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

Isomers of C3H6O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H5OH 16545689 Cyclopropanol   sketch of Cyclopropanol
b CH3COCH3 67641 Acetone 0.0 sketch of Acetone
c CH3CH2CHO 123386 Propanal 31.1 sketch of Propanal
d C3H6O 107186 2-Propen-1-ol 93.5 sketch of 2-Propen-1-ol
e C3H6O 75569 Propylene oxide 123.4 sketch of Propylene oxide
f C3H6O 503300 Oxetane 136.6 sketch of Oxetane
g C3H6O 29456040 Acetone enol 179.1 sketch of Acetone enol
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
-287.9 e
PM3
0.0 b
-126.2 d
-285.8 e
PM6
0.0 b
-151.9 g
MNDOd
0.0 b
7.8 c
110.3 e
composite G1 129.9 a
0.0 b
32.0 c
102.7 d
129.6 e
396.7 f
55.4 g
G2MP2 125.8 a
0.0 b
31.5 c
102.5 d
128.0 e
393.5 f
55.2 g
G2 126.7 a
0.0 b
31.7 c
103.0 d
128.7 e
361.2 f
55.5 g
G3 -215.5 a
0.0 b
-308.5 c
-240.1 d
-211.1 e
21.7 f
-288.7 g
G3B3 121.2 a
0.0 b
29.9 c
96.2 d
126.9 e
341.4 f
49.8 g
G3MP2
0.0 b
30.6 c
129.1 e
G4 120.8 a
0.0 b
30.3 c
97.5 d
93.0 e
339.4 f
51.5 g
CBS-Q 17.2 a
0.0 b
-75.9 c
-5.7 d
20.3 e
251.9 f
-55.4 g
molecular mechanics MM3
0.0 b
27.1 c
198.8 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 102.4 a
0.0 b
26.6 c
132.7 d
57.6 e
284.2 f
80.8 g
145.3 a
0.0 b
26.6 c
100.7 d
158.3 e
377.5 f
48.3 g
145.3 a
0.0 b
26.6 c
100.7 d
158.3 e
377.5 f
48.3 g
136.1 a
0.0 b
32.9 c
93.2 d
168.6 e
403.8 f
49.5 g
148.1 a
0.0 b
27.8 c
126.0 d
141.4 e
392.7 f
80.2 g
134.8 a
0.0 b
28.3 c
113.1 d
141.4 e
392.1 f
66.9 g
132.0 a
0.0 b
29.7 c
102.9 d
142.9 e
393.3 f
61.9 g
152.5 a
0.0 b
26.4 c
123.2 d
146.9 e
396.2 f
78.5 g
135.7 a
0.0 b
27.3 c
106.9 d
145.6 e
394.6 f
62.3 g
138.0 a
0.0 b
28.3 c
114.4 d
141.0 e
391.9 f
66.6 g

0.0 b
29.6 c
142.4 e
61.2 g
-546.8 a
0.0 b
-653.3 c
-579.5 d
-537.0 e
-287.4 f
-620.8 g
139.9 a
0.0 b
26.8 c
111.8 d
147.6 e
396.4 f
65.0 g
135.0 a
0.0 b
28.5 c
103.5 d
141.7 e
393.3 f
59.4 g

0.0 b
29.1 c
133.1 a
0.0 b
28.4 c
100.8 d
144.3 e
390.9 f
60.4 g
134.1 a
0.0 b
29.2 c
101.1 d
141.2 e
392.5 f
58.9 g

0.0 b
29.2 c

0.0 b
28.5 c
141.7 e

0.0 b

0.0 b
28.9 c
-549.7 a
0.0 b
-654.6 c
-345.3 d
-542.7 e
-534.6 f
-625.1 g
density functional LSDA 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
         
BLYP 144.3 a
0.0 b
27.3 c
150.0 d
68.6 e
285.2 f
77.1 g
171.3 a
0.0 b
26.4 c
132.6 d
145.8 e
361.1 f
67.2 g
171.3 a
0.0 b
26.4 c
132.6 d
145.8 e
361.1 f
67.2 g
158.2 a
0.0 b
30.7 c
118.7 d
146.5 e
376.3 f
64.4 g
-586.1 a
0.0 b
-710.9 c
-395.1 d
-611.2 e
-373.2 f
-665.2 g
141.4 a
0.0 b
27.6 c
117.7 d
127.2 e
365.2 f
62.4 g
134.6 a
0.0 b
29.7 c
104.2 d
129.9 e
367.9 f
57.0 g
154.8 a
0.0 b
26.6 c
125.5 d
136.6 e
374.2 f
71.1 g
139.5 a
0.0 b
27.5 c
111.0 d
135.8 e
373.6 f
56.7 g
139.5 a
0.0 b
27.4 c
114.7 d
126.3 e
363.7 f
58.8 g

0.0 b
29.7 c
51.5 g
136.5 a
0.0 b
28.1 c
103.3 d
374.5 f
54.5 g
140.2 a
0.0 b
26.4 c
114.5 d
131.7 e
365.1 f
57.7 g
134.9 a
0.0 b
28.5 c
103.2 d
131.2 e
371.4 f
51.9 g
  126.0 a
0.0 b
27.8 c
127.4 e
361.3 f
49.6 g
131.2 a
0.0 b
29.2 c
369.2 f
49.8 g
 
