National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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 298.15K enthalpies (kJ mol-1)

Isomers of C4H10O2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H10O2 107880 1,3-Butanediol 0.0 sketch of 1,3-Butanediol
b C4H10O2 110634 1,4-Butanediol 6.3 sketch of 1,4-Butanediol
c C4H10O2 534156 1,1-Dimethoxyethane 43.3 sketch of 1,1-Dimethoxyethane
d C4H10O2 110714 Ethane, 1,2-dimethoxy- 90.2 sketch of Ethane, 1,2-dimethoxy-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-8.3 b
68.7 c
84.0 d
PM3 0.0 a
4.1 b
54.4 c
83.2 d
PM6
-108.7 b
-400.7 c
-360.3 d
MNDOd 0.0 a
-12.4 b
72.6 c
79.1 d
composite G1 0.0 a
22.0 b
65.8 c
G2MP2 0.0 a
20.6 b
66.6 c
G2 0.0 a
20.8 b
66.7 c
G3 0.0 a
21.2 b
71.2 c
97.3 d
G3B3 0.0 a
20.5 b
71.9 c
96.8 d
G3MP2 0.0 a
20.6 b
73.4 c
98.9 d
G4 0.0 a
19.8 b
70.4 c
95.2 d
Group additivity gaw
-425.9 b
-347.0 d
molecular mechanics MM3 0.0 a
12.7 b
71.2 c
101.0 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 daug-cc-pVTZ
hartree fock HF 0.0 a
10.9 b
-22.6 c
-12.2 d 		0.0 a
22.1 b
34.4 c
47.6 d 		0.0 a
22.1 b
34.4 c
47.6 d 		0.0 a
18.8 b
49.7 c
82.2 d 		0.0 a
32.5 c
45.7 d 		0.0 a
15.3 b
56.6 c
70.3 d 		0.0 a
13.8 b
65.9 c
77.2 d 		0.0 a
14.7 b
35.2 c
47.0 d 		0.0 a
15.0 b
62.6 c
75.3 d 		0.0 a
14.5 b
49.8 c
66.2 d 		0.0 a
12.8 b
56.5 c
70.8 d 		0.0 a
63.8 c
74.5 d 		0.0 a
15.4 b
58.6 c
72.5 d 		0.0 a
13.3 b
57.2 c
71.4 d 		0.0 a
12.8 b
73.5 c
86.6 d 		0.0 a
12.3 b
59.5 c
73.2 d 		0.0 a
13.3 b
57.2 c
71.4 d 		0.0 a
12.3 b
59.5 c
density functional LSDA
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC		  
NC		  
BLYP 0.0 a
12.8 b
-65.9 c
-46.5 d 		0.0 a
24.8 b
-1.6 c
21.3 d 		  0.0 a
20.0 b
7.8 c
48.3 d 		0.0 a
17.1 b
11.3 c
29.8 d 		0.0 a
17.4 b
32.1 c
51.1 d 		0.0 a
15.1 b
54.0 c
71.2 d 		  0.0 a
18.0 b
28.8 c
66.5 d 		0.0 a
16.9 b
30.1 c
50.1 d 		    0.0 a
18.5 b
37.5 c
56.5 d 		0.0 a
15.3 b
49.6 c
67.1 d 		0.0 a
13.2 b
50.4 c
83.3 d 		  0.0 a
15.3 b
49.6 c
67.1 d 		 
B1B95 0.0 a
11.8 b
-43.4 c
-25.6 d 		0.0 a
26.2 b
21.2 c
46.9 d 		0.0 a
26.2 b
21.2 c
46.9 d 		0.0 a
21.0 b
59.6 c
74.3 d 		0.0 a
17.4 b
27.3 c
49.2 d 		0.0 a
17.8 b
48.3 c
71.1 d 		0.0 a
16.1 b
66.3 c
85.7 d 		0.0 a
17.9 b
35.0 c
54.8 d 		0.0 a
18.3 b
61.4 c
82.7 d 		0.0 a
16.9 b
45.4 c
69.0 d 		    0.0 a
18.2 b
52.6 c
75.1 d 		0.0 a
15.9 b
60.4 c
81.9 d 		0.0 a
14.5 b
76.4 c
96.4 d 		  0.0 a
15.9 b
60.4 c
81.9 d 		 
B3LYP 0.0 a
12.6 b
-52.0 c
