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

Isomers of CH3NO

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CHONH2 75127 formamide   sketch of formamide
b CH2NOH 75172 formaldoxime   sketch of formaldoxime
c CH3NO 865407 nitrosomethane   sketch of nitrosomethane
d CNOH3 6827265 1,2-oxaziridine   sketch of 1,2-oxaziridine
e HOCHNH 9000777 hydroxymethylimine   sketch of hydroxymethylimine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
207.7 b
253.7 c
298.8 d
52.9 e
G2MP2 0.0 a
208.9 b
255.6 c
296.2 d
52.6 e
G2 0.0 a
209.8 b
255.6 c
297.4 d
53.0 e
G3 0.0 a
209.3 b
258.7 c
301.2 d
52.6 e
G3B3 0.0 a
207.8 b
256.3 c
298.4 d
51.2 e
G4
NC
NC
NC
NC
CBS-Q 0.0 a
210.0 b
258.8 c
299.3 d
53.4 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 0.0 a
102.4 b
98.3 c
123.8 d
34.5 e
0.0 a
223.5 b
308.0 c
347.2 d
72.3 e
0.0 a
223.5 b
308.0 c
347.2 d
72.3 e
0.0 a
237.0 b
293.7 c
380.1 d
75.8 e
0.0 a
234.5 b
261.3 c
318.6 d
62.9 e
0.0 a
234.2 b
273.3 c
325.4 d
56.3 e
0.0 a
235.4 b
278.4 c
333.0 d
56.2 e
0.0 a
239.6 b
266.4 c
326.7 d
67.7 e
0.0 a
234.0 b
275.5 c
330.5 d
56.1 e
0.0 a
234.9 b
270.4 c
322.5 d
55.6 e
0.0 a
234.2 b
277.7 c
331.9 d
56.4 e
0.0 a
229.5 b
266.1 c
324.7 d
54.4 e
0.0 a
235.2 b
276.6 c
328.1 d
54.7 e
0.0 a
236.7 b
278.6 c
330.0 d
54.4 e
0.0 a
231.9 b
271.5 c
327.8 d
52.3 e
0.0 a
236.2 b
277.9 c
328.9 d
54.0 e
0.0 a
236.9 b
278.8 c
330.3 d
54.1 e
density functional LSDA 0.0 a
117.8 b
121.0 c
134.4 d
40.8 e
0.0 a
231.7 b
302.6 c
329.2 d
81.2 e
0.0 a
231.7 b
302.6 c
329.2 d
81.2 e
0.0 a
236.6 b
292.5 c
348.2 d
84.4 e
0.0 a
215.5 b
259.4 c
285.0 d
60.5 e
0.0 a
215.4 b
269.0 c
290.3 d
54.8 e
0.0 a
216.4 b
275.0 c
299.3 d
55.6 e
0.0 a
227.4 b
272.1 c
304.4 d
67.3 e
0.0 a
221.6 b
280.7 c
307.8 d
56.3 e
0.0 a
215.7 b
270.0 c
287.1 d
54.0 e
0.0 a
222.8 b
284.0 c
310.9 d
57.6 e
0.0 a
213.1 b
266.1 c
293.5 d
54.1 e
0.0 a
218.2 b
280.4 c
299.7 d
53.4 e
  0.0 a
213.9 b
274.7 c
295.2 d
51.6 e
0.0 a
217.9 b
281.2 c
299.0 d
52.3 e
 
SVWN   0.0 a
231.7 b
302.6 c
329.2 d
81.2 e
    0.0 a
215.5 b
259.4 c
285.0 d
60.5 e
0.0 a
215.4 b
269.0 c
290.3 d
54.8 e
0.0 a
216.4 b
275.0 c
299.3 d
55.6 e
0.0 a
227.4 b
272.1 c
304.4 d
67.3 e
0.0 a
221.6 b
280.7 c
307.8 d
56.3 e
0.0 a
215.7 b
270.0 c
287.1 d
54.0 e
  0.0 a
213.1 b
266.1 c
293.5 d
54.1 e
0.0 a
218.2 b
280.4 c
299.7 d
53.4 e
  0.0 a
213.9 b
274.7 c
295.2 d
51.6 e
0.0 a
217.9 b
281.2 c
299.0 d
52.3 e
 
