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

Isomers of C2H3N

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CN 75058 Acetonitrile 0.0 sketch of Acetonitrile
b CHNCH2 157164 2H-Azirine   sketch of 2H-Azirine
c CHNHCH 157175 1H-Azirine   sketch of 1H-Azirine
d CH3NC 593759 methyl isocyanide   sketch of methyl isocyanide
e H2CCNH 17619226 Ethenimine   sketch of Ethenimine
f HCCNH2 52324046 Ethynamine   sketch of Ethynamine
g H2CNCH 88333022 methyleneaminomethylene   sketch of methyleneaminomethylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
201.5 b
339.2 c
100.1 d
111.0 e
177.4 f
229.1 g
G2MP2 0.0 a
197.8 b
333.0 c
95.5 d
109.2 e
176.3 f
224.7 g
G2 0.0 a
198.7 b
334.9 c
97.8 d
110.0 e
176.6 f
226.3 g
G3 0.0 a
202.8 b
338.1 c
101.1 d
108.2 e
173.8 f
227.7 g
G3B3 0.0 a
201.8 b
333.8 c
102.1 d
108.9 e
169.5 f
229.3 g
G3MP2 0.0 a
99.3 d
G4
NC
NC
NC
NC
NC
CBS-Q 0.0 a
202.1 b
335.8 c
97.6 d
107.9 e
174.3 f
224.5 g

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
249.0 b
412.8 c
99.3 d
231.0 e
245.4 f
361.3 g
0.0 a
323.1 b
451.5 c
83.8 d
145.2 e
175.7 f
292.8 g
0.0 a
323.1 b
451.5 c
83.8 d
145.2 e
175.7 f
292.8 g
0.0 a
293.4 b
429.9 c
83.6 d
137.3 e
167.5 f
281.0 g
0.0 a
231.9 b
396.4 c
86.6 d
143.4 e
213.5 f
281.6 g
0.0 a
230.9 b
389.2 c
87.3 d
135.2 e
200.5 f
280.2 g
0.0 a
230.2 b
383.4 c
80.1 d
130.0 e
190.5 f
271.8 g
0.0 a
239.2 b
400.1 c
84.6 d
141.7 e
204.7 f
280.8 g
0.0 a
236.3 b
389.2 c
85.2 d
132.1 e
191.7 f
278.8 g
0.0 a
228.6 b
383.8 c
83.2 d
130.2 e
195.7 f
273.3 g
0.0 a
230.2 b
379.3 c
82.9 d
125.5 e
186.9 f
270.5 g
0.0 a
238.5 b
389.3 c
84.5 d
133.3 e
188.6 f
278.3 g
0.0 a
231.7 b
381.7 c
83.5 d
126.0 e
186.9 f
272.3 g
0.0 a
232.9 b
390.7 c
86.6 d
132.2 e
199.3 f
274.9 g
0.0 a
231.5 b
382.4 c
83.7 d
126.3 e
187.7 f
271.9 g
0.0 a
-0.0 d
0.0 a
228.5 b
379.6 c
84.5 d
125.0 e
190.6 f
271.9 g
0.0 a
230.7 b
379.2 c
83.2 d
124.9 e
186.0 f
271.0 g
0.0 a
83.7 d
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
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 0.0 a
185.6 b
345.7 c
119.7 d
160.0 e
249.6 f
259.2 g
0.0 a
258.9 b
388.9 c
111.1 d
111.9 e
183.7 f
215.9 g
0.0 a
258.9 b
388.9 c
111.1 d
111.9 e
183.7 f
215.9 g
0.0 a
229.9 b
369.2 c
106.5 d
104.8 e
174.8 f
202.4 g
0.0 a
192.6 b
344.1 c
101.9 d
103.4 e
198.6 f
197.7 g
0.0 a
191.8 b
337.0 c
102.7 d
96.4 e
187.1 f
196.4 g
0.0 a
191.3 b
331.5 c
95.1 d
91.3 e
173.9 f
191.2 g
0.0 a
204.1 b
349.9 c
102.2 d
99.9 e
183.8 f
199.8 g
0.0 a
201.0 b
339.5 c
102.9 d
91.4 e
171.9 f
197.1 g
0.0 a
192.7 b
331.3 c
97.0 d
89.9 e
176.2 f
188.7 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
194.9 b
335.6 c
99.9 d
92.5 e
179.5 f
189.5 g
0.0 a
199.0 b
333.5 c
101.2 d
87.2 e
167.0 f
192.9 g
  0.0 a
190.5 b
323.4 c
84.4 e
165.5 f
190.2 g

