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

Isomers of C2H5NO

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CONH2 60355 Acetamide 0.0 sketch of Acetamide
b CH3CHNOH 107299 Acetaldoxime   sketch of Acetaldoxime
c HCONHCH3 123397 N-methylformamide   sketch of N-methylformamide
d CH3C(OH)=NH 27595751 Ethaninidic acid   sketch of Ethaninidic acid
e CH2C(OH)NH2 99766582 1-amino vinyl alchohol   sketch of 1-amino vinyl alchohol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
212.9 b
G2MP2 0.0 a
213.4 b
G2 0.0 a
48.2 c
51.8 d
106.0 e
G3 0.0 a
49.1 c
50.7 d
102.6 e
G3B3 0.0 a
212.5 b
49.1 c
49.0 d
100.9 e
G4
NC
NC
NC
CBS-Q 0.0 a
48.5 c
53.2 d
106.0 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 0.0 a
107.2 b
30.2 c
33.7 d
103.2 e
0.0 a
233.3 b
44.4 c
74.7 d
99.6 e
0.0 a
233.3 b
44.4 c
74.7 d
99.6 e
0.0 a
245.4 b
56.1 c
76.4 d
102.3 e
0.0 a
239.6 b
41.2 c
62.9 d
133.1 e
0.0 a
240.8 b
48.7 c
57.5 d
120.1 e
0.0 a
241.4 b
49.2 c
56.6 d
114.2 e
0.0 a
244.3 b
43.7 c
67.5 d
130.9 e
0.0 a
239.6 b
48.3 c
56.5 d
113.4 e
0.0 a
240.3 b
46.7 c
55.6 d
116.7 e
0.0 a
245.0 b
56.4 d
111.8 e
0.0 a
239.7 b
48.5 c
57.1 d
112.4 e
0.0 a
235.3 b
46.0 c
54.9 d
113.6 e
0.0 a
240.6 b
48.9 c
55.1 d
110.4 e
0.0 a
237.8 b
50.9 c
53.1 d
110.4 e
0.0 a
241.7 b
48.6 c
54.8 d
109.4 e
0.0 a
240.6 b

NC
NC
0.0 a
241.7 b
48.7 c
54.8 d
109.3 e
density functional LSDA  
NC
NC
   
NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
   
NC
NC

NC
NC
         
BLYP 0.0 a
90.1 b
15.2 c
30.0 d
117.5 e
0.0 a
29.0 c
75.8 d
125.2 e
0.0 a
29.0 c
75.8 d
125.2 e
0.0 a
207.1 b
38.3 c
77.6 d
122.6 e
0.0 a
196.3 b
28.5 c
57.5 d
128.1 e
0.0 a
197.3 b
34.4 c
52.8 d
117.2 e
0.0 a
199.9 b
40.3 c
54.4 d
112.0 e

NC
NC
NC
NC
0.0 a
203.0 b
38.7 c
55.5 d
111.7 e
0.0 a
198.8 b
32.8 c
51.8 d
110.7 e

NC
NC

NC
NC
0.0 a
194.9 b
34.1 c
52.3 d
109.1 e
0.0 a
202.1 b
39.7 c
53.0 d
106.1 e
0.0 a
197.8 b
50.7 d
102.4 e

NC
NC
0.0 a
202.1 b

NC
NC

NC
NC
B1B95 0.0 a
105.2 b
23.0 c
36.4 d
116.3 e
0.0 a
223.2 b
46.4 c
87.3 d
124.3 e
0.0 a
223.2 b
46.4 c
87.3 d
124.3 e
0.0 a
229.1 b
57.7 c
90.5 d
124.4 e
0.0 a
216.1 b
35.4 c
58.5 d
124.8 e
0.0 a
215.4 b
72.4 c
95.5 d
161.8 e
0.0 a
216.9 b
54.5 c
62.5 d
116.7 e
0.0 a
224.1 b
49.0 c
74.2 d
133.8 e
0.0 a
219.4 b
53.1 c
63.5 d
116.4 e
0.0 a
216.1 b
48.5 c
59.8 d
114.7 e

