
-96.2 c
0.0 d
-156.2 a
-111.4 b
-91.2 c
0.0 d
-151.7 a
-107.3 b
-87.7 c
0.0 d
 
-111.4 b
-91.2 c
0.0 d
M06-2X         -133.8 a
-111.2 b
-88.7 c
0.0 d
                       
PBEPBE -22.6 a
-36.0 b
-22.1 c
0.0 d
-139.3 a
-117.3 b
-98.6 c
0.0 d
-139.4 a
-117.5 b
-101.3 c
0.0 d
-160.8 a
-132.3 b
-111.8 c
0.0 d
-145.1 a
-121.5 b
-104.1 c
0.0 d
-157.0 a
-123.1 b
-105.2 c
0.0 d
-160.9 a
-122.8 b
-104.6 c
0.0 d
-157.7 a
-128.9 b
-112.2 c
0.0 d
-170.8 a
-130.5 b
-113.0 c
0.0 d
-147.7 a
-119.3 b
-96.3 c
0.0 d

-123.5 b
-104.6 c
0.0 d
  -160.5 a
-122.5 b
-104.8 c
0.0 d
-163.4 a
-125.0 b
-106.9 c
0.0 d
-157.8 a
-115.1 b
-97.7 c
0.0 d
 
-125.0 b
-106.9 c
0.0 d
PBEPBEultrafine         -145.0 a
-121.7 b
-104.0 c
0.0 d
                       
PBE1PBE         -138.5 a
-110.8 b
-91.1 c
0.0 d
                       
HSEh1PBE         -140.2 a
-113.1 b
-93.4 c
0.0 d
                       
TPSSh            
-113.8 b
-95.0 c
0.0 d
                   
Moller Plesset perturbation MP2 -37.2 a
-45.8 b
-27.7 c
0.0 d
-161.4 a
-137.1 b
-118.6 c
0.0 d
-161.4 a
-137.1 b
-118.6 c
0.0 d
-187.0 a
-150.8 b
-130.3 c
0.0 d
-157.9 a
-109.9 c
0.0 d
-166.5 a
-127.0 b
-110.0 c
0.0 d
  -168.2 a
-133.8 b
-117.0 c
0.0 d
-179.7 a
-130.2 b
-114.4 c
0.0 d
-162.8 a
-122.9 b
-103.7 c
0.0 d
  -168.8 a
-126.0 b
-109.7 c
0.0 d
-180.8 a
-133.1 b
-117.0 c
0.0 d
-166.1 a
-121.2 b
-103.6 c
0.0 d
-167.6 a
-119.3 b
-102.8 c
0.0 d
 
-121.2 b
-103.6 c
0.0 d
MP2=FULL   -161.2 a
-137.0 b
0.0 d
-161.2 a
-137.0 b
-118.5 c
0.0 d
-186.8 a
-150.7 b
-130.0 c
0.0 d
-157.6 a
-109.5 c
0.0 d
-166.4 a
-127.2 b
0.0 d
-165.2 a
-124.7 b
-106.3 c
0.0 d
-168.6 a
-133.6 b
-118.4 c
0.0 d
-179.9 a
-129.9 b
-113.8 c
0.0 d
      -180.8 a
-133.3 b
-117.0 c
0.0 d
-165.8 a
-120.4 b
-102.8 c
0.0 d
   
-120.4 b
-102.8 c
0.0 d
MP3         -144.7 a
-112.6 b
-93.5 c
0.0 d
                       
MP3=FULL        
-112.5 b
-93.1 c
0.0 d
 
-110.0 b
-89.9 c
0.0 d
                   
MP4         NC
NC
                       
B2PLYP         -150.3 a
-127.2 b
-109.1 c
0.0 d
                -166.7 a
-129.4 b
-111.0 c
0.0 d
     
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
-144.5 a
-116.1 b
-95.7 c
0.0 d
    NC
NC
                 
CISD   NC
NC
NC
NC
NC
NC
NC
-145.1 a
-117.5 b
-97.2 c
0.0 d
    NC
NC
                 
Quadratic configuration interaction QCISD   -143.0 a
-120.8 b
-102.2 c
0.0 d
-143.0 a
-120.8 b
0.0 d
-169.6 a
-136.0 b
0.0 d
-151.1 a
-122.6 b
0.0 d
-158.0 a
-121.6 b
0.0 d
NC
NC
-159.8 a
-128.1 b
0.0 d
NC
NC
      -170.5 a
0.0 d
       
Coupled Cluster CCD   -136.9 a
-112.4 b
0.0 d
-136.9 a
-112.4 b
0.0 d
-163.0 a
-126.8 b
0.0 d
-146.1 a
-115.5 b
-97.0 c
0.0 d
-152.9 a
-114.6 b
0.0 d
NC
NC
NC
NC
NC
                 
CCSD         NC
NC
                       

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -133.7 a
-101.3 b
-75.0 c
0.0 d
-132.3 a
-108.8 b
-87.2 c
0.0 d
-135.6 a
-101.4 b
-76.4 c
0.0 d
-141.8 a
-115.8 b
-95.2 c
0.0 d
-143.6 a
-108.2 b
-79.5 c
0.0 d
-143.9 a
-108.3 b
-79.7 c
0.0 d
density functional B1B95
-102.0 b
-78.8 c
0.0 d

-96.5 b
-76.7 c
0.0 d
       
B3LYP -133.9 a
-107.6 b
-85.5 c
0.0 d
-130.0 a
-107.6 b
-88.7 c
0.0 d
-135.1 a
-108.8 b
-88.4 c
0.0 d
-138.6 a
-114.7 b
-96.8 c
0.0 d
-145.3 a
-117.6 b
-92.6 c
0.0 d
-145.9 a
-118.3 b
-93.5 c
0.0 d
Moller Plesset perturbation MP2 -164.2 a
-129.7 b
-110.4 c
0.0 d
-145.9 a
-114.4 b
-96.8 c
0.0 d
-165.1 a
-129.6 b
-112.3 c
0.0 d
-152.2 a
-119.3 b
-102.9 c
0.0 d
-174.8 a
-138.6 b
-118.4 c
0.0 d
-175.2 a
-138.9 b
-118.7 c
0.0 d

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
-99.9 b
-117.9 c
0.0 d

-144.1 b
0.0 d
   
-144.1 b
0.0 d
MP2FC// B3LYP/6-31G*
-98.9 b
-117.4 c
0.0 d
       
MP2FC// MP2FC/6-31G*  
NC
NC

NC
NC

NC
NC

NC
NC
MP4// HF/6-31G*
-95.1 b
-112.2 c
0.0 d
       
Coupled Cluster CCSD// HF/6-31G*
-92.7 b
-110.5 c
0.0 d
       
CCSD(T)// HF/6-31G*
-96.7 b
-114.2 c
0.0 d
       
CCSD(T)//B3LYP/6-31G(2df,p)  
NC
NC
   
NC
NC
CCSD// MP2FC/6-31G*  
NC
NC
 
NC
NC

NC
NC
CCSD(T)// MP2FC/6-31G*      
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.