National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
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VCost comparisons
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XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

Isomers of C3H4O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H4O 107197 2-Propyn-1-ol   sketch of 2-Propyn-1-ol
b C3H4O 9000071 allenol   sketch of allenol
c C3H4O 6004440 Methylketene 0.0 sketch of Methylketene
d CH2CHCHO 107028 Acrolein 2.0 sketch of Acrolein
e C3H4O 5009278 Cyclopropanone 102.0 sketch of Cyclopropanone
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
153.5 b
87.4 d
173.2 e
PM3
142.6 e
PM6 141.4 a
222.4 b
0.0 c
45.7 d
64.0 e
MNDOd
-19.8 e
composite G1
NC
NC
NC
G2MP2
NC
NC
NC
G2
NC
NC
NC
G3
NC
NC
NC
G3B3 119.4 a
101.6 b
0.0 c
-0.8 d
84.3 e
G3MP2 123.8 a
101.0 b
0.0 c
0.0 d
87.4 e
G4 119.0 a
101.2 b
0.0 c
-2.2 d
81.9 e
CBS-Q
NC
NC
NC
molecular mechanics MM3
-61.6 e

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 cc-pV(T+d)Z
hartree fock HF
NC
NC
130.4 a
112.0 b
0.0 c
13.5 d

NC
NC

NC
NC
 
NC
NC
 
NC
NC

NC
NC

NC
NC
128.7 a
117.1 b
0.0 c
-5.7 d

NC
NC

NC
NC

NC
NC
 
NC
NC
NC
density functional LSDA 212.4 a
142.6 b
0.0 c
41.4 d
44.2 e
196.9 a
126.9 b
0.0 c
36.1 d
196.9 a
126.9 b
0.0 c
36.1 d
161.3 a
98.4 b
0.0 c
2.7 d
62.6 e
177.7 a
114.3 b
0.0 c
14.8 d
59.4 e
167.4 a
104.3 b
0.0 c
14.9 d
148.5 a
93.5 b
0.0 c
7.9 d
177.7 a
121.1 b
0.0 c
22.8 d
70.4 e
161.5 a
105.3 b
0.0 c
21.7 d
167.5 a
107.3 b
0.0 c
23.6 d
  169.6 a
105.5 b
0.0 c
18.0 d
151.3 a
97.8 b
0.0 c
18.0 d
145.2 a
92.7 b
0.0 c
10.2 d
  151.3 a
97.8 b
0.0 c
18.0 d
66.8 e
BLYP
NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
   
NC
NC
NC
B1B95 179.9 a
0.0 c
29.8 d
177.9 a
0.0 c
28.3 d
177.9 a
0.0 c
28.3 d
145.0 a
0.0 c
-4.4 d
  159.6 a
0.0 c
9.6 d
144.2 a
103.4 b
0.0 c
3.5 d
170.4 a
0.0 c
15.6 d
154.4 a
0.0 c
14.6 d
159.7 a
0.0 c
18.3 d
  162.5 a
0.0 c
12.7 d
145.7 a
0.0 c
12.3 d
141.0 a
0.0 c
5.7 d
  145.7 a
0.0 c
12.3 d
74.7 e
B3LYP
NC
NC
177.4 a
127.9 b
0.0 c

NC
NC

NC
NC
167.1 a
121.2 b
0.0 c
2.9 d

NC
NC
138.9 a
99.6 b
0.0 c
-4.4 d

NC
NC

NC
NC

  b
 
NC
NC

NC
NC

NC
NC
136.0 a
100.6 b
0.0 c
3.7 d

NC
NC
NC
B3LYPultrafine        
NC
                     
B3PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
   
NC
NC
NC
mPW1PW91
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
   
NC
NC
NC
PBEPBE
NC
NC

NC
NC

NC
NC
NC

NC
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC

NC
NC
NC

NC
NC
NC
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2
NC
NC
148.6 a
147.3 b
0.0 c
25.0 d