NC
NC

NC
NC
NC
NC
0.0 a
212.3 b
48.3 c
59.4 d
113.9 e
0.0 a
228.0 b
54.0 c
60.8 d
110.9 e
0.0 a
215.9 b
46.6 c
50.0 d
100.3 e
0.0 a
219.5 b
50.0 c
51.3 d
99.9 e
0.0 a
228.0 b
 
NC
NC
B3LYP 0.0 a
99.1 b
19.1 c
32.4 d
113.0 e
0.0 a
212.9 b
34.5 c
77.6 d
118.1 e
0.0 a
212.9 b
34.5 c
77.6 d
118.1 e
0.0 a
222.0 b
44.2 c
78.9 d
116.1 e
0.0 a
210.3 b
33.5 c
59.2 d
127.2 e
0.0 a
211.1 b
39.3 c
54.0 d
115.5 e
0.0 a
213.0 b
43.8 c
54.8 d
110.0 e
0.0 a
219.9 b
38.4 c
65.7 d
125.9 e
0.0 a
215.2 b
42.2 c
55.6 d
109.2 e
0.0 a
211.9 b
37.7 c
52.8 d
109.4 e
0.0 a
217.8 b
53.8 d
103.4 e

NC
NC
NC
0.0 a
207.4 b
38.4 c
52.7 d
107.5 e

NC
NC
NC
0.0 a
-0.2 b
44.8 c
51.1 d
101.2 e
0.0 a
215.0 b
43.9 c
52.5 d
101.7 e
 
NC
NC

NC
NC
B3LYPultrafine  
NC
NC
NC
NC
    0.0 a
210.5 b
33.6 c
59.4 d
127.3 e

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC
NC
 
NC
NC

NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
214.8 b
43.4 c
53.5 d
104.3 e

NC
NC
NC
0.0 a
215.2 b
52.8 d
101.8 e
 
NC
NC

NC
NC
B3PW91 0.0 a
104.6 b
21.5 c
34.6 d
117.0 e
0.0 a
220.7 b
38.9 c
79.8 d
118.0 e
0.0 a
220.7 b
38.9 c
79.8 d
118.0 e
0.0 a
228.8 b
47.0 c
80.9 d
116.3 e
0.0 a
215.0 b
36.3 c
60.7 d
127.1 e
0.0 a
215.3 b
41.9 c
54.8 d
114.5 e
0.0 a
216.8 b
45.8 c
55.4 d
109.7 e
0.0 a
224.4 b
40.0 c
66.7 d
126.2 e
0.0 a
219.7 b
44.2 c
56.1 d
108.9 e
0.0 a
215.8 b
40.9 c
53.6 d
108.9 e

NC
NC

NC
NC
NC
0.0 a
212.0 b
40.6 c
53.5 d
108.2 e
0.0 a
217.7 b
45.1 c
53.3 d
103.5 e
0.0 a
213.8 b
46.2 c
51.6 d
102.3 e
0.0 a
218.1 b
52.8 d
101.6 e
0.0 a
217.7 b

NC
NC

NC
NC
mPW1PW91 0.0 a
106.0 b
22.3 c
34.4 d
115.6 e
0.0 a
218.6 b
35.4 c
75.4 d
112.2 e
0.0 a
222.9 b
39.7 c
79.6 d
116.4 e
0.0 a
231.9 b
48.1 c
80.9 d
115.1 e
0.0 a
32.9 c
56.6 d
122.7 e
0.0 a
215.5 b
39.0 c
50.9 d
110.2 e
0.0 a
42.9 c
51.6 d
105.3 e
0.0 a
228.5 b
40.4 c
66.6 d
125.9 e
0.0 a
222.0 b
44.8 c
55.9 d
108.4 e
0.0 a
218.3 b
41.8 c
53.5 d
108.6 e

NC
NC

NC
NC
NC
NC
0.0 a
212.5 b
37.4 c
49.4 d
104.0 e
0.0 a
218.6 b
42.1 c
49.4 d
99.3 e
0.0 a
216.4 b
47.1 c
51.5 d
102.2 e

NC
NC
NC
0.0 a
220.1 b

NC
NC

NC
NC
M06-2X
NC
NC
NC

NC
NC
0.0 a
216.0 b
37.5 c
105.3 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
NC
NC

