National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

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

Isomers of C3H4O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2CHCHO 107028 Acrolein 3.0 sketch of Acrolein
b C3H4O 107197 2-Propyn-1-ol   sketch of 2-Propyn-1-ol
c C3H4O 5009278 Cyclopropanone   sketch of Cyclopropanone
d C3H4O 6004440 Methylketene 0.0 sketch of Methylketene
e C3H4O 9000071 allenol   sketch of allenol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 0.1 a
119.1 b
86.2 c
0.0 d
G3MP2 0.8 a
123.6 b
89.3 c
0.0 d
101.1 e
G4 -1.4 a
118.5 b
0.0 d
CBS-Q NC
NC
NC

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 NC
NC
NC
14.2 a
130.2 b
109.9 c
0.0 d
112.0 e
NC
NC
NC
NC
NC
NC
-6.5 a
148.4 b
87.9 c
0.0 d
133.2 e
NC
NC
NC
-13.6 a
123.4 b
87.0 c
0.0 d
110.3 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
-5.0 a
128.3 b
95.6 c
0.0 d
117.1 e
-8.1 a
121.7 b
93.9 c
0.0 d
112.8 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
density functional LSDA 42.4 a
212.6 b
46.6 c
0.0 d
143.2 e
36.9 a
196.3 b
82.0 c
0.0 d
126.9 e
36.9 a
196.3 b
82.0 c
0.0 d
126.9 e
3.8 a
161.1 b
64.7 c
0.0 d
98.8 e
15.8 a
177.3 b
61.3 c
0.0 d
114.8 e
15.9 a
166.9 b
61.1 c
0.0 d
104.7 e
9.0 a
148.1 b
58.8 c
0.0 d
93.9 e
23.7 a
177.1 b
72.2 c
0.0 d
121.5 e
22.6 a
160.7 b
70.6 c
0.0 d
105.6 e
24.5 a
167.0 b
65.3 c
0.0 d
107.7 e
    19.0 a
169.1 b
65.6 c
0.0 d
105.9 e
19.0 a
150.8 b
68.6 c
0.0 d
98.1 e
11.3 a
144.8 b
61.5 c
0.0 d
93.0 e
  19.0 a
150.8 b
68.6 c
0.0 d
98.1 e
SVWN   36.9 a
196.3 b
82.0 c
0.0 d
127.0 e
    15.8 a
177.3 b
61.3 c
0.0 d
114.8 e
  9.0 a
148.1 b
58.7 c
0.0 d
93.9 e
        16.2 a
149.6 b
67.8 c
0.0 d
98.6 e
         
BLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
4.6 a
172.4 b
90.8 c
0.0 d
119.9 e
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 30.8 a
180.1 b
48.2 c
0.0 d
29.1 a
177.4 b
89.8 c
0.0 d
29.1 a
177.4 b
89.8 c
0.0 d
-3.4 a
144.8 b
72.8 c
0.0 d
  10.6 a
159.3 b
69.8 c
0.0 d
4.5 a
143.9 b
68.4 c
0.0 d
103.7 e
16.5 a
169.9 b
62.5 c
0.0 d
15.5 a
153.8 b
77.9 c
0.0 d
19.1 a
159.3 b
74.8 c
0.0 d
    13.5 a
162.1 b
75.1 c
0.0 d
13.2 a
145.3 b
76.6 c
0.0 d
6.7 a
140.7 b
70.4 c
0.0 d
11.6 a
140.2 b
75.7 c
0.0 d
13.2 a
145.3 b
76.6 c
0.0 d
B3LYP NC
NC
NC

176.8 b
103.8 c
0.0 d
127.9 e
NC
NC
NC
NC
NC
NC
3.8 a
166.8 b
84.8 c
0.0 d
121.6 e
NC
NC
NC
-3.4 a
138.6 b
82.8 c
0.0 d
99.9 e
NC
NC
NC
NC
NC
NC
12.6 a
156.6 b
90.1 c
0.0 d
113.8 e
  3.4 a
139.4 b
91.9 c
0.0 d
103.9 e
NC
NC
NC
NC
NC
NC
NC
NC
4.7 a
135.6 b
92.0 c
0.0 d
100.8 e
NC
NC
NC
B3LYPultrafine         NC
NC
                6.5 a
93.1 c
0.0 d
  4.6 a
135.6 b
92.0 c
0.0 d
100.7 e
 
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
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
NC
NC
NC
    NC
NC
NC
NC
NC
NC
    NC
NC
NC
M06-2X     7.8 a
150.9 b
72.0 c
0.0 d
118.4 e
  8.0 a
151.1 b
72.1 c
0.0 d
118.6 e
        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
NC
NC
NC
  NC
NC
NC
NC
NC
NC
PBEPBEultrafine         12.1 a
74.3 c
0.0 d
                       
PBE1PBE         10.3 a
172.3 b
69.1 c
0.0 d
126.0 e
                       
HSEh1PBE   29.5 a
180.4 b
90.1 c
0.0 d
290.3 e
    9.8 a
172.1 b
70.5 c
0.0 d
  3.2 a
145.1 b
68.5 c
0.0 d
266.1 e
            12.2 a
147.2 b
77.8 c
0.0 d
269.3 e
     