NC
NC
NC
NC
NC
0.0 a
101.2 d
B1B95 0.0 a
189.6 b
355.0 c
121.8 d
178.3 e
247.5 f
296.7 g
0.0 a
268.4 b
401.3 c
108.4 d
124.7 e
179.3 f
247.0 g
0.0 a
268.4 b
401.3 c
108.4 d
124.7 e
179.3 f
247.0 g
0.0 a
239.3 b
380.3 c
105.8 d
119.7 e
172.8 f
236.1 g
0.0 a
182.0 b
336.9 c
96.0 d
110.3 e
194.6 f
222.5 g
0.0 a
198.5 b
353.5 c
102.5 d
126.8 e
211.2 f
239.1 g
0.0 a
186.6 b
330.6 c
95.4 d
104.3 e
178.1 f
221.3 g
0.0 a
197.6 b
348.4 c
100.3 d
114.5 e
190.5 f
229.4 g
0.0 a
194.7 b
337.4 c
101.1 d
105.1 e
177.6 f
226.6 g
0.0 a
185.6 b
328.1 c
101.8 e
178.3 f
218.6 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
189.0 b
334.8 c
100.6 d
105.0 e
184.1 f
220.6 g
0.0 a
185.1 b
323.8 c
93.0 d
94.2 e
166.2 f
215.1 g
  0.0 a
179.7 b
318.1 c
92.6 e
167.2 f
214.6 g
0.0 a
184.2 b
320.1 c
98.0 d
92.9 e
163.8 f
214.6 g
0.0 a
93.0 d
B3LYP 0.0 a
195.4 b
358.5 c
118.0 d
173.1 e
245.8 f
284.6 g
0.0 a
270.7 b
403.2 c
108.3 d
118.3 e
178.1 f
235.1 g
0.0 a
270.7 b
403.2 c
108.4 d
118.3 e
178.1 f
235.2 g
0.0 a
240.3 b
381.0 c
103.9 d
110.9 e
169.2 f
221.8 g
0.0 a
196.8 b
351.6 c
100.2 d
110.3 e
197.7 f
217.3 g
0.0 a
196.0 b
344.4 c
101.1 d
102.9 e
186.0 f
215.9 g
0.0 a
195.5 b
338.8 c
93.5 d
97.9 e
173.8 f
209.8 g
0.0 a
207.8 b
357.1 c
99.9 d
107.2 e
184.3 f
218.7 g
0.0 a
204.8 b
346.3 c
100.7 d
98.3 e
171.9 f
215.9 g
0.0 a
196.4 b
338.5 c
95.5 d
96.5 e
175.9 f
207.9 g
0.0 a
200.3 b
335.6 c
92.2 e
164.8 f
209.6 g
0.0 a
205.7 b
346.1 c
99.7 d
98.3 e
169.3 f
215.1 g
0.0 a
201.7 b
338.7 c
98.1 d
92.9 e
166.2 f
210.6 g
0.0 a
199.1 b
343.7 c
98.9 d
99.5 e
180.1 f
209.4 g
0.0 a
202.2 b
340.2 c
98.9 d
93.6 e
167.3 f
210.9 g
  0.0 a
194.8 b
331.6 c
95.5 d
91.3 e
166.9 f
208.7 g
0.0 a
201.0 b
335.8 c
98.1 d
92.0 e
164.3 f
210.2 g
0.0 a
98.9 d
B3LYPultrafine  
NC
NC
NC
NC
NC
    0.0 a
196.8 b
351.6 c
100.2 d
110.4 e
197.7 f
217.3 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
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
202.2 b
340.2 c
93.6 e
167.3 f
210.9 g
 