0.0 b
28.5 c
131.2 e
 
  c

0.0 b
29.2 c
B1B95 114.6 a
0.0 b
27.3 c
147.8 d
53.9 e
279.3 f
78.1 g
141.0 a
0.0 b
27.1 c
126.0 d
128.8 e
354.3 f
60.0 g
141.0 a
0.0 b
27.1 c
126.0 d
128.8 e
354.3 f
60.0 g
126.6 a
0.0 b
31.6 c
113.9 d
129.5 e
372.4 f
57.8 g
121.6 a
0.0 b
27.4 c
127.6 d
109.7 e
355.7 f
69.9 g
121.6 a
0.0 b
27.4 c
127.6 d
82.4 e
355.7 f
69.9 g
104.8 a
0.0 b
29.8 c
105.5 d
105.6 e
357.3 f
53.7 g
125.3 a
0.0 b
26.3 c
125.6 d
110.5 e
361.9 f
69.0 g
109.0 a
0.0 b
27.4 c
110.0 d
109.8 e
361.5 f
53.4 g
108.3 a
0.0 b
28.0 c
113.6 d
102.9 e
353.2 f
54.8 g

0.0 b
29.8 c
49.5 g
107.5 a
0.0 b
28.5 c
104.7 d
362.7 f
52.1 g
111.0 a
0.0 b
26.8 c
114.1 d
109.4 e
356.9 f
55.1 g
104.6 a
0.0 b
28.7 c
103.6 d
110.7 e
357.1 f
48.7 g
  100.0 a
0.0 b
28.3 c
98.7 d
111.2 e
352.1 f
48.3 g
102.5 a
0.0 b
29.5 c
99.5 d
109.6 e
355.5 f
47.5 g
 
0.0 b
28.7 c
110.7 e
 
0.0 b

0.0 b
29.5 c
B3LYP 130.2 a
0.0 b
27.2 c
145.9 d
63.6 e
282.9 f
77.6 g
160.0 a
0.0 b
27.1 c
126.9 d
147.3 e
364.3 f
62.9 g
160.0 a
0.0 b
27.1 c
126.9 d
147.3 e
364.3 f
62.9 g
146.8 a
0.0 b
32.0 c
113.9 d
149.3 e
380.9 f
60.4 g
143.1 a
0.0 b
28.1 c
127.1 d
126.1 e
367.7 f
72.4 g
131.8 a
0.0 b
28.4 c
116.0 d
126.3 e
367.7 f
61.1 g
126.0 a
0.0 b
30.3 c
103.6 d
128.7 e
370.1 f
55.9 g
146.2 a
0.0 b
26.9 c
123.9 d
134.7 e
375.6 f
70.3 g
130.4 a
0.0 b
27.9 c
108.8 d
133.9 e
375.1 f
55.3 g
130.8 a
0.0 b
28.2 c
113.4 d
125.4 e
366.6 f
57.8 g

0.0 b
30.2 c
129.2 e
51.1 g
-622.0 a
0.0 b
-721.4 c
-647.8 d
-616.8 e
-374.2 f
-696.6 g
131.9 a
0.0 b
27.2 c
113.0 d
131.0 e
368.4 f
57.0 g
126.5 a
0.0 b
29.0 c
102.1 d
129.4 e
373.0 f
50.8 g

0.0 b
29.6 c
119.6 a
0.0 b
28.5 c
95.6 d
127.4 e
364.9 f
49.4 g
-407.0 a
0.0 b
-501.0 c
-433.7 d
-402.6 e
-159.5 f
-481.5 g

0.0 b
29.8 c

0.0 b
29.0 c
129.4 e

0.0 b

0.0 b
28.8 c

0.0 b
29.8 c
B3LYPultrafine   160.0 a
0.0 b
27.0 c
126.9 d
364.2 f
62.9 g
    143.1 a
0.0 b
28.1 c
127.1 d
126.1 e
367.7 f
72.4 g
131.8 a
0.0 b
28.4 c
116.0 d
367.7 f
61.1 g
125.9 a
0.0 b
30.3 c
103.6 d
370.1 f
55.9 g
146.1 a
0.0 b
26.9 c
123.9 d
375.6 f
70.3 g
 
0.0 b
28.2 c

0.0 b
30.2 c
51.1 g
128.0 a
0.0 b
28.7 c
102.2 d
375.9 f
53.4 g
131.8 a
0.0 b
27.2 c
113.0 d
368.4 f
56.9 g
126.5 a
0.0 b
29.0 c
102.1 d
373.0 f
50.8 g
  119.6 a
0.0 b
28.5 c
95.6 d
364.9 f
49.4 g
123.7 a
0.0 b
29.7 c
97.1 d
128.0 e
371.3 f
49.2 g
     