BLYP 0.0 a
89.6 b
79.7 c
117.8 d
31.0 e
0.0 a
199.4 b
257.9 c
300.4 d
76.5 e
0.0 a
199.4 b
257.9 c
300.4 d
76.5 e
0.0 a
207.2 b
254.4 c
323.5 d
80.1 e
0.0 a
197.8 b
230.0 c
280.2 d
59.6 e
0.0 a
198.8 b
240.5 c
286.5 d
55.2 e
0.0 a
200.0 b
248.9 c
296.9 d
55.8 e
0.0 a
208.2 b
242.6 c
299.4 d
66.2 e
0.0 a
203.0 b
250.4 c
302.5 d
56.4 e
0.0 a
200.5 b
243.3 c
286.1 d
54.6 e
0.0 a
204.6 b
256.2 c
306.4 d
57.6 e
0.0 a
196.7 b
238.2 c
290.5 d
54.8 e
0.0 a
202.6 b
254.0 c
298.8 d
54.6 e
  0.0 a
198.2 b
249.8 c
293.9 d
0.0 a
202.4 b
256.0 c
298.8 d
 
B1B95 0.0 a
104.8 b
97.4 c
118.9 d
35.5 e
0.0 a
218.4 b
285.7 c
314.1 d
78.1 e
0.0 a
218.4 b
285.7 c
314.1 d
78.1 e
0.0 a
227.0 b
277.6 c
339.1 d
81.3 e
0.0 a
214.7 b
247.9 c
280.1 d
60.2 e
0.0 a
214.7 b
247.9 c
280.1 d
60.2 e
0.0 a
215.9 b
264.6 c
294.7 d
54.7 e
0.0 a
223.7 b
257.1 c
294.2 d
65.9 e
0.0 a
218.2 b
265.8 c
297.9 d
54.9 e
0.0 a
215.1 b
258.5 c
282.9 d
53.1 e
0.0 a
219.3 b
269.3 c
301.5 d
56.3 e
0.0 a
212.4 b
254.8 c
288.2 d
53.5 e
0.0 a
216.6 b
266.7 c
291.6 d
52.8 e
  0.0 a
213.5 b
262.9 c
290.6 d
50.8 e
0.0 a
217.1 b
268.4 c
291.9 d
52.0 e
 
B3LYP 0.0 a
97.5 b
90.3 c
121.1 d
33.6 e
0.0 a
210.8 b
276.6 c
315.9 d
77.6 e
0.0 a
210.8 b
276.6 c
315.9 d
77.6 e
0.0 a
219.5 b
269.9 c
340.0 d
80.7 e
0.0 a
209.9 b
243.4 c
290.3 d
61.1 e
0.0 a
209.7 b
253.4 c
295.9 d
55.2 e
0.0 a
211.2 b
261.2 c
305.8 d
55.8 e
0.0 a
218.8 b
254.2 c
306.7 d
66.6 e
0.0 a
213.4 b
262.5 c
310.2 d
56.2 e
0.0 a
210.9 b
254.9 c
294.8 d
54.4 e
0.0 a
215.1 b
267.5 c
314.0 d
57.4 e
0.0 a
207.1 b
250.3 c
298.8 d
54.9 e
0.0 a
213.2 b
265.3 c
306.5 d
54.4 e
0.0 a
214.6 b
267.6 c
308.3 d
54.0 e
0.0 a
209.0 b
260.8 c
302.7 d
52.1 e
0.0 a
213.5 b
267.2 c
306.8 d
53.3 e
0.0 a
214.3 b
267.8 c
308.2 d
53.5 e
B3LYPultrafine  
NC
NC
NC
    0.0 a
209.8 b
243.4 c
290.3 d
61.0 e