NC
NC
NC
NC
NC
0.0 a
201.0 b
335.8 c
98.1 d
92.0 e
164.4 f
210.2 g
 
B3PW91 0.0 a
189.6 b
355.5 c
124.6 d
173.3 e
247.5 f
290.1 g
0.0 a
263.1 b
395.8 c
111.0 d
115.4 e
173.2 f
237.0 g
0.0 a
263.1 b
395.8 c
111.0 d
115.4 e
173.2 f
237.0 g
0.0 a
232.5 b
373.7 c
106.7 d
109.4 e
165.8 f
223.7 g
0.0 a
185.9 b
340.3 c
102.6 d
107.7 e
193.6 f
217.7 g
0.0 a
185.0 b
332.9 c
103.4 d
99.9 e
181.4 f
216.1 g
0.0 a
184.3 b
327.6 c
96.9 d
95.8 e
171.3 f
210.8 g
0.0 a
195.2 b
345.1 c
102.0 d
105.0 e
182.3 f
218.5 g
0.0 a
192.3 b
334.0 c
102.7 d
95.7 e
169.5 f
215.6 g
0.0 a
184.7 b
326.5 c
99.0 d
94.2 e
172.5 f
209.4 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
187.5 b
332.5 c
101.7 d
97.2 e
177.8 f
210.7 g
0.0 a
189.5 b
327.4 c
101.2 d
91.3 e
165.0 f
211.0 g
  0.0 a
183.4 b
321.0 c
90.3 e
166.5 f
210.2 g
0.0 a
188.5 b
323.7 c
100.7 d
90.2 e
162.8 f
210.7 g
0.0 a
101.2 d
mPW1PW91 0.0 a
190.7 b
357.0 c
124.1 d
176.5 e
246.9 f
296.5 g
0.0 a
261.2 b
394.0 c
106.8 d
113.8 e
169.2 f
238.4 g
0.0 a
264.5 b
397.5 c
110.0 d
117.2 e
172.3 f
241.9 g
0.0 a
233.8 b
375.3 c
106.2 d
111.2 e
165.2 f
228.9 g
0.0 a
182.5 b
337.5 c
99.2 d
106.4 e
190.9 f
219.5 g
0.0 a
181.7 b
330.0 c
100.1 d
98.5 e
178.4 f
217.9 g
0.0 a
181.1 b
324.8 c
93.5 d
94.3 e
168.1 f
212.3 g
0.0 a
191.7 b
342.4 c
98.6 d
104.0 e
180.2 f
220.2 g
0.0 a
191.7 b
334.1 c
102.2 d
97.4 e
170.0 f
220.2 g
0.0 a
184.1 b
326.6 c
98.8 d
95.8 e
172.9 f
214.2 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
184.0 b
329.7 c
98.4 d
95.7 e
175.2 f
212.4 g
0.0 a
185.9 b
324.5 c
97.8 d
89.9 e
162.4 f
212.5 g
  0.0 a
183.1 b
321.4 c
91.9 e
167.1 f
214.8 g

NC
NC
NC
NC
NC
0.0 a
97.8 d
M06-2X
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
270.2 b
398.4 c
99.8 d
128.1 e
170.9 f
255.8 g

NC
NC
NC
NC
NC
0.0 a
188.6 b
340.2 c
95.1 d
119.9 e
193.4 f
236.7 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
187.1 b
327.5 c
91.6 d
106.0 e
171.8 f
227.8 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
192.2 b
328.7 c
93.5 d
103.1 e
166.0 f
230.2 g
 
