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

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

Isomers of C3H7NO2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NH2COOC2H5 51796 Urethane 0.0 sketch of Urethane
b NH2CH2CH2COOH 107959 β–alanine 22.3 sketch of β–alanine
c CH3CH(NH2)COOH 56417 Alanine 31.6 sketch of Alanine
d CH3NHCH2COOH 107971 Sarcosine 79.1 sketch of Sarcosine
e CH3CH(CH3)ONO 541424 Iso-propyl nitrite 312.8 sketch of Iso-propyl nitrite
f C3H7ONO 543679 Propyl nitrite 327.5 sketch of Propyl nitrite
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
243.2 b
249.5 c
277.4 d
211.7 e
PM3 0.0 a
-22.1 b
-25.7 c
-13.3 d
296.7 e
PM6 0.0 a
-5.6 b
-7.8 c
20.3 d
255.2 e
272.5 f
MNDOd 0.0 a
204.5 e
composite G1 0.0 a
4.0 b
-2.3 c
35.8 d
267.3 e
290.2 f
G2MP2 0.0 a
1.4 b
-5.2 c
34.1 d
269.4 e
291.3 f
G2 0.0 a
2.0 b
-4.4 c
34.8 d
270.7 e
292.4 f
G3 0.0 a
1.5 b
-5.1 c
35.6 d
272.0 e
294.2 f
G3B3 0.0 a
-0.6 b
-6.5 c
33.7 d
270.4 e
288.9 f
G3MP2 0.0 a
0.1 b
-6.6 c
34.4 d
270.2 e
CBS-Q
NC
NC
NC
NC
molecular mechanics MM3 0.0 a
291.1 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 0.0 a
107.7 e 		0.0 a
27.7 b
27.0 c
65.4 d
383.7 e 		0.0 a
27.7 b
27.0 c
65.4 d
383.8 e 		0.0 a
18.0 b
16.0 c
56.5 d
359.9 e 		0.0 a
23.8 b
20.9 c
48.3 d
321.6 e 		0.0 a
13.4 b
9.9 c
43.1 d
333.8 e 		0.0 a
10.8 b
41.6 d 		0.0 a
24.6 b
21.6 c
51.2 d
325.3 e 		0.0 a
11.7 b
7.8 c
41.9 d
335.2 e 		0.0 a
18.0 b
14.0 c
45.8 d
331.4 e 		0.0 a
18.0 b
14.4 c
46.7 d
339.3 e 		0.0 a
10.8 b
6.7 c
39.7 d
327.3 e 		0.0 a
17.5 b
14.0 c
46.8 d
334.6 e 		0.0 a
7.5 b
4.5 c
39.7 d
326.7 e 		0.0 a
335.8 e 		0.0 a
17.5 b
14.0 c
46.8 d
334.6 e
density functional LSDA 0.0 a
-23.0 b
-21.4 c
-5.9 d
60.5 e 		0.0 a
-18.6 b
-18.5 c
18.8 d
288.8 e 		0.0 a
-18.6 b
-18.5 c
18.8 d
288.8 e 		0.0 a
-13.4 b
-8.2 c
29.3 d
284.2 e 		0.0 a
-2.7 b
-2.7 c
30.1 d
259.6 e 		0.0 a
-12.3 b
-13.3 c
25.3 d
269.3 e 		0.0 a
-17.6 b
-16.7 c
19.7 d
275.1 e 		0.0 a
-5.2 b
-4.2 c
33.9 d
273.8 e 		0.0 a
-16.4 b
-17.6 c
20.2 d
283.2 e 		0.0 a
-8.8 b
-9.8 c
27.8 d
274.1 e 		  0.0 a
-17.4 b
-19.1 c
20.5 d
266.1 e 		0.0 a
-11.3 b
-12.2 c
24.4 d
283.7 e 		0.0 a
-18.6 b
-18.0 c
19.5 d
276.3 e 		  0.0 a
-11.3 b
-12.2 c
24.4 d
283.7 e
BLYP 0.0 a
25.9 e 		0.0 a
8.2 b
8.8 c
40.5 d
233.6 e
NC
NC
NC		 0.0 a
12.5 b
15.2 c
44.8 d
232.8 e 		0.0 a
14.9 b
13.8 c
37.6 d
222.0 e 		0.0 a
5.7 b
4.2 c
33.5 d
231.4 e 		0.0 a
0.3 b
0.5 c
31.5 d
240.3 e
NC
NC
NC		 0.0 a
1.5 b
-0.2 c
32.8 d
241.9 e 		0.0 a
7.4 b
6.2 c
34.4 d
237.5 e 		  0.0 a
-0.2 b
-1.4 c