NC
NC
NC

NC
NC
NC

NC
NC
NC
   
NC
NC
NC
NC
0.0 a
207.1 b
250.3 c
298.9 d
54.9 e
0.0 a
213.3 b
265.3 c
306.5 d
54.4 e
  0.0 a
209.0 b
260.8 c
302.8 d
52.1 e
0.0 a
213.6 b
267.2 c
306.8 d
53.3 e
 
B3PW91 0.0 a
103.4 b
93.8 c
121.6 d
36.1 e
0.0 a
218.1 b
284.2 c
316.7 d
79.5 e
0.0 a
218.1 b
284.2 c
316.7 d
79.5 e
0.0 a
225.9 b
275.5 c
340.2 d
82.7 e
0.0 a
213.8 b
246.8 c
285.0 d
61.9 e
0.0 a
213.7 b
257.2 c
290.8 d
56.0 e
0.0 a
214.8 b
263.4 c
299.0 d
56.4 e
0.0 a
223.3 b
257.0 c
299.5 d
67.6 e
0.0 a
217.7 b
265.6 c
303.1 d
56.6 e
0.0 a
214.1 b
257.5 c
287.9 d
54.7 e
0.0 a
218.4 b
268.6 c
305.9 d
57.8 e
0.0 a
211.2 b
253.2 c
292.3 d
55.2 e
0.0 a
216.1 b
266.5 c
297.4 d
54.4 e
  0.0 a
212.2 b
261.3 c
294.3 d
0.0 a
216.4 b
267.9 c
297.4 d
 
mPW1PW91 0.0 a
104.4 b
95.5 c
120.5 d
36.0 e
0.0 a
220.0 b
287.8 c
318.0 d
79.2 e
0.0 a
220.3 b
288.3 c
318.2 d
79.3 e
0.0 a
228.4 b
278.5 c
342.2 d
82.6 e
0.0 a
215.8 b
248.6 c
285.0 d
61.8 e
0.0 a
215.7 b
259.3 c
291.1 d
55.8 e
0.0 a
217.0 b
265.5 c
299.6 d
56.4 e
0.0 a
225.2 b
258.3 c
299.1 d
67.7 e
0.0 a
219.6 b
267.2 c
302.8 d
56.5 e
0.0 a
216.0 b
259.2 c
287.8 d
54.4 e
0.0 a
220.2 b
270.1 c
305.8 d
57.7 e
0.0 a
213.3 b
255.2 c
292.6 d
55.1 e
0.0 a
218.0 b
268.0 c
297.2 d
54.3 e
  0.0 a
214.3 b
263.0 c
294.6 d
52.5 e
0.0 a
218.4 b
269.6 c
297.4 d
53.4 e
 
M06-2X 0.0 a
102.4 b
97.5 c
115.2 d
33.4 e
0.0 a
216.0 b
290.4 c
313.2 d
72.0 e
0.0 a
2699.8 b
2774.2 c
2797.0 d
53.6 e
0.0 a
223.8 b
280.8 c
341.7 d
75.1 e
0.0 a
209.7 b
246.6 c
277.5 d
53.6 e
0.0 a
209.1 b
256.4 c
283.1 d
47.5 e
0.0 a
210.6 b
262.7 c
292.1 d
48.4 e
0.0 a
219.7 b
257.5 c
291.4 d
59.8 e
0.0 a
213.9 b
265.9 c
294.9 d
48.6 e
0.0 a
210.9 b
257.8 c
281.0 d
46.9 e
0.0 a
214.6 b
269.1 c
298.1 d
49.5 e
0.0 a
206.5 b
254.2 c
285.0 d
45.9 e
0.0 a
214.4 b
268.7 c
291.0 d
46.7 e
  0.0 a
208.8 b
262.4 c
288.9 d
44.4 e
0.0 a
214.9 b
269.9 c
291.5 d
45.8 e
 