NC
NC
NC
NC
NC
0.0 a
191.7 b
325.7 c
93.0 d
102.0 e
164.2 f
229.8 g
 
PBEPBE 0.0 a
175.8 b
340.6 c
129.7 d
159.0 e
249.9 f
265.5 g
0.0 a
247.9 b
379.4 c
115.7 d
108.2 e
177.7 f
217.3 g
0.0 a
247.9 b
379.4 c
115.7 d
108.2 e
177.7 f
217.3 g
0.0 a
219.2 b
360.3 c
112.2 d
102.2 e
170.1 f
204.8 g
0.0 a
176.7 b
328.5 c
106.6 d
99.3 e
192.8 f
197.9 g
0.0 a
175.8 b
321.0 c
107.4 d
91.8 e
180.7 f
196.3 g
0.0 a
175.3 b
315.9 c
100.4 d
87.5 e
169.2 f
191.6 g
0.0 a
186.4 b
333.4 c
106.0 d
96.2 e
180.4 f
199.0 g
0.0 a
183.4 b
322.3 c
106.7 d
87.1 e
167.6 f
196.0 g
0.0 a
175.6 b
314.3 c
102.7 d
86.0 e
171.3 f
189.8 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
180.4 b
313.7 c
104.3 d
81.9 e
161.2 f
191.3 g
0.0 a
178.4 b
319.9 c
105.2 d
88.4 e
175.3 f
190.3 g
0.0 a
180.8 b
315.2 c
105.0 d
82.7 e
162.2 f
191.8 g
  0.0 a
174.0 b
307.8 c
81.3 e
162.7 f
190.7 g
0.0 a
179.5 b
310.5 c
104.0 d
81.1 e
159.0 f
191.1 g
0.0 a
105.0 d
PBEPBEultrafine  
NC
NC
NC
NC
NC
    0.0 a
176.6 b
328.4 c
99.3 e
192.9 f
197.8 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
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
NC
NC
NC
NC
0.0 a
182.9 b
337.8 c
103.4 d
108.7 e
193.4 f
222.3 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
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
NC
0.0 a
264.0 b
397.3 c
111.3 d
116.0 e
172.0 f
240.0 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
184.0 b
338.9 c
103.6 d
108.4 e
193.3 f
221.4 g

NC
NC
NC
NC
NC
0.0 a
182.5 b
326.1 c
97.5 d
96.1 e
170.3 f
214.0 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
0.0 a
187.4 b
325.7 c
101.6 d
91.6 e
164.1 f
213.8 g
 
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
NC

NC
NC
NC
NC
NC
0.0 a
179.5 b
336.7 c
97.9 d
110.7 e
203.8 f
211.7 g

NC
NC
NC
NC
NC
0.0 a
177.9 b
324.4 c
92.7 d
99.1 e
181.8 f
204.9 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
178.7 b
324.4 c
95.4 d
98.8 e
184.4 f
204.8 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
183.1 b
324.9 c
96.9 d
95.2 e
176.1 f
205.9 g
 
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
 
wB97X-D
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
269.1 b
402.0 c
106.6 d
122.7 e
172.0 f
252.5 g

NC
NC
NC
NC
NC
0.0 a
190.8 b
345.6 c
98.0 d
115.3 e
196.1 f
233.2 g

NC
NC
NC
NC
NC
0.0 a
189.5 b
333.5 c
92.1 d
103.6 e
174.1 f
226.3 g

NC
NC
NC
NC
NC
0.0 a
197.3 b
340.1 c
98.0 d
103.8 e
172.5 f
230.9 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
198.8 b
340.9 c
97.9 d
104.9 e
171.0 f
231.0 g

NC
NC
NC
NC
NC
0.0 a
193.5 b
339.7 c
92.1 d
106.3 e
182.0 f
227.0 g
0.0 a
194.3 b
334.0 c
96.7 d
99.8 e
169.1 f
226.2 g
 