TPSSh         7.5 a
176.6 b
74.5 c
0.0 d
127.9 e
  0.8 a
150.0 b
72.3 c
0.0 d
107.6 e
    15.4 a
166.0 b
79.4 c
0.0 d
120.4 e
      9.3 a
151.6 b
81.2 c
0.0 d
111.0 e
     
wB97X-D     28.0 a
175.6 b
91.7 c
0.0 d
131.7 e
  8.0 a
168.1 b
74.9 c
0.0 d
128.2 e
      13.0 a
151.4 b
83.6 c
0.0 d
117.7 e
        11.5 a
145.5 b
83.6 c
0.0 d
113.2 e
  9.9 a
140.8 b
82.7 c
0.0 d
110.4 e
 
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
Moller Plesset perturbation MP2 NC
NC
NC
25.8 a
147.6 b
116.9 c
0.0 d
147.2 e
NC
NC
NC
NC
NC
NC
2.7 a
144.2 b
79.1 c
0.0 d
135.8 e
NC
NC
NC
  11.7 a
152.1 b
87.9 c
0.0 d
145.8 e
NC
NC
NC
NC
NC
NC
  3.2 a
120.7 b
87.4 c
0.0 d
120.6 e
NC
NC
NC
7.9 a
123.3 b
86.2 c
0.0 d
NC
NC
NC
6.1 a
117.1 b
85.3 c
0.0 d
NC
NC
MP2=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
3.9 a
145.1 b
79.4 c
0.0 d
136.4 e
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
NC
9.2 a
125.3 b
86.0 c
0.0 d
  NC
NC
 
MP3=FULL         -7.1 a
137.3 b
73.7 c
0.0 d
114.7 e
  -13.2 a
117.5 b
73.8 c
0.0 d
97.7 e
                   
MP4         NC
NC
                       
B2PLYP         3.2 a
158.9 b
84.6 c
0.0 d
129.0 e
        NC
NC
      6.1 a
135.2 b
92.3 c
0.0 d
110.6 e
  NC
NC
 
B2PLYP=FULLultrafine         -1.6 a
155.5 b
83.5 c
0.0 d
124.1 e
                       
Configuration interaction CID   NC
NC
    NC
NC
NC
                       
CISD   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) TZVP 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
NC
NC
    NC
NC
NC
NC
  NC
NC
 
Coupled Cluster CCD NC
NC
NC
NC
  NC
NC
-8.1 a
135.0 b
74.6 c
0.0 d
115.5 e
NC
NC
NC
NC
NC
NC
NC
NC
      NC
NC
       
CCSD         NC
NC
        NC
NC
             
CCSD=FULL         NC
NC
        NC
NC
      NC
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) TZVP 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 -90044.5 a
-89929.4 c
-89914.8 e
-90276.4 a
-90181.5 c
-90114.7 e
-90069.8 a
-89952.8 c
-89962.0 e
-90312.0 a
-90210.6 c
-90175.1 e
NC
NC
NC
NC
NC
NC
density functional B1B95 -13.5 a
142.4 b
53.2 c
0.0 d
99.6 e
1.2 a
174.0 b
51.5 c
0.0 d
127.8 e
       
B3LYP -92348.7 a
-92255.4 c
-92229.3 e
-92493.0 a
-92413.9 c
-92358.8 e
-92378.8 a
-92277.7 c
-92275.1 e
-92533.5 a
-92445.5 c
-92418.5 e
NC
NC
NC
NC
NC
NC
Moller Plesset perturbation MP2 -90959.0 a
-90853.7 c
-90821.1 e
-91652.7 a
-91578.5 c
-91500.5 e
-91091.4 a
-90979.2 c
-90968.1 e
-91784.4 a
-91702.0 c
-91652.9 e
NC
NC
NC
NC
NC

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* 9.9 a
126.6 b
0.0 d
117.3 e
  10.7 a
128.7 b
0.0 d
117.4 e
    10.7 a
128.7 b
87.3 c
0.0 d
117.4 e
MP2FC// B3LYP/6-31G*
84.9 c
0.0 d
116.2 e
10.7 a
147.6 b
0.0 d
133.3 e
8.2 a
123.4 b
0.0 d
116.6 e
    8.2 a
123.4 b
86.5 c
0.0 d
116.6 e
MP2FC// MP2FC/6-31G*     6.9 a
86.8 c
0.0 d
115.1 e
-1.2 a
0.0 d
5.4 a
86.3 c
0.0 d
111.0 e
6.9 a
86.8 c
0.0 d
115.1 e
MP4// HF/6-31G* 7.4 a
134.6 b
0.0 d
117.2 e
  8.1 a
136.2 b
0.0 d
116.6 e
    8.1 a
136.2 b
89.8 c
0.0 d
116.6 e
MP4// B3LYP/6-31G*   8.6 a
157.9 b
0.0 d
133.6 e
6.4 a
132.6 b
0.0 d
116.8 e
    6.4 a
132.6 b
89.4 c
0.0 d
116.8 e
MP4// MP2/6-31G*     5.4 a
0.0 d
115.6 e
    5.4 a
90.1 c
0.0 d
115.6 e
Coupled Cluster CCSD// B3LYP/6-31G*
82.0 c
0.0 d
105.0 e
         
CCSD(T)// B3LYP/6-31G*
0.0 d
105.4 e
         
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC
   
NC
NC
CCSD// MP2FC/6-31G*       -10.2 a
83.2 c
0.0 d
-3.9 a
83.3 c
0.0 d
98.8 e
 
CCSD(T)// MP2FC/6-31G*       -9.8 a
85.2 c
0.0 d
-3.4 a
85.2 c
0.0 d
99.1 e
 
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.