NC
NC
NC
0.0 a
219.5 b
45.5 c
46.5 d
95.8 e

NC
NC

NC
NC
NC
NC
 
NC
NC

NC
NC
PBEPBE 0.0 a
98.3 b
16.9 c
32.1 d
121.1 e
0.0 a
33.0 c
78.0 d
125.4 e
0.0 a
33.0 c
78.0 d
125.4 e
0.0 a
42.0 c
80.3 d
122.9 e
0.0 a
204.1 b
32.1 c
59.1 d
127.8 e
0.0 a
205.3 b
38.4 c
54.2 d
116.4 e
0.0 a
206.9 b
43.4 c
55.1 d
111.2 e
0.0 a
214.8 b
37.4 c
66.0 d
127.7 e
0.0 a
210.3 b
41.5 c
55.9 d
110.7 e
0.0 a
204.8 b
36.5 c
52.0 d
109.2 e

NC
NC

NC
NC
NC
0.0 a
202.1 b
37.0 c
52.8 d
108.9 e
0.0 a
207.8 b
42.6 c
52.8 d
104.3 e
0.0 a
203.9 b
43.8 c
51.0 d
102.3 e
0.0 a
208.1 b
44.0 c
52.2 d
101.8 e
0.0 a
207.8 b

NC
NC

NC
NC
PBEPBEultrafine  
NC
NC
NC
    0.0 a
204.2 b
32.2 c
59.2 d
127.9 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
NC
NC

NC
NC
NC
 
NC
NC

NC
NC
PBE1PBE
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
217.8 b
37.2 c
60.4 d
126.6 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

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC

NC
NC
HSEh1PBE
NC
NC
NC
NC
0.0 a
223.3 b
39.3 c
79.9 d
116.9 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
219.5 b
46.8 c
55.2 d
109.0 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
NC
NC

NC
NC
NC

NC
NC
NC
NC
 
NC
NC

NC
NC
TPSSh
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
204.6 b
28.4 c
59.3 d
130.8 e

NC
NC
NC
NC
0.0 a
206.2 b
38.0 c
55.2 d
114.7 e

NC
NC
NC
NC

NC
NC
0.0 a
204.2 b
52.6 d
113.8 e

NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
207.1 b
37.3 c
53.1 d
108.8 e

NC
NC
NC

NC
NC
NC
NC
 
NC
NC

NC
NC
wB97X-D
NC
NC

NC
NC
NC
0.0 a
42.5 c
83.9 d
118.0 e

NC
NC
NC
0.0 a
220.5 b
38.2 c
61.4 d
128.3 e

NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
224.0 b
56.4 d
110.0 e

NC
NC

NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
223.1 b
46.5 c
105.9 e

NC
NC
0.0 a
223.6 b
46.8 c
104.3 e
 
NC
NC
 
B97D3
NC
NC
0.0 a
212.4 b
77.4 d
124.4 e

NC
NC

NC
NC
0.0 a
206.2 b
58.7 d
128.3 e

NC
NC

NC
NC
NC

NC
NC

NC
NC
NC

NC
NC

NC
NC
NC
NC
0.0 a
212.4 b
56.2 d
110.0 e

NC
NC

NC
NC
NC

NC
NC
0.0 a
210.8 b
52.5 d
104.0 e
 
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
107.0 b
24.4 c
39.7 d
139.3 e
0.0 a
38.7 c
74.1 d
129.1 e
0.0 a
38.7 c
74.1 d
129.1 e
0.0 a
220.1 b
50.2 c
73.4 d
127.8 e
0.0 a
219.8 b
39.0 c
56.8 d
132.5 e
0.0 a
219.6 b
42.5 c
51.5 d
121.6 e

NC
NC
NC
NC
0.0 a
230.7 b
43.7 c
64.8 d
131.3 e
0.0 a
221.5 b
48.7 d
109.8 e
0.0 a
226.4 b
43.6 c
50.5 d
112.7 e

NC
NC
0.0 a
220.0 b
43.9 c
49.6 d
108.5 e
0.0 a
217.5 b
42.5 c
48.9 d
112.2 e
0.0 a
223.1 b
46.6 c
102.7 e
0.0 a
221.0 b
47.5 c
47.9 d
105.8 e