NC
NC
NC
NC
NC
0.0 a
193.6 b
330.6 c
96.3 d
98.8 e
167.1 f
226.1 g
 
B97D3
NC
NC
NC
NC
NC
0.0 a
258.5 b
388.6 c
108.1 d
110.4 e
180.6 f
219.3 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
186.0 b
338.7 c
100.3 d
102.1 e
196.1 f
200.3 g

NC
NC
NC
NC
NC
0.0 a
184.6 b
326.2 c
94.5 d
90.3 e
173.0 f
194.0 g

NC
NC
NC
NC
NC
0.0 a
192.4 b
332.8 c
100.3 d
90.4 e
172.1 f
198.5 g

NC
NC
NC
NC
NC
0.0 a
188.8 b
322.6 c
98.1 d
85.0 e
164.7 f
193.7 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
190.7 b
327.0 c
98.8 d
86.3 e
167.1 f
194.5 g
 
NC
NC
NC
NC
NC
0.0 a
189.6 b
322.9 c
98.2 d
84.8 e
164.3 f
194.2 g
 
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
283.0 b
468.8 c
167.5 d
287.9 e
299.9 f
428.6 g
0.0 a
310.2 b
453.6 c
130.3 d
176.2 e
215.5 f
310.3 g
0.0 a
310.2 b
453.6 c
130.3 d
176.2 e
215.5 f
310.3 g
0.0 a
280.0 b
432.7 c
134.3 d
171.0 e
208.7 f
305.4 g
0.0 a
211.1 b
373.8 c
119.6 d
152.6 e
217.6 f
279.0 g
0.0 a
209.5 b
368.2 c
119.1 d
146.5 e
208.9 f
277.1 g
0.0 a
205.4 b
360.0 c
110.7 d
138.7 e
196.7 f
266.8 g
0.0 a
215.7 b
377.0 c
116.9 d
148.5 e
206.4 f
274.9 g
0.0 a
211.6 b
364.7 c
116.2 d
139.1 e
194.4 f
271.8 g
0.0 a
207.2 b
354.8 c
114.9 d
133.8 e
190.6 f
263.5 g

NC
NC
NC
NC
NC
0.0 a
211.7 b
364.5 c
116.7 d
139.0 e
193.8 f
271.5 g
0.0 a
205.9 b
349.0 c
114.2 d
126.5 e
181.1 f
259.7 g
0.0 a
213.7 b
370.4 c
116.8 d
141.9 e
203.9 f
269.6 g
0.0 a
206.5 b
350.4 c
114.0 d
127.5 e
181.8 f
259.7 g
  0.0 a
207.9 b
352.9 c
112.5 d
130.3 e
189.2 f
262.9 g
0.0 a
204.6 b
344.2 c
113.5 d
124.5 e
178.2 f
257.8 g
0.0 a
114.0 d
MP2=FULL
NC
NC
NC
NC
NC
NC
0.0 a
310.0 b
453.4 c
130.0 d
176.0 e
215.1 f
309.8 g

NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
0.0 a
211.8 b
374.4 c
120.0 d
152.3 e
216.8 f
278.3 g
0.0 a
210.3 b
369.0 c
119.5 d
146.2 e
208.1 f
276.5 g
0.0 a
205.9 b
360.6 c
110.5 d
138.5 e
195.9 f
265.8 g
0.0 a
215.8 b
377.2 c
117.6 d
148.0 e
205.6 f
274.7 g
0.0 a
211.7 b
364.7 c
116.8 d
138.6 e
193.6 f
271.6 g
0.0 a
211.0 b
360.1 c
116.8 d
135.2 e
193.3 f
265.0 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
213.9 b
370.7 c
116.9 d
141.7 e
203.6 f
269.1 g
0.0 a
206.8 b
351.2 c
117.4 d
125.9 e
179.9 f
258.9 g
 