0.0 b
28.8 c

0.0 b
29.8 c
B3PW91 123.9 a
0.0 b
27.7 c
151.0 d
59.7 e
282.5 f
80.1 g
147.4 a
0.0 b
27.9 c
128.6 d
141.1 e
358.0 f
61.9 g
147.4 a
0.0 b
27.9 c
128.6 d
141.1 e
358.0 f
61.9 g
134.3 a
0.0 b
32.7 c
116.4 d
142.9 e
375.0 f
60.1 g
129.0 a
0.0 b
28.6 c
129.1 d
116.7 e
359.4 f
71.4 g
117.4 a
0.0 b
29.0 c
117.7 d
116.9 e
359.4 f
59.8 g
112.1 a
0.0 b
30.5 c
106.8 d
118.5 e
360.7 f
55.4 g
132.4 a
0.0 b
26.9 c
126.3 d
123.7 e
365.1 f
70.1 g
116.1 a
0.0 b
28.1 c
110.7 d
123.0 e
364.7 f
54.5 g
116.6 a
0.0 b
28.8 c
115.1 d
115.5 e
357.4 f
56.7 g

0.0 b
30.5 c
51.1 g
114.3 a
0.0 b
29.0 c
105.4 d
365.4 f
53.2 g
118.6 a
0.0 b
27.7 c
115.4 d
121.0 e
359.9 f
56.8 g
112.2 a
0.0 b
29.3 c
104.4 d
117.9 e
361.4 f
50.1 g
  107.7 a
0.0 b
28.9 c
117.5 e
355.4 f
50.2 g
110.0 a
0.0 b
30.0 c
116.9 e
359.9 f
49.0 g
 
0.0 b
29.3 c
117.9 e
 
0.0 b
29.3 c

0.0 b
30.0 c
mPW1PW91 119.1 a
0.0 b
27.5 c
149.8 d
57.2 e
279.9 f
79.8 g
143.0 a
0.0 b
27.7 c
127.0 d
143.8 e
356.3 f
60.6 g
143.0 a
0.0 b
27.7 c
127.0 d
139.7 e
356.3 f
60.6 g
130.5 a
0.0 b
32.7 c
115.4 d
142.3 e
374.3 f
59.2 g
125.8 a
0.0 b
28.5 c
129.0 d
119.1 e
358.2 f
71.4 g
113.9 a
0.0 b
28.9 c
117.4 d
119.3 e
358.2 f
59.4 g
108.9 a
0.0 b
30.6 c
106.5 d
121.0 e
359.7 f
55.0 g
129.5 a
0.0 b
26.9 c
126.4 d
125.9 e
363.7 f
70.2 g
113.0 a
0.0 b
28.1 c
110.6 d
121.4 e
363.3 f
54.3 g
113.3 a
0.0 b
28.8 c
115.0 d
113.9 e
356.1 f
56.4 g

0.0 b
30.6 c
51.1 g
111.3 a
0.0 b
29.1 c
105.4 d
364.2 f
53.0 g
115.7 a
0.0 b
27.7 c
115.4 d
123.7 e
359.0 f
56.7 g
109.3 a
0.0 b
29.4 c
104.6 d
120.3 e
360.1 f
50.0 g
  105.2 a
0.0 b
29.0 c
100.3 d
116.3 e
354.6 f
50.3 g
107.1 a
0.0 b
30.1 c
100.5 d
358.6 f
48.8 g
 
0.0 b
29.4 c
116.4 e
 
0.0 b
29.4 c

0.0 b
30.1 c
M06-2X 107.9 a
0.0 b
26.6 c
142.4 d
275.8 f
77.6 g
131.4 a
0.0 b
25.7 c
113.7 d
354.9 f
52.5 g
-627.5 a
0.0 b
-733.2 c
-430.5 d
-627.4 e
-403.9 f
-706.4 g
119.4 a
0.0 b
31.7 c
104.9 d
374.0 f
50.1 g
-434.1 a
0.0 b
-523.7 c
-429.7 d
-441.8 e
-190.6 f
-486.2 g
104.9 a
0.0 b
27.3 c
109.6 d
359.8 f
53.0 g
99.9 a
0.0 b
29.3 c
99.4 d
361.2 f
48.2 g
119.1 a
0.0 b
25.8 c
119.0 d
366.2 f
63.4 g
102.7 a
0.0 b
26.5 c
103.1 d
365.0 f
48.0 g
103.5 a
0.0 b
27.2 c
107.5 d
107.5 e
358.6 f
49.9 g
  101.0 a
0.0 b
28.1 c
97.7 d
365.7 f
46.3 g
103.8 a
0.0 b
26.2 c
106.4 d
361.4 f
48.7 g
99.5 a
0.0 b
28.1 c
97.0 d
109.9 e
361.9 f
43.3 g
  93.8 a
0.0 b
27.7 c
92.0 d
357.5 f
41.8 g
97.9 a
0.0 b
29.0 c
109.2 e
360.8 f
42.1 g
     