PBEPBE 0.0 a
99.0 b
88.5 c
119.9 d
33.7 e
0.0 a
210.1 b
269.0 c
302.0 d
78.7 e
0.0 a
210.1 b
269.0 c
302.0 d
78.7 e
0.0 a
217.8 b
263.0 c
326.1 d
82.8 e
0.0 a
205.4 b
235.8 c
275.3 d
61.7 e
0.0 a
205.1 b
245.7 c
280.7 d
55.8 e
0.0 a
206.3 b
252.6 c
290.2 d
56.6 e
0.0 a
215.1 b
246.4 c
291.5 d
67.4 e
0.0 a
209.7 b
254.9 c
294.9 d
56.8 e
0.0 a
205.5 b
246.7 c
277.6 d
54.5 e
0.0 a
210.9 b
259.7 c
298.7 d
58.2 e
0.0 a
203.4 b
242.9 c
283.9 d
55.4 e
0.0 a
207.7 b
256.8 c
288.8 d
54.6 e
  0.0 a
203.7 b
251.7 c
285.3 d
52.7 e
0.0 a
207.7 b
258.7 c
288.7 d
53.4 e
 
PBEPBEultrafine  
NC
NC
NC
    0.0 a
205.3 b
235.8 c
275.3 d
61.6 e

NC
NC
NC

NC
NC
NC

NC
NC
NC
   
NC
NC
NC
NC
0.0 a
203.4 b
243.0 c
284.0 d
55.4 e
0.0 a
207.7 b
256.8 c
288.7 d
54.5 e
  0.0 a
203.7 b
251.7 c
285.3 d
52.7 e
0.0 a
207.7 b
258.6 c
288.7 d
53.4 e
 
PBE1PBE 0.0 a
105.0 b
96.1 c
119.8 d
35.9 e
0.0 a
220.4 b
287.5 c
316.7 d
79.2 e
0.0 a
220.4 b
287.5 c
316.7 d
79.2 e
0.0 a
228.9 b
278.2 c
342.0 d
82.7 e
0.0 a
215.9 b
248.0 c
283.4 d
61.8 e
0.0 a
215.9 b
248.0 c
283.4 d
61.8 e
0.0 a
217.0 b
264.9 c
298.1 d
56.3 e
0.0 a
225.1 b
257.4 c
297.3 d
67.6 e
0.0 a
219.5 b
266.4 c
301.1 d
56.3 e
0.0 a
215.9 b
258.4 c
285.7 d
54.2 e
0.0 a
220.3 b
269.9 c
304.5 d
57.6 e
0.0 a
213.5 b
254.9 c
291.3 d
55.0 e
0.0 a
217.8 b
267.5 c
295.2 d
54.0 e
  0.0 a
214.2 b
262.3 c
292.9 d
52.2 e
0.0 a
218.2 b
269.2 c
295.5 d
53.1 e
 
HSEh1PBE 0.0 a
104.4 b
95.5 c
120.3 d
35.5 e
0.0 a
220.8 b
287.8 c
319.0 d
79.5 e
0.0 a
220.8 b
287.8 c
319.0 d
79.5 e
0.0 a
228.5 b
278.0 c
343.0 d
82.6 e
0.0 a
215.7 b
247.8 c
284.9 d
61.8 e
0.0 a
215.7 b
258.5 c
291.0 d
55.8 e

NC
NC
NC
0.0 a
224.8 b
257.4 c
299.2 d
67.5 e
0.0 a
219.3 b
266.3 c
302.9 d
56.4 e
0.0 a
216.0 b
258.5 c
287.8 d
54.6 e
0.0 a
220.4 b
270.0 c
306.5 d
57.8 e
0.0 a
213.2 b
254.5 c
292.9 d
55.2 e
0.0 a
218.0 b
267.6 c
297.4 d
54.4 e
  0.0 a
214.0 b
262.3 c
294.7 d
52.4 e
0.0 a
218.4 b
269.2 c
297.6 d
53.5 e
 