NC
NC
NC
 
NC
NC

NC
NC
MP2=FULL
NC
NC
NC
NC
0.0 a
38.6 c
74.1 d
128.9 e

NC
NC
NC

NC
NC
NC
0.0 a
221.1 b
39.0 c
57.3 d
132.7 e
0.0 a
221.1 b
42.6 c
52.2 d
121.9 e
0.0 a
221.1 b
44.7 c
51.9 d
114.8 e
0.0 a
44.1 c
65.0 d
131.1 e
0.0 a
222.6 b
46.1 c
49.0 d
109.7 e
0.0 a
232.0 b
45.2 c
52.9 d
116.2 e

NC
NC

NC
NC
NC
0.0 a
218.2 b
42.4 c
49.2 d
112.4 e
0.0 a
226.1 b
47.1 c
48.4 d
103.1 e

NC
NC
NC
0.0 a
227.3 b
48.1 c
49.4 d
103.2 e
 
NC
NC

NC
NC
MP3         0.0 a
208.0 b
41.9 c
50.1 d
120.4 e
  0.0 a
6.7 c
5.2 d
64.1 e
     
NC
NC

NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
     
NC
NC
 
MP3=FULL  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
209.3 b
41.9 c
50.6 d
120.7 e

NC
NC
NC
0.0 a
209.9 b
46.6 c
45.7 d
104.4 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
 
MP4  
NC
NC
NC
   
NC
NC
NC
     
NC
NC
   
NC
NC

NC
NC
NC
 
NC
NC
   
NC
NC
 
MP4=FULL  
NC
NC
NC
   
NC
NC
NC
     
NC
NC
NC
     
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
       
B2PLYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
215.0 b
34.8 c
58.6 d
130.6 e

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
218.0 b
39.7 c
52.4 d
112.4 e

NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
218.7 b
44.5 c
51.8 d
105.6 e

NC
NC
NC
0.0 a
219.4 b
45.3 c
51.7 d
103.7 e
 
NC
NC

NC
NC
B2PLYP=FULL
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
NC

NC
NC
NC
NC

NC
NC
NC

NC
NC
 
NC
NC

NC
NC
B2PLYP=FULLultrafine
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
NC

NC
NC
Configuration interaction CID  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
41.3 c
56.9 d
128.0 e
   
NC
NC
NC
   
NC
NC
 
NC
NC

NC
NC
     
NC
NC
 
CISD  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
40.9 c
57.6 d
129.3 e
   
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
36.8 c
67.1 d
119.7 e

NC
NC
NC

NC
NC
NC
0.0 a
209.0 b
39.0 c
53.8 d
128.1 e
0.0 a
208.9 b
42.0 c
49.2 d
118.3 e

NC
NC
NC
NC
0.0 a
219.1 b
43.3 c
61.6 d
128.6 e

NC
NC
NC
0.0 a
217.4 b
43.4 c
49.3 d
111.9 e

NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
214.9 b
46.0 c
46.3 d
102.9 e

NC
NC
NC
   
NC
NC
 
QCISD(T)        
NC
NC
   
NC
NC
   
NC
NC

NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
   
NC
NC
 
QCISD(T)=FULL        
NC
NC
NC
 
NC
NC
NC
     
NC
NC
 
NC
NC

NC
NC

NC
NC
NC
       
Coupled Cluster CCD  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
207.0 b
40.4 c
51.0 d
123.1 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
NC

NC
NC
NC

NC
NC
NC
   
NC
NC
 
CCSD         0.0 a
207.3 b
39.2 c
52.0 d
125.4 e

NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
215.9 b
43.7 c
47.8 d
109.6 e

NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
213.7 b
46.3 c
45.0 d

NC
NC
       
CCSD=FULL         0.0 a
208.7 b
39.2 c
52.5 d
125.7 e
        0.0 a
221.8 b
45.5 c
50.2 d
113.3 e

NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
216.9 b
46.7 c
46.1 d

NC
NC
NC
   
NC
NC
 
CCSD(T)        
NC
NC

NC
NC
 
NC
NC
 
NC
NC

NC
NC

NC
NC
NC

NC
NC
NC
NC

NC
NC

NC
NC
   
NC
NC
 
CCSD(T)=FULL        
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVDZ 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
NC
NC
NC
NC
0.0 a
234.6 b
40.4 c
58.8 d
138.5 e

