National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 C3H8O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H8O2 57556 Propylene glycol 0.0 sketch of Propylene glycol
b C3H8O2 504632 1,3-Propanediol 37.8 sketch of 1,3-Propanediol
c C3H8O2 109875 Methane, dimethoxy- 81.6 sketch of Methane, dimethoxy-
d C3H8O2 3031752 Hydroperoxide, 1-methylethyl 232.7 sketch of Hydroperoxide, 1-methylethyl
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
287.2 b
663.4 c
313.7 d
PM3
-146.2 b
-103.6 c
PM6 0.0 a
9.2 b
105.4 c
267.8 d
MNDOd 0.0 a
287.9 d
composite G1
NC
NC
G2MP2
NC
NC
G2
NC
NC
G3 0.0 a
421.8 c
225.1 d
G3B3 0.0 a
18.2 b
396.8 c
224.6 d
G3MP2 0.0 a
343.7 b
423.1 c
225.6 d
G4 0.0 a
18.1 b
96.5 c
222.8 d
CBS-Q 0.0 a
96.3 c
225.9 d
molecular mechanics MM3 0.0 a
214.7 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
3.8 b
339.1 c
63.1 d
0.0 a
5.7 b
383.9 c
179.0 d
0.0 a
5.7 b
383.8 c
179.0 d
0.0 a
10.4 b
426.3 c
219.8 d
  0.0 a
13.6 b
399.1 c
243.5 d

  c
0.0 a
11.9 b
374.9 c
232.7 d
0.0 a
13.0 b
401.4 c
248.3 d
0.0 a
13.7 b
389.0 c
243.1 d
0.0 a
21.8 b
56.2 c
254.2 d
0.0 a
12.2 b
397.1 c
242.1 d
0.0 a
14.3 b
393.0 c
247.7 d
0.0 a
14.8 b
220.3 c
254.7 d
0.0 a
14.5 b
393.8 c
251.3 d
0.0 a
14.3 b
393.0 c
247.7 d
density functional LSDA 0.0 a
0.9 b
-25.0 c
82.5 d
0.0 a
7.0 b
38.1 c
169.9 d
0.0 a
7.0 b
38.1 c
169.9 d
0.0 a
9.3 b
192.2 d
0.0 a
14.7 b
205.2 d
0.0 a
15.0 b
215.7 d
0.0 a
13.9 b
226.0 d
0.0 a
12.9 b
212.9 d
0.0 a
14.2 b
226.5 d
0.0 a
14.0 b
217.6 d
  0.0 a
13.0 b
219.5 d
0.0 a
14.5 b
224.6 d
0.0 a
13.9 b
229.9 d
  0.0 a
14.5 b
224.6 d
BLYP 0.0 a
3.5 b
-23.6 c
49.0 d
0.0 a
9.7 b
333.2 c
132.0 d
0.0 a
9.7 b
44.7 c
132.0 d
0.0 a
12.3 b
69.9 c
154.9 d
  0.0 a
14.9 b
63.1 c
186.5 d
0.0 a
14.1 b
79.6 c
198.5 d
0.0 a
13.4 b
52.8 c
182.3 d
0.0 a
14.3 b
51.9 c
194.8 d
0.0 a
13.3 b
36.0 c
189.7 d
  0.0 a
13.6 b
68.4 c
189.2 d

  b
  c
0.0 a
66.9 c
203.7 d
 
  b
  c
B1B95 0.0 a
3.2 b
-11.9 c
59.6 d
0.0 a
9.9 b
67.3 c
157.5 d
0.0 a
9.9 b
67.3 c
157.5 d
0.0 a
11.9 b
96.4 c
186.4 d
0.0 a
7.2 b
361.1 c
205.1 d
0.0 a
15.6 b
80.5 c
214.4 d
0.0 a
14.6 b
92.5 c
224.6 d
0.0 a
13.9 b
37.7 c
209.1 d
0.0 a
15.0 b
92.0 c
223.1 d
0.0 a
75.0 c
216.3 d
  0.0 a
13.9 b
83.4 c
216.3 d
0.0 a
6.4 b
86.1 c
224.0 d
0.0 a
99.7 c
231.0 d
  0.0 a
6.4 b
86.1 c
224.0 d
B3LYP 0.0 a
1.0 b
298.5 c
53.0 d
0.0 a
7.7 b
352.9 c
147.9 d
0.0 a
7.7 b
352.9 c
147.9 d
0.0 a
11.1 b
382.0 c
176.4 d
0.0 a
14.0 b
349.4 c
194.5 d
0.0 a
14.4 b
369.9 c
205.7 d
0.0 a
13.8 b
382.9 c
217.5 d
0.0 a
12.5 b
355.9 c
200.8 d
0.0 a
13.6 b
381.3 c
214.2 d
0.0 a
13.2 b
44.3 c
208.0 d
0.0 a
60.8 c
222.7 d
0.0 a
12.9 b
51.4 c
207.5 d
0.0 a
14.1 b
58.1 c
215.0 d
0.0 a
12.9 b
221.0 d