29.3 d
226.9 e 		0.0 a
5.7 b
36.2 d
246.3 e 		0.0 a
-3.1 b
-2.4 c
30.9 d
240.6 e 		  0.0 a
5.7 b
36.2 d
246.3 e
B1B95 0.0 a
65.2 e 		0.0 a
5.2 b
4.9 c
44.4 d
296.2 e 		0.0 a
5.2 b
4.9 c
44.4 d
296.2 e 		0.0 a
6.0 b
7.0 c
42.4 d
288.6 e 		0.0 a
-0.8 b
-3.7 c
25.4 d
268.2 e 		0.0 a
2.3 b
-1.3 c
33.7 d
274.5 e 		0.0 a
-1.7 b
-4.1 c
31.9 d
279.5 e 		0.0 a
11.1 b
8.4 c
41.6 d
275.1 e 		0.0 a
-0.8 b
-4.7 c
32.8 d
284.3 e 		0.0 a
-0.9 b
-5.1 c
29.6 d
278.3 e 		  0.0 a
-2.0 b
-5.9 c
29.6 d
270.6 e 		0.0 a
-12.7 c
23.2 d
288.8 e 		0.0 a
-17.5 b
-19.6 c
18.1 d
282.4 e 		  0.0 a
-12.7 c
23.2 d
288.8 e
B3LYP 0.0 a
57.7 e 		0.0 a
9.0 b
10.9 c
46.3 d
284.1 e 		0.0 a
9.0 b
10.9 c
46.3 d
284.1 e 		0.0 a
10.1 b
12.8 c
45.5 d
278.5 e 		0.0 a
14.2 b
13.1 c
39.4 d
258.0 e 		0.0 a
4.7 b
3.1 c
35.1 d
268.0 e 		0.0 a
0.0 b
-0.3 c
33.2 d
274.5 e 		0.0 a
12.6 b
11.9 c
42.6 d
269.5 e 		0.0 a
1.1 b
-0.8 c
34.2 d
278.2 e 		0.0 a
7.5 b
153.1 c
36.6 d
272.1 e 		0.0 a
286.5 e 		0.0 a
-0.5 b
-2.0 c
31.0 d
263.2 e 		0.0 a
5.8 b
4.5 c
38.1 d
280.7 e 		0.0 a
-3.0 b
-3.0 c
32.4 d
273.5 e 		  0.0 a
5.8 b
4.5 c
38.1 d
280.7 e
B3LYPultrafine         0.0 a
14.2 b
13.1 c
39.4 d
257.9 e 		                     
B3PW91 0.0 a
56.9 e 		0.0 a
0.1 b
2.1 c
37.2 d
290.3 e 		0.0 a
0.1 b
2.1 c
37.2 d
290.3 e 		0.0 a
3.0 b
6.1 c
41.4 d
283.0 e 		0.0 a
8.7 b
7.7 c
36.3 d
259.6 e 		0.0 a
-1.1 b
-2.7 c
31.7 d
269.9 e 		0.0 a
-5.1 b
-5.6 c
29.7 d
274.8 e 		0.0 a
8.1 b
7.4 c
39.9 d
271.0 e 		0.0 a
-3.9 b
-6.0 c
31.0 d
280.2 e 		0.0 a
2.3 b
0.5 c
33.6 d
273.2 e 		  0.0 a
-5.1 b
-6.9 c
27.9 d
265.2 e 		0.0 a
0.7 b
-0.8 c
34.7 d
280.7 e 		0.0 a
-7.3 b
-7.6 c
29.3 d
273.2 e 		  0.0 a
0.7 b
-0.8 c
34.7 d
280.7 e
mPW1PW91 0.0 a
63.5 e 		0.0 a
-6.7 b
-4.4 c
31.4 d
300.7 e 		0.0 a
-0.9 b
1.5 c
37.4 d
301.1 e 		0.0 a
1.5 b
4.6 c
41.0 d
291.6 e 		0.0 a
2.4 b
1.3 c
30.9 d
265.6 e 		0.0 a
-7.5 b
-9.2 c
26.3 d
276.2 e 		0.0 a
-11.4 b
-12.0 c
24.4 d
280.7 e 		0.0 a
2.2 b
1.4 c
34.8 d
276.6 e 		0.0 a
-4.6 b
-6.8 c
31.1 d
286.0 e 		0.0 a
1.6 b
-0.4 c
33.8 d
279.0 e 		  0.0 a
-11.3 b
-13.3 c
22.4 d
271.6 e 		0.0 a
0.1 b
-1.6 c
34.9 d
286.1 e 		0.0 a
-8.0 b
-8.5 c
29.4 d
278.7 e 		  0.0 a
0.1 b
-1.6 c
34.9 d
286.1 e
PBEPBE 0.0 a
29.2 e 		0.0 a
-5.0 b
-4.9 c
28.5 d
244.3 e 		0.0 a
-4.9 c
28.5 d
244.3 e 		0.0 a
1.1 b
4.3 c
38.1 d
241.4 e 		0.0 a
6.2 b
5.0 c
33.1 d
225.9 e 		0.0 a
-3.4 b
-5.1 c
28.8 d
236.0 e 		0.0 a
-8.3 b
-8.5 c
24.5 d
242.8 e 		0.0 a
4.5 b
3.9 c
36.6 d
237.6 e 		0.0 a
-6.8 b
-8.9 c
28.2 d
246.8 e 		0.0 a
39.7 b
27.4 c
52.1 d
240.7 e 		0.0 a