NC
NC
NC
NC
NC
0.0 a
203.9 b
345.2 c
112.7 d
122.7 e
177.6 f
254.6 g
 
MP3         0.0 a
201.6 b
355.9 c
134.9 e
205.2 f
265.8 g
  0.0 a
180.7 b
327.5 c
105.7 e
169.5 f
237.2 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
       
MP3=FULL  
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
202.4 b
356.8 c
105.9 d
134.7 e
204.6 f
265.4 g

NC
NC
NC
NC
NC
0.0 a
198.4 b
345.3 c
96.3 d
122.6 e
186.0 f
253.5 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
NC

NC
NC
NC
NC
 
MP4  
NC
NC
NC
NC
NC
NC
    0.0 a
209.4 b
369.1 c
107.4 d
142.8 e
218.6 f
263.8 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
 
MP4=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
 
B2PLYP
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
205.3 b
363.6 c
107.1 d
127.6 e
206.3 f
239.4 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
203.6 b
348.6 c
102.4 d
112.4 e
183.5 f
228.4 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
206.7 b
347.6 c
104.0 d
107.9 e
174.7 f
228.4 g
 
NC
NC
NC
NC
NC
0.0 a
205.2 b
342.6 c
103.2 d
105.7 e
171.4 f
227.2 g
 
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
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
0.0 a
209.4 b
367.5 c
123.3 e
201.5 f
247.5 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
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
NC

NC
NC
NC
NC
NC
NC
0.0 a
210.5 b
369.9 c
100.9 d
141.0 e
210.1 f
274.4 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
       
CISD  
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
       
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
295.9 b
423.6 c
112.0 d
152.5 e
197.9 f
276.2 g

NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
0.0 a
209.0 b
364.6 c
104.4 d
139.5 e
211.3 f
259.2 g
0.0 a
207.4 b
360.0 c
104.1 d
134.6 e
203.7 f
258.1 g
0.0 a
204.7 b
353.4 c
95.7 d
128.4 e
192.8 f
249.7 g
0.0 a
214.7 b
369.6 c
100.6 d
137.3 e
202.9 f
256.7 g
0.0 a
210.9 b
359.3 c
99.9 d
129.7 e
192.6 f
254.7 g
0.0 a
206.8 b
351.3 c
99.7 d
124.1 e
188.9 f
247.9 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
211.5 b
363.6 c
100.7 d
131.1 e
201.6 f
250.6 g
0.0 a
207.6 b
349.0 c
99.7 d
119.7 e
181.4 f
246.8 g
 
NC
NC
NC
NC
NC
0.0 a
206.0 b
343.7 c
99.3 d
117.5 e
178.7 f
245.7 g
 
QCISD(T)         0.0 a
204.4 b
359.9 c
105.8 d
137.5 e
212.9 f
250.7 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
 
QCISD(T)=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
 
Coupled Cluster CCD  
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
0.0 a
207.5 b
362.6 c
105.9 d
141.9 e
210.2 f
272.2 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
NC
0.0 a
210.1 b
362.0 c
101.7 d
133.1 e
200.5 f
262.3 g

NC
NC
NC
NC
NC
NC
 
NC
NC
NC
NC
NC

NC
NC
NC
NC
 
CCSD         0.0 a
208.0 b
363.4 c
105.3 d
140.0 e
210.6 f
261.5 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
206.1 b
350.3 c
100.3 d
124.5 e
188.2 f
249.8 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
207.0 b
348.1 c
100.0 d
120.0 e
180.7 f
248.6 g
 
NC
NC
NC
NC
NC
0.0 a
342.9 c
99.6 d
117.8 e
 
CCSD=FULL         0.0 a
208.9 b
364.2 c
105.8 d
139.7 e
209.9 f
261.2 g
        0.0 a
210.5 b
356.3 c
102.6 d
126.5 e
191.5 f
252.5 g

NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
207.3 b
349.2 c
103.9 d
118.6 e
178.9 f
248.6 g
 