0.0 b
28.0 c

0.0 b
29.0 c
PBEPBE 132.4 a
0.0 b
27.8 c
156.5 d
60.9 e
281.6 f
77.9 g
153.8 a
0.0 b
27.1 c
136.6 d
136.6 e
351.4 f
66.0 g
153.8 a
0.0 b
27.1 c
136.6 d
136.6 e
351.4 f
66.0 g
141.3 a
0.0 b
31.7 c
123.8 d
138.5 e
368.9 f
64.0 g
132.3 a
0.0 b
27.9 c
132.3 d
113.7 e
353.0 f
71.5 g
120.9 a
0.0 b
28.2 c
121.1 d
113.8 e
353.1 f
60.2 g
114.7 a
0.0 b
30.2 c
109.0 d
116.2 e
355.4 f
55.6 g
135.1 a
0.0 b
26.7 c
129.9 d
121.6 e
360.0 f
70.3 g
119.1 a
0.0 b
27.9 c
114.5 d
121.0 e
359.7 f
55.0 g
118.7 a
0.0 b
28.1 c
117.8 d
112.0 e
350.3 f
56.6 g

0.0 b
30.2 c
50.2 g
116.5 a
0.0 b
28.7 c
107.8 d
360.8 f
53.1 g
121.0 a
0.0 b
27.2 c
118.7 d
353.2 f
56.7 g
113.9 a
0.0 b
29.0 c
106.8 d
115.6 e
355.5 f
49.7 g
  108.0 a
0.0 b
28.6 c
100.7 d
113.9 e
348.5 f
49.2 g
110.6 a
0.0 b
29.7 c
101.1 d
114.1 e
353.6 f
47.9 g
 
0.0 b
28.9 c
115.6 e
 
0.0 b
28.9 c

0.0 b
29.7 c
PBEPBEultrafine   153.8 a
0.0 b
27.0 c
136.6 d
351.2 f
66.0 g
    132.3 a
0.0 b
27.9 c
132.2 d
113.6 e
353.2 f
71.5 g
120.9 a
0.0 b
28.2 c
121.0 d
353.3 f
60.1 g
114.7 a
0.0 b
30.2 c
109.0 d
355.4 f
55.5 g
135.0 a
0.0 b
26.7 c
129.9 d
360.0 f
70.3 g
 
0.0 b
28.1 c

0.0 b
30.2 c
50.2 g
116.5 a
0.0 b
28.7 c
107.8 d
360.8 f
53.1 g
121.0 a
0.0 b
27.2 c
118.7 d
353.3 f
56.6 g
113.8 a
0.0 b
29.0 c
106.7 d
355.6 f
49.8 g
  108.0 a
0.0 b
28.5 c
100.6 d
348.5 f
49.2 g
110.6 a
0.0 b
29.7 c
101.1 d
353.5 f
47.9 g
     
0.0 b
28.9 c

0.0 b
29.7 c
PBE1PBE 116.8 a
0.0 b
27.7 c
150.6 d
278.6 f
79.4 g
141.4 a
0.0 b
27.6 c
128.2 d
354.2 f
60.8 g
141.4 a
0.0 b
27.6 c
128.2 d
354.2 f
60.8 g
128.9 a
0.0 b
32.8 c
116.4 d
373.3 f
59.2 g
-403.3 a
0.0 b
-498.3 c
-396.9 d
-413.6 e
-170.4 f
-455.6 g
123.5 a
0.0 b
28.5 c
129.9 d
356.4 f
71.2 g
106.3 a
0.0 b
30.6 c
107.2 d
357.9 f
54.7 g
127.0 a
0.0 b
27.0 c
127.4 d
361.9 f
70.1 g
110.4 a
0.0 b
28.2 c
111.4 d
361.5 f
54.0 g
110.6 a
0.0 b
28.9 c
115.6 d
354.0 f
56.1 g

0.0 b
30.6 c
50.5 g
108.5 a
0.0 b
29.2 c
105.9 d
362.4 f
52.6 g
113.2 a
0.0 b
27.8 c
116.1 d
357.5 f
56.3 g
106.3 a
0.0 b
29.4 c
104.9 d
357.9 f
49.3 g
  102.4 a
0.0 b
29.2 c
100.7 d
352.8 f
49.8 g
104.0 a
0.0 b
30.2 c
100.7 d
356.2 f
48.0 g
     
0.0 b
29.5 c

0.0 b
30.2 c
HSEh1PBE 117.9 a
0.0 b
27.6 c
150.2 d
279.9 f
79.1 g
-367.4 a
0.0 b
-483.1 c
-382.3 d
-370.8 e
-153.6 f
-449.9 g
143.5 a
0.0 b
27.7 c
128.6 d
357.2 f
61.0 g
130.4 a
0.0 b
32.8 c
116.3 d
375.2 f
59.2 g
-401.2 a
0.0 b
-497.7 c
-396.4 d
-411.4 e
-167.6 f
-454.9 g
113.1 a
0.0 b
28.9 c
118.1 d
358.6 f
59.3 g
-416.9 a
0.0 b
-494.1 c
-417.8 d
-407.8 e
-164.7 f
-470.0 g
128.5 a
0.0 b
27.0 c
127.1 d
364.5 f
69.9 g
112.0 a
0.0 b
28.2 c
111.2 d
364.0 f
54.0 g
112.3 a
0.0 b
28.9 c
115.7 d
356.5 f
56.2 g