TPSSh  
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
203.7 b
231.9 c
265.1 d
74.2 e

NC
NC
NC
NC
0.0 a
205.0 b
248.4 c
279.1 d
71.3 e

NC
NC
NC
NC
  0.0 a
54.7 e

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
206.4 b
251.2 c
276.9 d
66.8 e
 
NC
NC
NC
NC

NC
NC
NC
NC
 
wB97X-D
NC
NC
NC

NC
NC
NC
0.0 a
223.1 b
288.0 c
325.6 d
82.3 e

NC
NC
NC
0.0 a
216.7 b
248.8 c
288.6 d
62.7 e

NC
NC
NC
0.0 a
217.8 b
265.4 c
303.0 d
56.9 e

NC
NC
NC
0.0 a
220.2 b
266.9 c
306.3 d
57.5 e

NC
NC
NC
0.0 a
223.4 b
275.6 c
308.2 d
56.8 e
0.0 a
223.0 b
263.9 c
304.2 d
56.9 e
0.0 a
219.3 b
267.1 c
300.7 d
55.4 e

NC
NC
NC

NC
NC
NC
0.0 a
219.8 b
268.4 c
301.1 d
54.6 e

NC
NC
NC
B97D3   0.0 a
77.7 e
    0.0 a
61.9 e
      0.0 a
56.3 e
            0.0 a
53.5 e
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 0.0 a
103.6 b
42.7 c
140.7 d
40.3 e
0.0 a
209.4 b
252.0 c
314.7 d
74.8 e
0.0 a
209.4 b
252.0 c
314.7 d
74.8 e
0.0 a
216.1 b
256.1 c
339.0 d
76.2 e
0.0 a
217.9 b
248.9 c
291.1 d
72.5 e
0.0 a
217.7 b
256.9 c
294.8 d
53.6 e
0.0 a
217.9 b
265.6 c
303.6 d
54.1 e
0.0 a
227.5 b
252.8 c
303.5 d
81.0 e
0.0 a
218.5 b
260.6 c
303.8 d
49.4 e
0.0 a
223.7 b
264.1 c
294.1 d
53.2 e
0.0 a
217.7 b
264.5 c
306.3 d
51.2 e
0.0 a
214.7 b
251.2 c
298.1 d
49.9 e
0.0 a
220.9 b
271.5 c
297.9 d
49.9 e
0.0 a
223.4 b
276.7 c
301.3 d
50.1 e
0.0 a
217.5 b
265.8 c
299.6 d
49.3 e
0.0 a
221.5 b
274.2 c
298.3 d
49.7 e

NC
NC
NC
NC
MP2=FULL 0.0 a
103.6 b
42.6 c
140.7 d
40.3 e
0.0 a
209.5 b
252.2 c
314.9 d
74.8 e
0.0 a
209.5 b
252.2 c
314.9 d
74.8 e
0.0 a
216.1 b
256.2 c
339.0 d
76.2 e
0.0 a
218.8 b
250.1 c
292.0 d
58.9 e
0.0 a
219.0 b
258.4 c
296.0 d
54.3 e
0.0 a
219.0 b
266.7 c
304.6 d
54.7 e
0.0 a
228.5 b
254.0 c
304.5 d
66.3 e
0.0 a
219.6 b
261.9 c
304.7 d
49.9 e
0.0 a
227.0 b
266.3 c
295.9 d
54.7 e
0.0 a
218.1 b
265.1 c
306.8 d
51.5 e
0.0 a
215.3 b
251.9 c
298.7 d
50.3 e
0.0 a
223.3 b
274.1 c
299.8 d
50.7 e
0.0 a
225.4 b
279.4 c
303.4 d
50.8 e
0.0 a
218.5 b
266.6 c
300.0 d
49.6 e
0.0 a
224.0 b
275.8 c
299.9 d
50.7 e
0.0 a
225.1 b
303.2 d
50.5 e
MP3         0.0 a
203.2 b
243.5 c
282.9 d
50.2 e
  0.0 a
169.4 b
223.8 c
260.9 d
11.6 e
     