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
 
CCSD(T)         0.0 a
203.9 b
359.5 c
106.0 d
137.7 e
212.6 f
251.7 g
0.0 a
202.5 b
354.5 c
132.4 e
204.4 f
250.6 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
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
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.0 a
280.7 b
422.6 c
65.5 d
149.5 e
190.6 f
266.5 g
0.0 a
224.0 b
392.1 c
73.8 d
151.0 e
236.7 f
268.9 g
0.0 a
280.6 b
413.8 c
68.3 d
140.5 e
161.3 f
270.7 g
0.0 a
232.4 b
390.7 c
79.2 d
144.8 e
207.5 f
276.7 g
0.0 a
291.8 b
421.0 c
72.5 d
135.5 e
155.9 f
269.4 g
0.0 a
291.7 b
420.7 c
72.5 d
135.5 e
155.3 f
269.7 g
density functional B1B95         0.0 a
88.2 d
0.0 a
87.9 d
       
B3LYP         0.0 a
227.4 b
365.8 c
79.2 d
117.5 e
182.0 f
207.9 g
0.0 a
188.8 b
342.5 c
81.9 d
114.5 e
211.3 f
206.5 g
0.0 a
228.2 b
362.7 c
81.2 d
110.5 e
160.6 f
209.9 g
0.0 a
196.7 b
343.6 c
87.4 d
109.3 e
189.5 f
211.7 g
0.0 a
238.1 b
369.0 c
89.4 d
106.0 e
155.3 f
204.8 g
0.0 a
237.5 b
368.9 c
89.5 d
106.0 e
155.5 f
204.8 g
wB97X-D        
-59912.0 b
-59771.1 c
-60012.5 e
-59955.2 f
-59914.1 g

-60061.4 b
-59905.4 c
-60123.9 e
-60030.4 f
-60023.8 g

-59932.5 b
-59796.9 c
-60042.7 e
-60001.0 f
-59933.1 g

-60088.0 b
-59939.6 c
-60165.4 e
-60090.0 f
-60052.6 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
Moller Plesset perturbation MP2         0.0 a
266.4 b
418.9 c
111.6 d
179.0 e
223.2 f
293.4 g
0.0 a
203.6 b
368.3 c
103.5 d
159.4 e
235.3 f
268.9 g
0.0 a
262.3 b
412.2 c
115.0 d
170.3 e
202.0 f
293.6 g
0.0 a
205.5 b
362.5 c
108.2 d
150.9 e
211.9 f
270.9 g
0.0 a
280.7 b
421.2 c
121.1 d
167.4 e
194.0 f
290.5 g
0.0 a
280.3 b
421.0 c
121.2 d
167.7 e
194.4 f
290.9 g

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
107.0 d
  0.0 a
109.7 d
    0.0 a
109.7 d
MP2FC// B3LYP/6-31G* 0.0 a
110.0 d
0.0 a
114.5 d
0.0 a
112.6 d
    0.0 a
112.6 d
MP2FC// MP2FC/6-31G*     0.0 a
113.9 d
0.0 a
112.2 d
0.0 a
113.4 d
0.0 a
113.9 d
MP4// HF/6-31G* 0.0 a
99.2 d
  0.0 a
101.9 d
    0.0 a
101.9 d
MP4// B3LYP/6-31G*   0.0 a
102.6 d
0.0 a
103.9 d
    0.0 a
103.9 d
MP4// MP2/6-31G*     0.0 a
104.8 d
    0.0 a
104.8 d
Coupled Cluster CCSD// B3LYP/6-31G* 0.0 a
97.2 d
         
CCSD(T)// B3LYP/6-31G* 0.0 a
98.3 d
  0.0 a
101.2 d
     
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a
101.1 d
    0.0 a
101.1 d
CCSD// MP2FC/6-31G*       0.0 a
97.4 d
0.0 a
98.8 d
 
CCSD(T)// MP2FC/6-31G*       0.0 a
98.6 d
0.0 a
100.7 d
 
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.