0.0 b
30.7 c
50.4 g
110.1 a
0.0 b
29.2 c
105.6 d
365.0 f
52.5 g
114.6 a
0.0 b
27.8 c
116.0 d
359.7 f
56.3 g
-418.0 a
0.0 b
-496.6 c
-421.2 d
-410.0 e
-165.3 f
-476.6 g
  103.6 a
0.0 b
29.1 c
100.3 d
355.0 f
49.6 g
105.8 a
0.0 b
30.2 c
100.7 d
359.1 f
48.2 g
     
0.0 b
29.5 c

0.0 b
30.2 c
TPSSh 129.8 a
0.0 b
27.8 c
84.0 g
149.2 a
0.0 b
26.2 c
128.6 d
347.5 f
64.1 g
149.2 a
0.0 b
26.2 c
128.6 d
347.5 f
64.1 g
136.3 a
0.0 b
31.0 c
117.3 d
365.5 f
63.1 g
-385.6 a
0.0 b
-490.4 c
-387.1 d
-410.1 e
-166.0 f
-442.5 g
120.7 a
0.0 b
27.2 c
119.4 d
351.2 f
63.8 g
-401.0 a
0.0 b
-487.0 c
-408.1 d
-407.0 e
-163.9 f
-456.7 g
134.4 a
0.0 b
25.5 c
126.6 d
356.5 f
73.1 g
119.2 a
0.0 b
26.5 c
58.5 g
-397.3 a
0.0 b
-490.5 c
-411.5 e
-456.4 g

0.0 b
28.8 c
55.3 g
117.0 a
0.0 b
27.4 c
105.9 d
356.6 f
56.4 g
122.0 a
0.0 b
26.0 c
117.5 d
351.4 f
61.2 g
-401.7 a
0.0 b
-489.7 c
-411.4 d
-409.2 e
-165.0 f
-463.0 g

0.0 b
28.1 c
110.6 a
0.0 b
27.1 c
101.2 d
346.0 f
54.5 g
113.1 a
0.0 b
28.4 c
101.5 d
350.5 f
53.0 g

0.0 b
28.3 c
   
0.0 b
27.5 c

0.0 b
28.4 c
wB97X-D 125.4 a
0.0 b
26.5 c
85.8 g
148.3 a
0.0 b
28.0 c
63.4 g
-599.7 a
0.0 b
-720.1 c
-401.7 d
-601.4 e
-616.5 f
-684.6 g
134.9 a
0.0 b
32.1 c
61.5 g
-632.0 a
0.0 b
-736.1 c
-410.0 d
-644.0 e
-690.5 g
120.7 a
0.0 b
28.3 c
62.1 g
-646.7 a
0.0 b
-732.2 c
-430.7 d
-640.0 e
-704.7 g
136.3 a
0.0 b
26.4 c
72.5 g
-642.1 a
0.0 b
-735.0 c
-428.9 d
-635.4 e
-625.5 f
-705.3 g
120.5 a
0.0 b
28.1 c
59.3 g

0.0 b
30.0 c
53.9 g
-644.7 a
0.0 b
-734.9 c
-432.2 d
-636.7 e
-706.9 g
-626.5 a
0.0 b
-730.6 c
-429.1 d
-638.3 e
-689.6 g
-646.9 a
0.0 b
-735.5 c
-435.0 d
-642.0 e
-710.7 g

  c
112.1 a
0.0 b
28.3 c
52.8 g
-648.0 a
0.0 b
-734.0 c
-437.1 d
-642.2 e
-710.8 g

  c
   
0.0 b
28.7 c

0.0 b
29.5 c
B97D3 145.5 a
0.0 b
26.2 c
79.9 g
-563.2 a
0.0 b
-703.5 c
-388.0 d
-582.0 e
-588.3 f
-665.1 g
166.8 a
0.0 b
26.4 c
64.9 g
153.4 a
0.0 b
30.6 c
62.7 g
-595.4 a
0.0 b
-713.3 c
-393.7 d
-615.2 e
-596.7 f
-668.0 g
133.7 a
0.0 b
27.4 c
61.2 g
-610.1 a
0.0 b
-708.6 c
-413.9 d
-610.6 e
-681.4 g
148.0 a
0.0 b
26.0 c
71.1 g
-606.9 a
0.0 b
-711.9 c
-412.0 d
-607.2 e
-588.2 f
-682.8 g
132.5 a
0.0 b
27.3 c
58.3 g
-612.5 a
0.0 b
-709.7 c
-419.8 d
-611.9 e
-590.3 f
-686.8 g
-609.3 a
0.0 b
-711.9 c
-417.0 d
-607.7 e
-588.0 f
-685.5 g
134.0 a
0.0 b
26.0 c
58.2 g
-610.6 a
0.0 b
-710.4 c
-417.9 d
-611.7 e
-589.9 f
-686.8 g