  b
0.0 a
14.1 b
58.1 c
215.0 d
B3LYPultrafine         0.0 a
349.3 c
194.5 d
                     
B3PW91 0.0 a
2.3 b
-11.9 c
56.1 d
0.0 a
8.3 b
367.7 c
155.2 d
0.0 a
8.3 b
367.7 c
155.2 d
0.0 a
11.4 b
394.9 c
183.6 d
0.0 a
359.9 c
199.9 d
0.0 a
14.9 b
380.8 c
211.3 d
0.0 a
14.1 b
391.5 c
221.8 d
0.0 a
12.9 b
363.9 c
206.7 d
0.0 a
14.1 b
68.0 c
220.7 d
0.0 a
14.0 b
54.9 c
213.1 d
  0.0 a
13.7 b
380.5 c
213.5 d
0.0 a
14.6 b
383.9 c
219.7 d
0.0 a
78.4 c
225.2 d
  0.0 a
14.6 b
383.9 c
219.7 d
mPW1PW91 0.0 a
1.6 b
-9.4 c
57.7 d
0.0 a
2.7 b
32.7 c
159.0 d
0.0 a
7.7 b
72.7 c
159.1 d
0.0 a
10.9 b
62.8 c
188.3 d
0.0 a
359.6 c
203.4 d
0.0 a
9.9 b
59.8 c
215.0 d
0.0 a
9.3 b
72.4 c
225.5 d
0.0 a
8.0 b
41.4 c
210.0 d
0.0 a
14.0 b
69.7 c
224.3 d
0.0 a
14.0 b
57.0 c
216.6 d
  0.0 a
8.6 b
62.2 c
217.2 d
0.0 a
14.6 b
223.0 d
0.0 a
80.3 c
228.7 d
  0.0 a
14.6 b
223.0 d
PBEPBE 0.0 a
3.9 b
-10.6 c
57.6 d
0.0 a
10.2 b
63.6 c
144.1 d
0.0 a
10.2 b
144.1 d
0.0 a
12.6 b
166.3 d
0.0 a
347.6 c
185.2 d
0.0 a
15.6 b
53.2 c
196.1 d
0.0 a
14.7 b
68.8 c
207.0 d
0.0 a
14.1 b
38.2 c
192.1 d
0.0 a
15.1 b
65.2 c
205.6 d
0.0 a
14.4 b
50.9 c
198.6 d
0.0 a
67.9 c
212.7 d
0.0 a
14.9 b
57.1 c
199.6 d
0.0 a
15.2 b
64.7 c
205.0 d
0.0 a
211.4 d

NC
0.0 a
15.2 b
64.7 c
205.0 d
PBEPBEultrafine         0.0 a
347.5 c
185.2 d
                     
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 0.0 a
4.5 b
312.1 c
51.0 d
0.0 a
9.6 b
372.6 c
149.5 d
0.0 a
9.6 b
372.6 c
149.5 d
0.0 a
14.0 b
412.0 c
181.0 d
  0.0 a
16.2 b
402.7 c
222.3 d

  c
  0.0 a
2.1 b
71.3 c
223.9 d
0.0 a
16.1 b
66.5 c
230.5 d
  0.0 a
14.0 b
403.6 c
226.1 d
 
NC

NC
 
MP2=FULL
NC

NC

NC

NC
0.0 a
16.4 b
384.8 c
212.9 d
0.0 a
16.3 b
65.7 c
222.8 d
0.0 a
16.1 b
412.9 c
234.6 d

  b
  c
  d
0.0 a
2.1 b
72.2 c
224.6 d

NC
 
NC

NC
   
NC
MP3         0.0 a
2076.6 b
51.1 c
212.4 d
                     
Configuration interaction CID  
NC

NC

NC
0.0 a
14.9 b
69.6 c
223.1 d
   
NC
               
CISD  
NC

NC

NC
0.0 a
15.1 b
68.5 c
221.8 d
   
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
0.0 a
8.9 b
64.8 c
143.1 d

NC

NC

  b
  c

NC

NC

NC

NC

NC
 
NC
       
Coupled Cluster CCD
NC

NC

NC

NC
0.0 a
15.3 b
381.6 c
211.4 d

NC

NC

NC

NC

NC
 
NC
       
CCSD(T)        
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 0.0 a
14.1 b
77.3 c
223.3 d
0.0 a
11.5 b
31.0 c
233.2 d
0.0 a
9.8 b
77.4 c
219.7 d
0.0 a
13.0 b
39.4 c
235.3 d
0.0 a
9.7 b
78.9 c
220.3 d
0.0 a
9.7 b
79.4 c
220.3 d
density functional B1B95 0.0 a
101.0 c
194.2 d
0.0 a
26.4 b
213.9 d
       
B3LYP 0.0 a
7.5 b
53.8 c
177.0 d
0.0 a
0.5 b
19.2 c
186.7 d
0.0 a
9.4 b
58.3 c
178.4 d
0.0 a
13.5 b
38.0 c
199.6 d
0.0 a
12.9 b
64.5 c
185.9 d
0.0 a
11.4 b
62.6 c
184.2 d
Moller Plesset perturbation MP2 0.0 a
8.0 b
72.8 c
180.8 d

NC
NC
NC
0.0 a
12.7 b
81.3 c
186.5 d
0.0 a
16.9 b
60.4 c
216.4 d
0.0 a
11.5 b
80.7 c
185.3 d
0.0 a
11.7 b
81.1 c
185.1 d

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*
NC
0.0 a
2486.7 c
229.8 d
0.0 a
3002.2 c
269.8 d
  0.0 a
3002.2 c
269.8 d
MP2FC// B3LYP/6-31G*   0.0 a
227.5 d
     
MP2FC// MP2FC/6-31G*       0.0 a
2639.0 c
241.2 d
 
MP4// HF/6-31G*   0.0 a
222.7 d
     
Coupled Cluster CCSD// HF/6-31G*   0.0 a
222.2 d
     
CCSD(T)// HF/6-31G*   0.0 a
2676.0 c
217.7 d
     
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
 
NC
CCSD(T)// MP2FC/6-31G*
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.