255.7 e 		0.0 a
-7.9 b
-9.9 c
24.8 d
232.1 e 		0.0 a
-2.8 b
-4.4 c
31.4 d
249.3 e 		0.0 a
-10.2 b
-10.3 c
26.7 d
242.6 e 		  0.0 a
-2.8 b
-4.4 c
31.4 d
249.3 e
PBEPBEultrafine         0.0 a
6.2 b
5.0 c
33.1 d
225.8 e 		                     
Moller Plesset perturbation MP2FC 0.0 a
31.2 e 		0.0 a
3.4 b
2.2 c
44.7 d
263.6 e 		0.0 a
3.4 b
2.2 c
44.7 d
263.6 e 		0.0 a
-3.2 b
-4.9 c
40.6 d
256.0 e 		0.0 a
1.5 b
33.9 d 		0.0 a
-6.3 b
-10.0 c
30.1 d
269.2 e 		0.0 a
-11.7 b
-14.4 c
27.0 d
273.0 e 		0.0 a
0.3 b
-3.7 c
37.4 d
266.7 e 		0.0 a
-17.3 b
-21.6 c
23.1 d
275.8 e 		0.0 a
-5.7 b
-10.3 c
30.8 d
282.0 e 		  0.0 a
-15.4 b
-19.5 c
21.9 d
266.3 e
NC
NC
NC
NC
NC
NC		  
NC
NC
NC
MP2FU  
NC
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
1.7 b
-1.8 c
34.2 d
264.0 e
NC
NC
NC
NC
NC
NC		 0.0 a
0.1 b
-4.0 c
37.6 d
268.1 e 		0.0 a
-17.4 b
-21.8 c
23.3 d
277.3 e
NC
NC
NC		  
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
MP3         0.0 a
40.4 b
31.2 c
60.1 d
276.3 e 		                     
Configuration interaction CID  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		      
NC
NC		              
CISD  
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC		    
NC
NC
NC
NC
NC
NC		              
Quadratic configuration interaction QCISD  
NC
NC
NC		    
NC
NC
NC		            
NC
NC
NC		        
Coupled Cluster CCD  
NC
NC
NC		    
NC
NC
NC		            
NC
NC
NC		        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
8.1 b
7.2 c
43.2 d
329.2 e 		0.0 a
42.4 d
317.2 e 		0.0 a
7.0 b
6.3 c
47.8 d
329.4 e 		0.0 a
42.4 d
317.0 e 		0.0 a
10.1 b
8.4 c
50.2 d
341.6 e 		0.0 a
10.1 b
8.4 c
50.4 d
341.5 e
density functional B1B95 0.0 a
-1.4 b
1.8 c
36.7 d
281.2 e 		0.0 a
5.3 b
3.7 c
34.2 d
276.8 e 		       
B3LYP 0.0 a
0.1 b
5.4 c
37.4 d
261.1 e 		0.0 a
34.0 d
261.9 e 		0.0 a
0.5 b
5.4 c
39.8 d
260.4 e 		0.0 a
34.8 d
260.4 e 		0.0 a
1.8 b
6.1 c
40.0 d
273.3 e 		0.0 a
2.4 b
6.7 c
40.4 d
273.5 e
Moller Plesset perturbation MP2FC 0.0 a
-11.4 b
-10.6 c
29.5 d
232.3 e 		0.0 a
29.7 d
259.1 e 		0.0 a
-15.6 b
-15.3 c
28.1 d
231.7 e 		0.0 a
28.8 d
253.7 e 		0.0 a
-9.4 b
-9.8 c
31.8 d
248.3 e 		0.0 a
-9.8 b
-10.2 c
31.7 d
247.3 e
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
270.0 e 		0.0 a
280.8 e 		  0.0 a
280.8 e
MP2FC// B3LYP/6-31G*   0.0 a
267.6 e 		     
MP2FC// MP2FC/6-31G* 0.0 a 0.0 a   0.0 a
275.6 e 		 
MP4// MP2/6-31G* 0.0 a        
Coupled Cluster CCSD// MP2FC/6-31G* 0.0 a        
CCSD(T)// MP2FC/6-31G* 0.0 a        
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.