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
       
MP3=FULL  
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
206.5 b
247.0 c
286.2 d
52.9 e

NC
NC
NC
0.0 a
207.2 b
261.5 c
298.6 d
48.9 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
 
MP4   0.0 a
197.0 b
242.7 c
301.0 d
72.8 e
    0.0 a
206.5 b
231.7 c
284.2 d
57.0 e
      0.0 a
207.3 b
241.4 c
295.0 d
49.1 e
  0.0 a
205.3 b
244.5 c
296.1 d
50.8 e
0.0 a
204.0 b
233.4 c
290.3 d
49.7 e
0.0 a
210.0 b
252.4 c
290.1 d
48.9 e
  0.0 a
204.9 b
246.7 c
289.9 d
48.4 e
0.0 a
210.9 b
255.5 c
290.0 d
49.6 e
 
MP4=FULL   0.0 a
197.2 b
243.0 c
301.2 d
72.9 e
    0.0 a
207.7 b
233.2 c
285.4 d
57.5 e
      0.0 a
208.5 b
242.9 c
296.1 d
49.6 e
    0.0 a
204.7 b
234.1 c
291.0 d
50.0 e
0.0 a
213.6 b
256.3 c
293.2 d
50.8 e
  0.0 a
207.4 b
248.4 c
291.1 d
49.9 e
0.0 a
214.2 b
258.0 c
292.6 d
51.3 e
 
B2PLYP 0.0 a
100.9 b
73.8 c
128.8 d
43.3 e
0.0 a
212.0 b
269.4 c
316.8 d
86.6 e
0.0 a
212.0 b
269.4 c
316.8 d
86.6 e
0.0 a
220.2 b
265.7 c
341.5 d
93.1 e
0.0 a
214.0 b
244.7 c
292.3 d
74.0 e
0.0 a
214.2 b
254.6 c
297.8 d
68.3 e
0.0 a
215.0 b
262.6 c
307.1 d
71.6 e
0.0 a
223.7 b
253.6 c
307.8 d
82.1 e
0.0 a
217.2 b
262.1 c
310.3 d
68.5 e
0.0 a
216.1 b
256.9 c
296.0 d
66.6 e
0.0 a
217.8 b
266.6 c
313.5 d
71.8 e
0.0 a
210.7 b
249.8 c
300.0 d
64.5 e
0.0 a
216.6 b
266.3 c
304.7 d
66.1 e
  0.0 a
212.7 b
261.5 c
302.9 d
65.2 e
0.0 a
216.9 b
268.4 c
304.9 d
66.3 e
 
B2PLYP=FULL 0.0 a
100.9 b
73.8 c
128.8 d
43.3 e
0.0 a
212.1 b
269.5 c
316.8 d
86.6 e
0.0 a
212.1 b
269.5 c
316.8 d
86.6 e
0.0 a
220.3 b
265.8 c
341.5 d
93.2 e
0.0 a
214.4 b
245.2 c
292.7 d
74.2 e
0.0 a
214.5 b
255.0 c
298.0 d
68.4 e
0.0 a
215.3 b
262.9 c
307.4 d
71.7 e
0.0 a
223.9 b
253.9 c
308.0 d
82.1 e
0.0 a
217.4 b
262.4 c
310.5 d
68.6 e
0.0 a
217.2 b
257.7 c
296.6 d
67.1 e
0.0 a
217.9 b
266.9 c
313.6 d
71.9 e
0.0 a
210.9 b
250.0 c
300.3 d
64.6 e
0.0 a
217.3 b
267.0 c
305.3 d
66.4 e
  0.0 a
213.0 b
261.7 c
303.0 d
65.3 e
0.0 a
217.5 b
268.9 c
305.4 d
66.6 e
 