-34.5 d 		0.0 a
25.0 b
12.0 c
34.0 d 		0.0 a
25.0 b
12.0 c
34.0 d 		0.0 a
20.3 b
46.9 c
62.2 d 		0.0 a
17.1 b
20.1 c
38.4 d 		0.0 a
17.4 b
41.8 c
60.7 d 		0.0 a
15.4 b
62.4 c
77.5 d 		0.0 a
17.3 b
31.1 c
47.1 d 		0.0 a
17.8 b
56.9 c
74.3 d 		0.0 a
16.8 b
38.8 c
58.7 d 		0.0 a
14.3 b
59.1 c
76.5 d 		0.0 a
64.0 c
78.8 d 		0.0 a
18.3 b
46.7 c
65.6 d 		0.0 a
15.4 b
55.8 c
73.7 d 		0.0 a
13.7 b
73.0 c
88.7 d 		0.0 a
13.8 b
62.0 c
79.0 d 		0.0 a
15.4 b
55.8 c
73.7 d 		 
B3LYPultrafine         0.0 a
17.1 b
20.2 c
38.5 d 		                    0.0 a
14.0 b
62.1 c
79.0 d 		   
B3PW91 0.0 a
11.6 b
-42.6 c
-25.7 d 		0.0 a
24.1 b
26.1 c
49.5 d 		0.0 a
24.1 b
26.1 c
49.5 d 		0.0 a
19.8 b
58.1 c
74.3 d 		0.0 a
16.5 b
29.8 c
49.4 d 		0.0 a
16.8 b
51.8 c
72.2 d 		0.0 a
15.0 b
69.2 c
86.3 d 		0.0 a
16.5 b
38.6 c 		0.0 a
17.1 b
65.2 c
84.1 d 		0.0 a
16.0 b
48.6 c
69.9 d 		    0.0 a
17.3 b
55.1 c
75.2 d 		0.0 a
14.7 b
63.4 c
82.7 d 		0.0 a
13.2 b
77.8 c
95.3 d 		  0.0 a
14.7 b
63.4 c
82.7 d 		 
mPW1PW91 0.0 a
12.1 b
-39.0 c
-21.9 d 		0.0 a
25.1 b
29.4 c
53.2 d 		0.0 a
25.0 b
29.5 c
53.4 d 		0.0 a
20.4 b
39.9 c
78.3 d 		0.0 a
17.1 b
31.6 c
51.9 d 		0.0 a
17.5 b
54.0 c
75.2 d 		0.0 a
15.7 b
71.1 c
88.9 d 		0.0 a
17.2 b
39.6 c
57.7 d 		0.0 a
17.7 b
66.7 c
86.2 d 		0.0 a
16.5 b
50.6 c
72.8 d 		    0.0 a
18.0 b
56.8 c
77.7 d 		0.0 a
15.2 b
64.7 c
84.8 d 		0.0 a
13.8 b
79.1 c
97.5 d 		  0.0 a
15.2 b
64.7 c
84.8 d 		 
M06-2X     0.0 a
25.6 b
22.9 c
49.1 d 		  0.0 a
49.0 d 		                         
PBEPBE 0.0 a
13.2 b
-55.4 c
-34.3 d 		0.0 a
26.1 b
13.4 c
40.9 d 		0.0 a
26.1 b
13.4 c
40.9 d 		0.0 a
21.2 b
48.0 c
66.2 d 		0.0 a
17.9 b
22.5 c
45.2 d 		0.0 a
18.3 b
44.2 c
67.6 d 		0.0 a
16.4 b
66.2 c
85.7 d 		0.0 a
18.3 b
33.4 c
53.8 d 		0.0 a
19.0 b
59.5 c
81.3 d 		0.0 a
17.6 b
41.8 c
65.9 d 		    0.0 a
19.3 b
47.9 c
71.2 d 		0.0 a
16.2 b
59.6 c
81.5 d 		0.0 a
14.5 b
75.2 c
95.1 d 		  0.0 a
16.2 b
59.6 c
81.5 d 		 
PBEPBEultrafine         0.0 a
18.1 b
22.6 c
45.2 d 		                         
PBE1PBE         0.0 a
32.2 c
53.8 d 		                         
HSEh1PBE   0.0 a
28.3 c
53.5 d 		    0.0 a
31.4 c
53.0 d 		  0.0 a
71.6 c
90.5 d 		            0.0 a
64.9 c
86.3 d 		       
TPSSh         0.0 a
16.5 b
9.9 c
29.0 d 		  0.0 a
14.7 b
48.6 c
64.7 d 		    0.0 a
15.9 b
27.0 c
48.0 d 		      0.0 a
14.4 b
41.9 c
60.3 d 		       
wB97X-D     0.0 a
25.3 b
32.5 c
59.3 d 		  0.0 a
18.4 b
32.7 c
55.9 d 		  0.0 a
17.3 b
71.9 c 		  0.0 a
19.1 b