NC
NC
NC
NC
0.0 a
233.4 b
43.3 c
58.4 d
127.7 e

NC
NC
NC
NC
0.0 a
235.6 b
59.7 c
74.2 d
95.0 e
    0.0 a
242.1 b
48.9 c
55.2 d
109.8 e
density functional BLYP                
NC
NC
B1B95 0.0 a
221.9 b
0.0 a
218.1 b
           
NC
NC
B3LYP 0.0 a
44.7 c
74.2 d
113.5 e
0.0 a
35.7 c
55.3 d
127.4 e
0.0 a
205.3 b
45.2 c
74.7 d
106.9 e
0.0 a
205.6 b
37.5 c
56.0 d
119.9 e
0.0 a
214.4 b
49.4 c
76.7 d
105.1 e
0.0 a
214.7 b
49.3 c
76.9 d
105.5 e
    0.0 a
216.1 b
44.2 c
53.3 d
103.3 e
B3LYPultrafine                
NC
NC
B3PW91                
NC
NC
mPW1PW91                
NC
NC
M06-2X                
NC
NC
PBEPBE                 0.0 a
209.3 b
43.6 c
53.0 d
103.6 e
PBEPBEultrafine                
NC
NC
PBE1PBE                
NC
NC
HSEh1PBE                
NC
NC
TPSSh                
NC
NC
wB97X-D
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
     
B97D3                
NC
NC
Moller Plesset perturbation MP2 0.0 a
47.3 c
70.0 d
126.6 e
0.0 a
40.2 c
54.6 d
137.1 e
0.0 a
201.9 b
69.5 d
118.9 e
0.0 a
213.3 b
41.7 c
54.0 d
125.5 e
0.0 a
50.2 c
71.8 d
115.1 e
0.0 a
71.7 d
115.4 e
    0.0 a
225.3 b
47.3 c
47.7 d
102.3 e
MP2=FULL                
NC
NC
MP3                
NC
NC
MP3=FULL                
NC
NC
MP4                
NC
NC
B2PLYP                
NC
NC
B2PLYP=FULL                
NC
NC
B2PLYP=FULLultrafine                
NC
NC
Configuration interaction CID                
NC
NC
CISD                
NC
NC
Quadratic configuration interaction QCISD                
NC
NC
QCISD(T)                
NC
NC
Coupled Cluster CCD                
NC
NC
CCSD                
NC
NC
CCSD=FULL                
NC
NC
CCSD(T)                
NC
NC
CCSD(T)=FULL                
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* 0.0 a
231.6 b
0.0 a
221.9 b
0.0 a
226.5 b
0.0 a
224.8 b
  0.0 a
226.5 b
MP2FC// B3LYP/6-31G*   0.0 a
217.6 b
0.0 a
223.3 b
0.0 a
221.4 b
  0.0 a
223.3 b
MP2FC// MP2FC/6-31G* 0.0 a
227.6 b
0.0 a
217.6 b
0.0 a
222.0 b
0.0 a
219.7 b
0.0 a
223.3 b
0.0 a
222.0 b
MP4// HF/6-31G* 0.0 a
222.8 b
0.0 a
211.7 b
0.0 a
218.0 b
    0.0 a
218.0 b
MP4// B3LYP/6-31G*   0.0 a
208.1 b
0.0 a
214.7 b
    0.0 a
214.7 b
MP4// MP2/6-31G* 0.0 a
220.4 b
  0.0 a
213.5 b
    0.0 a
213.5 b
Coupled Cluster CCSD// HF/6-31G*   0.0 a
208.8 b
0.0 a
216.4 b
    0.0 a
216.4 b
CCSD(T)// HF/6-31G*   0.0 a
206.3 b
0.0 a
213.0 b
    0.0 a
213.0 b
CCSD// B3LYP/6-31G*   0.0 a
204.3 b
       
CCSD(T)// B3LYP/6-31G*   0.0 a
201.3 b
       
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
209.9 b
    0.0 a
209.9 b
CCSD// MP2FC/6-31G* 0.0 a
218.0 b
  0.0 a
212.7 b
0.0 a
207.6 b
0.0 a
214.1 b
0.0 a
212.7 b
CCSD(T)// MP2FC/6-31G* 0.0 a
213.5 b
    0.0 a
204.1 b
0.0 a
209.5 b
 
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.