  c
121.9 a
0.0 b
27.3 c
51.0 g
-612.4 a
0.0 b
-708.6 c
-420.9 d
-611.9 e
-687.2 g

0.0 b
28.7 c
   
0.0 b
27.7 c
 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 176.0 a
0.0 b
24.5 c
168.9 d
106.4 e
339.0 f
112.9 g
175.1 a
0.0 b
24.8 c
131.1 d
160.6 e
390.3 f
72.6 g
175.1 a
0.0 b
24.8 c
131.1 d
160.6 e
390.3 f
72.6 g
158.9 a
0.0 b
30.8 c
117.4 d
160.9 e
405.4 f
69.1 g
-455.0 a
0.0 b
-562.8 c
-460.2 d
-466.2 e
-213.7 f
-513.1 g
124.1 a
0.0 b
26.0 c
118.8 d
122.9 e
375.9 f
66.6 g
117.3 a
0.0 b
28.9 c
105.4 d
375.6 f
60.2 g
-449.6 a
0.0 b
-562.6 c
-456.0 d
-458.2 e
-207.8 f
-511.0 g
117.7 a
0.0 b
24.8 c
111.5 d
128.1 e
376.7 f
59.0 g
118.9 a
0.0 b
27.0 c
116.4 d
118.8 e
369.1 f
60.1 g

0.0 b
29.0 c
51.7 g
-693.4 a
0.0 b
-785.0 c
-707.2 d
-684.2 e
-433.8 f
-753.5 g
127.2 a
0.0 b
24.1 c
118.0 d
132.0 e
379.1 f
62.6 g
111.3 a
0.0 b
26.8 c
101.8 d
118.6 e
368.3 f
49.6 g

0.0 b
28.0 c
114.8 a
0.0 b
26.7 c
98.1 d
124.3 e
367.9 f
52.5 g
109.6 a
0.0 b
28.2 c
97.4 d
117.6 e
366.0 f
48.6 g

0.0 b
28.5 c

0.0 b
26.8 c
118.6 e

0.0 b

0.0 b
27.6 c

0.0 b
28.2 c
MP2=FULL 175.8 a
0.0 b
24.5 c
168.9 d
339.0 f
112.9 g
174.8 a
0.0 b
24.8 c
131.1 d
160.5 e
390.2 f
72.4 g
174.8 a
0.0 b
24.8 c
131.1 d
390.2 f
72.4 g
158.7 a
0.0 b
30.8 c
117.4 d
405.3 f
68.9 g
134.4 a
0.0 b
27.2 c
130.0 d
123.5 e
376.3 f
76.6 g
123.7 a
0.0 b
26.2 c
119.4 d
122.8 e
376.3 f
66.5 g
117.0 a
0.0 b
29.0 c
105.9 d
123.0 e
375.8 f
60.2 g
138.1 a
0.0 b
26.5 c
133.1 d
130.3 e
381.3 f
77.5 g
116.4 a
0.0 b
24.9 c
111.7 d
127.6 e
376.8 f
58.6 g
117.6 a
0.0 b
27.4 c
121.0 d
119.4 e
369.8 f
62.4 g

0.0 b
29.4 c
51.4 g
116.6 a
0.0 b
25.9 c
103.8 d
376.9 f
57.1 g
127.0 a
0.0 b
24.2 c
118.4 d
131.9 e
379.8 f
62.5 g
108.8 a
0.0 b
26.6 c
101.6 d
116.5 e
368.9 f
48.5 g

0.0 b
28.3 c
113.9 a
0.0 b
27.0 c
98.9 d
367.6 f
52.9 g
107.9 a
0.0 b
28.1 c
98.0 d
115.7 e
365.5 f
48.3 g

  c

NC

0.0 b

0.0 b
27.8 c

  c
MP3         127.1 a
0.0 b
27.4 c
116.8 d
121.9 e
367.6 f
68.4 g
  -466.9 a
0.0 b
-549.6 c
-483.5 d
-210.3 f
-525.0 g
     
NC
NC
NC
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
-422.8 a
0.0 b
-522.2 c
-432.5 d
-427.9 e
-182.0 f
-481.4 g
NC
NC
NC
-437.4 a
0.0 b
-519.8 c
-453.2 d
-180.5 f
-495.3 g
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
 
MP4   NC
NC
NC
NC
    145.5 a
0.0 b
27.1 c
130.9 d
376.1 f
79.9 g
      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
 
MP4=FULL   NC
NC
NC
NC
    NC
NC
NC
NC
      NC
NC
NC
      NC
NC
NC
NC
NC
  NC
NC
NC
NC
           
B2PLYP 145.9 a
0.0 b
26.2 c
154.4 d
303.0 f
90.8 g
166.3 a
0.0 b
26.0 c
128.1 d
374.3 f
66.3 g
166.3 a
0.0 b
26.0 c
128.1 d
374.3 f
66.3 g
152.7 a
0.0 b
31.4 c
115.3 d
391.8 f
63.9 g
-405.3 a
0.0 b
-520.9 c
-419.3 d
-420.9 e
-175.2 f
-473.1 g
131.9 a
0.0 b
27.5 c
118.1 d
373.2 f
64.3 g
125.6 a
0.0 b
29.7 c
105.2 d
374.4 f
58.6 g
147.0 a
0.0 b
26.6 c
128.4 d
380.2 f
74.7 g
129.1 a
0.0 b
26.8 c
111.0 d
378.3 f
58.1 g
130.0 a
0.0 b
27.8 c
115.7 d
125.7 e
370.6 f
60.1 g