B2PLYP=FULLultrafine
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
221.2 b
254.5 c
302.8 d

NC
NC
NC

NC
NC
NC

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   0.0 a
198.4 b
268.5 c
312.5 d
66.6 e
0.0 a
198.4 b
268.5 c
312.5 d
66.6 e
0.0 a
209.8 b
265.6 c
343.1 d
68.9 e
0.0 a
216.1 b
250.6 c
294.2 d
56.4 e
    0.0 a
224.2 b
253.2 c
303.9 d
63.1 e
                 
CISD   0.0 a
200.5 b
268.7 c
313.2 d
68.4 e
0.0 a
200.5 b
268.7 c
313.2 d
68.4 e
0.0 a
211.4 b
265.2 c
343.3 d
70.7 e
0.0 a
216.8 b
249.8 c
294.8 d
57.3 e
    0.0 a
225.0 b
252.3 c
304.7 d
64.0 e
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   0.0 a
188.0 b
250.6 c
300.2 d
66.4 e
0.0 a
188.0 b
250.6 c
300.2 d
66.4 e
0.0 a
198.4 b
251.8 c
330.0 d
68.7 e
0.0 a
204.6 b
237.8 c
286.6 d
54.0 e
0.0 a
204.7 b
245.5 c
290.1 d
49.8 e
0.0 a
205.3 b
252.8 c
298.5 d
50.4 e
0.0 a
213.5 b
239.2 c
297.0 d
61.3 e
0.0 a
205.7 b
246.3 c
297.3 d
46.9 e
0.0 a
211.6 b
250.9 c
291.0 d
49.7 e
0.0 a
204.0 b
249.0 c
298.7 d
48.3 e
0.0 a
201.9 b
237.8 c
292.2 d
47.4 e
0.0 a
210.5 b
257.8 c
295.5 d
47.3 e
  0.0 a
205.4 b
250.6 c
295.4 d
47.2 e
0.0 a
211.6 b
260.5 c
296.0 d
47.8 e
 
QCISD(T)         0.0 a
199.2 b
231.0 c
280.5 d
52.4 e
   
NC
NC
NC
    0.0 a
199.1 b
243.9 c
293.4 d
46.6 e
0.0 a
197.3 b
232.1 c
286.9 d
45.6 e
0.0 a
204.9 b
252.5 c
289.1 d
45.3 e
  0.0 a
200.2 b
245.4 c
289.0 d
45.0 e
0.0 a
206.2 b
255.6 c
289.9 d
46.1 e
 
QCISD(T)=FULL        
NC
NC
NC
 
NC
NC
NC
       
NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC
 
Coupled Cluster CCD   0.0 a
183.4 b
250.7 c
298.0 d
62.2 e
0.0 a
183.4 b
250.7 c
298.0 d
62.2 e
0.0 a
194.6 b
252.1 c
328.7 d
64.1 e
0.0 a
202.0 b
238.4 c
283.0 d
51.1 e
0.0 a
202.0 b
245.7 c
286.6 d
46.7 e
0.0 a
203.4 b
253.6 c
295.7 d
47.5 e
0.0 a
210.6 b
240.0 c
293.2 d
58.3 e
0.0 a
202.8 b
246.7 c
293.6 d
43.9 e
0.0 a
209.6 b
251.9 c
288.6 d
47.2 e
0.0 a
201.7 b
249.4 c
295.8 d
45.4 e
0.0 a
198.7 b
237.6 c
288.4 d
44.2 e
0.0 a
208.9 b
259.3 c
293.4 d
45.0 e
  0.0 a
203.7 b
251.4 c
293.9 d
44.4 e
0.0 a
211.0 b
262.4 c
295.0 d
46.0 e
 