NC
NC

NC
NC
 
NC
NC
   
NC
NC

NC
 
NC
NC
 
NC
NC
 
NC
NC
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC

  b

NC
NC

NC
NC

NC
NC

NC
NC

NC
 
NC
NC
     
NC
MP4
NC

NC
   
NC
     
NC

NC
           
Configuration interaction CID
NC

NC
NC

NC

NC

NC
NC
   
NC

NC

NC
           
CISD
NC

NC
NC

NC

NC

NC
NC
   
NC

NC

NC
           
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD
NC
NC

NC
NC

NC

NC
NC

NC

NC
NC

NC
NC

NC
NC

NC
NC
   
NC
NC
     
NC
QCISD(T)        
NC
     
NC
             
Coupled Cluster CCD
NC
NC

NC
NC

NC

NC
NC

  b

NC
NC

NC
NC

NC
NC

NC
NC

NC
 
NC
NC

NC
   
NC
CCSD                
NC
             
CCSD(T)        
NC
     
NC
             
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 cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
-89899.7 b
-90030.5 d

-90099.5 b
-90262.3 d

-89947.4 b
-90055.8 d

-90160.4 b
-90297.8 d

NC
NC

NC
NC
density functional B1B95 142.8 a
99.5 b
0.0 c
-14.5 d
174.3 a
127.8 b
0.0 c
0.2 d
49.7 e
       
B3LYP
-92214.1 b
-92334.6 d

-92343.6 b
-92478.9 d

-92260.3 b
-92364.7 d

-92403.6 b
-92519.3 d

NC
NC

NC
NC
Moller Plesset perturbation MP2
-90805.4 b
-90944.7 d

-91485.0 b
-91638.4 d

-90953.0 b
-91077.0 d

-91637.8 b
-91769.9 d

NC
NC

NC
NC

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 126.7 a
117.2 b
0.0 c
9.2 d
  128.8 a
117.3 b
0.0 c
9.9 d
  128.8 a
117.3 b
0.0 c
9.9 d
85.3 e
MP2FC// B3LYP/6-31G*
115.9 b
0.0 c
82.9 e
148.0 a
133.0 b
0.0 c
9.7 d
123.7 a
116.2 b
0.0 c
7.2 d
  123.7 a
116.2 b
0.0 c
7.2 d
84.6 e
MP2FC// MP2FC/6-31G*  
NC
121.3 a
114.8 b
0.0 c
5.8 d
84.7 e
119.0 a
0.0 c
-2.2 d
121.3 a
114.8 b
0.0 c
5.8 d
84.7 e
MP4// HF/6-31G* 134.7 a
117.1 b
0.0 c
6.7 d

NC
136.3 a
116.5 b
0.0 c
7.3 d
  136.3 a
116.5 b
0.0 c
7.3 d
87.8 e
MP4// B3LYP/6-31G*   158.2 a
133.2 b
0.0 c
7.7 d
132.9 a
116.4 b
0.0 c
5.5 d
  132.9 a
116.4 b
0.0 c
5.5 d
87.4 e
MP4// MP2/6-31G*     130.9 a
115.3 b
0.0 c
4.4 d
  130.9 a
115.3 b
0.0 c
4.4 d
88.0 e
Coupled Cluster CCSD// HF/6-31G*  
NC

NC
 
NC
CCSD(T)// HF/6-31G*    
NC
 
NC
CCSD// B3LYP/6-31G*
104.7 b
0.0 c
80.1 e

NC
     
CCSD(T)// B3LYP/6-31G*
105.0 b
0.0 c
       
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
 
NC
NC
CCSD// MP2FC/6-31G*  
NC

NC
117.4 a
0.0 c
-11.2 d
81.0 e

NC
CCSD(T)// MP2FC/6-31G*  
NC

NC
120.7 a
0.0 c
-10.8 d
83.1 e

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.