0.0 b
29.7 c
52.7 g
127.2 a
0.0 b
27.7 c
103.8 d
378.8 f
56.1 g
133.6 a
0.0 b
26.2 c
116.3 d
375.4 f
60.5 g
-425.9 a
0.0 b
-522.3 c
-447.3 d
-422.6 e
-176.5 f
-498.7 g
  121.0 a
0.0 b
27.9 c
97.6 d
368.6 f
51.9 g
122.1 a
0.0 b
29.2 c
98.3 d
126.6 e
371.9 f
50.4 g
     
0.0 b
28.4 c

0.0 b
29.2 c
B2PLYP=FULL 145.8 a
0.0 b
26.2 c
154.4 d
303.0 f
90.8 g
166.2 a
0.0 b
26.0 c
128.1 d
374.3 f
66.2 g
166.2 a
0.0 b
26.0 c
128.1 d
374.3 f
66.2 g
152.6 a
0.0 b
31.4 c
115.3 d
391.8 f
63.9 g
143.1 a
0.0 b
27.6 c
129.3 d
373.4 f
75.4 g
131.8 a
0.0 b
27.6 c
118.2 d
373.3 f
64.2 g
125.5 a
0.0 b
29.8 c
105.3 d
374.5 f
58.6 g
146.7 a
0.0 b
26.7 c
128.5 d
380.2 f
74.5 g
128.8 a
0.0 b
26.8 c
111.1 d
378.3 f
58.0 g
129.7 a
0.0 b
27.9 c
117.0 d
370.9 f
60.8 g

0.0 b
29.8 c
52.6 g
126.9 a
0.0 b
27.7 c
103.8 d
378.8 f
56.1 g
133.6 a
0.0 b
26.2 c
116.4 d
375.6 f
60.5 g
123.9 a
0.0 b
28.2 c
103.2 d
374.2 f
51.6 g
  120.8 a
0.0 b
28.0 c
97.9 d
368.6 f
52.0 g
121.7 a
0.0 b
29.2 c
98.5 d
371.8 f
50.3 g
     
  c

0.0 b
29.2 c
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
132.1 a
0.0 b
27.9 c
123.5 d
126.0 e
375.2 f
74.4 g
    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
134.4 a
0.0 b
27.9 c
124.9 d
127.0 e
376.1 f
75.4 g
    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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   167.2 a
0.0 b
23.2 c
114.7 d
154.6 e
372.1 f
63.2 g
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
138.6 a
0.0 b
26.4 c
122.5 d
127.9 e
372.0 f
74.7 g
128.4 a
0.0 b
25.1 c
112.1 d
372.1 f
65.3 g
121.9 a
0.0 b
27.8 c
100.2 d
371.8 f
59.8 g
144.0 a
0.0 b
25.9 c
127.4 d
377.1 f
77.5 g
124.4 a
0.0 b
24.1 c
107.8 d
373.0 f
60.6 g
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
 
QCISD(T)         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
 
QCISD(T)=FULL         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
NC
NC
NC
NC
NC
NC
NC
NC
NC
130.8 a
0.0 b
26.6 c
117.6 d
123.7 e
368.1 f
71.2 g
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
 
CCSD         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
           
CCSD=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
           
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
NC
NC
NC
NC
NC

NC
  NC
NC
NC
       
NC
 
CCSD(T)=FULL         NC
NC
NC
         
NC
NC
NC
NC
NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ 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 129.5 a
0.0 b
33.5 c
88.6 d
158.3 e
383.7 f
55.8 g
145.6 a
0.0 b
27.8 c
124.1 d
134.3 e
376.7 f
87.3 g
127.2 a
0.0 b
32.7 c
83.3 d
157.2 e
383.2 f
48.0 g
145.7 a
0.0 b
27.7 c
115.4 d
139.4 e
384.2 f
76.4 g
131.2 a
0.0 b
35.2 c
83.7 d
166.4 e
393.3 f
45.1 g
131.1 a
0.0 b
35.2 c
84.0 d
166.3 e
393.3 f
45.2 g
    -550.4 a
0.0 b
-655.9 c
-345.4 d
-542.5 e
-534.4 f
-626.0 g
density functional BLYP                
0.0 b
28.7 c
B1B95
0.0 b
34.2 c
124.3 e