CCSD         0.0 a
202.7 b
237.0 c
284.4 d
52.2 e
        0.0 a
210.0 b
250.3 c
289.4 d
0.0 a
202.4 b
248.2 c
296.9 d
46.7 e
0.0 a
200.1 b
236.8 c
290.0 d
45.7 e
0.0 a
209.1 b
257.4 c
294.0 d
45.9 e
  0.0 a
204.0 b
249.6 c
293.9 d
45.7 e
0.0 a
210.5 b
260.0 c
294.8 d
46.5 e
 
CCSD=FULL         0.0 a
203.9 b
238.6 c
285.5 d
52.8 e
        0.0 a
215.9 b
254.8 c
293.4 d
0.0 a
203.2 b
249.4 c
297.6 d
47.0 e
0.0 a
200.8 b
237.5 c
290.8 d
46.1 e
0.0 a
212.5 b
261.0 c
296.9 d
47.6 e
  0.0 a
204.9 b
250.5 c
294.2 d
45.9 e
0.0 a
213.4 b
261.9 c
296.8 d
47.8 e
 
CCSD(T)         0.0 a
198.6 b
230.3 c
279.8 d
51.9 e

NC
NC
NC
 
NC
NC
NC
    0.0 a
198.6 b
243.3 c
292.8 d
46.1 e
0.0 a
196.7 b
231.4 c
286.2 d
45.1 e
0.0 a
204.4 b
252.1 c
288.6 d
44.8 e

NC
NC
0.0 a
199.7 b
244.7 c
288.5 d
44.6 e

NC
NC
NC
NC
 
CCSD(T)=FULL         0.0 a
199.8 b
231.9 c
281.0 d
52.4 e
          0.0 a
199.2 b
244.4 c
293.5 d
46.4 e
0.0 a
197.4 b
232.2 c
286.9 d
45.5 e
0.0 a
208.3 b
292.0 d
46.9 e

NC
NC
0.0 a
201.3 b
246.2 c
289.5 d
45.5 e
0.0 a
209.1 b
292.0 d
47.3 e
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
218.4 b
277.7 c
357.0 d
71.5 e
0.0 a
226.9 b
260.8 c
305.1 d
58.8 e
0.0 a
220.3 b
278.1 c
354.6 d
72.3 e
0.0 a
227.8 b
260.7 c
312.2 d
58.2 e
0.0 a
224.4 b
283.6 c
365.6 d
72.0 e
0.0 a
224.7 b
283.8 c
365.4 d
72.1 e
density functional B3LYP 0.0 a
202.5 b
260.1 c
314.2 d
73.9 e
0.0 a
202.8 b
247.8 c
277.0 d
55.5 e
0.0 a
202.6 b
257.6 c
316.2 d
76.2 e
0.0 a
203.7 b
245.3 c
285.5 d
57.1 e
0.0 a
210.1 b
267.2 c
327.8 d
76.2 e
0.0 a
210.4 b
267.3 c
327.8 d
76.5 e
wB97X-D
-87060.7 b
-87009.4 c
-86952.9 d

-87203.5 b
-87164.6 c
-87140.5 d

-87079.5 b
-87029.9 c
-86971.2 d

-87226.8 b
-87190.2 c
-87156.0 d

NC
NC
NC

NC
NC
NC
Moller Plesset perturbation MP2 0.0 a
199.3 b
243.0 c
315.6 d
71.9 e
0.0 a
211.4 b
250.2 c
276.4 d
55.9 e
0.0 a
199.0 b
244.7 c
315.7 d
72.5 e
0.0 a
209.4 b
247.4 c
282.9 d
54.8 e
0.0 a
206.2 b
253.8 c
328.5 d
73.2 e
0.0 a
205.9 b
253.5 c
327.9 d
73.1 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 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.