66.6 c
89.2 d 		    0.0 a
17.2 b
72.1 c
92.3 d 		0.0 a
17.3 b
71.9 c 		0.0 a
16.9 b
63.9 c 		  0.0 a
15.9 b
68.7 c 		   
B97D3   0.0 a
25.2 b
16.5 c
43.3 d 		    0.0 a
17.9 b
22.8 c
45.7 d 		  0.0 a
16.3 b
84.1 d 		  0.0 a
18.8 b
58.6 c
80.5 d 		  0.0 a
15.4 b
61.0 c
83.2 d 		0.0 a
16.2 b
85.7 d 		  0.0 a
16.2 b
57.2 c
79.7 d 		  0.0 a
14.8 b
63.7 c
85.4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
12.0 b
-31.6 c
-17.2 d 		0.0 a
26.6 b
29.2 c
53.8 d 		0.0 a
26.6 b
29.2 c
53.8 d 		0.0 a
23.7 b
76.2 c
91.7 d 		0.0 a
22.5 b
45.3 c
68.7 d 		0.0 a
21.8 b
63.2 c
87.2 d 		  0.0 a
22.9 b
72.9 d 		0.0 a
21.8 b
82.6 c
106.2 d
  b
  c
  d 		  0.0 a
101.4 d 		0.0 a
21.5 b
72.1 c
96.4 d
  b
  d 		   
  b 		 
MP2=FULL         0.0 a
22.8 b
44.8 c
68.6 d 		    0.0 a
23.1 b
48.1 c
74.1 d 		0.0 a
21.9 b
83.3 c
107.2 d 		                 
MP3         0.0 a
20.4 b
48.8 c
69.1 d 		                         
MP3=FULL         0.0 a
20.7 b
48.2 c
68.8 d 		  0.0 a
19.3 b
95.0 d 		                     
B2PLYP         0.0 a
28.5 c
48.9 d 		                0.0 a
17.2 b
62.4 c
83.0 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
25.0 b
47.9 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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 0.0 a
16.1 b
65.6 c
85.9 d 		0.0 a
12.9 b
39.8 c
48.4 d 		0.0 a
17.0 b
67.1 c
89.4 d 		0.0 a
13.9 b
44.0 c
53.8 d 		0.0 a
16.7 b
68.4 c
91.3 d 		0.0 a
16.7 b
68.7 c
91.9 d 		    0.0 a
12.6 b
59.9 c
73.9 d
density functional B1B95 0.0 a
16.6 b
75.9 c
83.7 d 		0.0 a
14.0 b
39.9 c
57.9 d 		             
B3LYP 0.0 a
16.4 b
64.2 c
72.8 d 		0.0 a
13.8 b
34.8 c
49.0 d 		0.0 a
18.4 b
41.4 c
71.7 d 		0.0 a
16.0 b
36.9 c
51.3 d 		0.0 a
18.7 b
63.8 c
76.8 d 		0.0 a
18.7 b
63.4 c
76.5 d 		    0.0 a
14.4 b
60.7 c
78.1 d
PBEPBE                 0.0 a
15.3 b
64.5 c
86.0 d
Moller Plesset perturbation MP2 0.0 a
20.8 b
88.6 c
99.1 d 		0.0 a
19.3 b
57.7 c
76.1 d 		0.0 a
24.0 b
64.5 c
102.0 d 		0.0 a
23.2 b
58.6 c
82.0 d 		0.0 a
22.2 b
87.4 c
102.2 d 		0.0 a
22.4 b
87.7 c
102.8 d 		    0.0 a
18.8 b
79.4 c
104.1 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*   0.0 a
28.4 b
149.4 c
111.5 d 		0.0 a
22.5 b
141.7 c
108.8 d 		  0.0 a
22.5 b
141.7 c
108.8 d
MP2FC// B3LYP/6-31G*   0.0 a
21.0 b
73.6 c
97.5 d 		     
MP2FC// MP2FC/6-31G*
NC		     0.0 a
19.0 b
92.8 c
116.9 d 		 
MP4// MP2/6-31G*
NC		        
Coupled Cluster CCSD// MP2FC/6-31G*
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.