0.0 b
29.2 c
100.4 e
           
0.0 b
29.0 c
B3LYP 133.7 a
0.0 b
34.7 c
103.1 d
137.9 e
356.6 f
60.3 g
136.5 a
0.0 b
29.8 c
121.5 d
121.4 e
351.1 f
75.3 g
132.9 a
0.0 b
31.6 c
97.6 d
137.5 e
358.3 f
53.4 g
136.9 a
0.0 b
27.8 c
113.9 d
125.3 e
358.7 f
66.8 g
136.3 a
0.0 b
36.7 c
102.6 d
147.0 e
368.1 f
51.8 g
136.6 a
0.0 b
36.7 c
103.1 d
147.0 e
368.5 f
52.1 g
    -625.4 a
0.0 b
-721.1 c
-429.9 d
-620.9 e
-605.0 f
-700.4 g
B3LYPultrafine                
0.0 b
29.3 c
B3PW91                
0.0 b
29.6 c
mPW1PW91                
0.0 b
29.7 c
M06-2X                
0.0 b
28.2 c
PBEPBE                 -625.6 a
0.0 b
-708.6 c
-420.2 d
-622.3 e
-688.9 g
PBEPBEultrafine                
0.0 b
29.3 c
PBE1PBE                
0.0 b
29.8 c
HSEh1PBE                
0.0 b
29.8 c
TPSSh                
0.0 b
27.9 c
wB97X-D 122.7 a
0.0 b
33.5 c
62.8 g
125.5 a
0.0 b
28.5 c
78.7 g
122.1 a
0.0 b
31.3 c
55.4 g
126.1 a
0.0 b
27.4 c
69.0 g
125.8 a
0.0 b
35.3 c
55.1 g
126.1 a
0.0 b
35.2 c
55.4 g
   
0.0 b
29.1 c
B97D3                
0.0 b
28.2 c
Moller Plesset perturbation MP2 146.0 a
0.0 b
31.2 c
106.1 d
148.7 e
380.9 f
69.2 g
131.9 a
0.0 b
28.3 c
127.9 d
118.3 e
360.6 f
83.0 g
140.3 a
0.0 b
29.3 c
99.6 d
145.2 e
380.1 f
61.0 g
128.5 a
0.0 b
27.4 c
118.3 d
120.3 e
366.8 f
72.0 g
148.5 a
0.0 b
31.7 c
102.0 d
156.5 e
390.1 f
59.3 g
148.8 a
0.0 b
31.9 c
102.3 d
156.4 e
390.3 f
59.5 g
    -708.0 a
0.0 b
-789.9 c
-494.7 d
-699.3 e
-768.4 g
MP2=FULL                
0.0 b
27.5 c
MP3=FULL                
NC
MP4                
NC
B2PLYP                
0.0 b
28.6 c
B2PLYP=FULL                
0.0 b
28.6 c
Configuration interaction CID                
NC
CISD                
NC
Quadratic configuration interaction QCISD                
NC
QCISD(T)                
NC
Coupled Cluster CCD                
NC
CCSD                
NC
CCSD=FULL                
NC

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 b
29.8 c
120.0 e

0.0 b
25.1 c
133.4 e

0.0 b
27.4 c
119.6 e

0.0 b
116.4 e

0.0 b
27.4 c
119.6 e
MP2FC// B3LYP/6-31G*
0.0 b
118.3 e

0.0 b
23.7 c
131.3 e

0.0 b
26.2 c
117.8 e

0.0 b
26.2 c
124.2 e

0.0 b
26.2 c
117.8 e
MP2FC// MP2FC/6-31G*
0.0 b
-192.7 c
-103.7 e

0.0 b
-197.9 c
-90.1 e

0.0 b
-195.3 c
-104.1 e

0.0 b
-195.2 c
-97.3 e

0.0 b
-195.3 c
-104.1 e
MP4// HF/6-31G*
0.0 b
30.2 c
125.9 e

0.0 b
24.8 c
137.7 e

0.0 b
27.7 c
125.7 e
 
0.0 b
27.7 c
125.7 e
MP4// B3LYP/6-31G*  
0.0 b
24.0 c
137.0 e

0.0 b
26.6 c
123.7 e
 
0.0 b
26.6 c
123.7 e
MP4// MP2/6-31G*
0.0 b
-192.9 c
-97.8 e
 
0.0 b
-194.9 c
-98.1 e
 
0.0 b
-194.9 c
-98.1 e
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
24.3 c
136.3 e

0.0 b
124.5 e
 
0.0 b
124.5 e
CCSD(T)// HF/6-31G*  
0.0 b
24.6 c
137.4 e

0.0 b
124.5 e
 
0.0 b
124.5 e
CCSD// B3LYP/6-31G*
0.0 b
123.1 e

0.0 b
22.9 c
133.8 e
     
CCSD(T)// B3LYP/6-31G*
0.0 b
122.8 e

0.0 b
23.2 c
134.7 e
     
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
122.5 e
 
0.0 b
122.5 e
CCSD// MP2FC/6-31G*
0.0 b
-193.4 c
-99.2 e

0.0 b
-198.6 c

0.0 b
-195.7 c

0.0 b
-195.9 c
-94.2 e

0.0 b
-195.7 c
CCSD(T)// MP2FC/6-31G*
0.0 b
-193.1 c
-99.3 e

0.0 b
-198.4 c

0.0 b
-195.6 c

0.0 b
-195.6 c
-93.8 e

0.0 b
-195.6 c
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.