return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

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

Isomers of C6H6

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H6 71432 Benzene 0.0 sketch of Benzene
b C6H6 497201 Fulvene   sketch of Fulvene
c C6H6 659858 Benzvalene   sketch of Benzvalene
d C6H6 821089 Hexa-1,5-diene-3-yne   sketch of Hexa-1,5-diene-3-yne
e C6H6 2809690 2,4-Hexadiyne   sketch of 2,4-Hexadiyne
f C6H6 3227905 Trimethylenecycopropane   sketch of Trimethylenecycopropane
g C6H6 29776963 1,2,4,5-Hexatetraene   sketch of 1,2,4,5-Hexatetraene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
125.0 b
303.4 c
242.9 d
265.9 e
334.8 f
G2MP2 0.0 a
122.9 b
292.8 c
243.4 d
267.1 e
334.8 f
G2 0.0 a
123.5 b
293.2 c
243.4 d
266.0 e
335.0 f
G3 0.0 a
125.7 b
300.8 c
243.9 d
335.3 f
G3B3 0.0 a
296.9 c
241.6 d
262.0 e
332.6 f
G3MP2 0.0 a
125.2 b
269.3 e
G4
NC
NC
NC
NC
CBS-Q
NC
NC
NC

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
172.4 b
282.2 c
339.7 d
275.1 e
448.5 f
0.0 a
163.6 b
392.4 c
254.4 d
259.9 e
401.4 f
0.0 a
163.6 b
392.4 c
254.4 d
259.9 e
401.4 f
0.0 a
164.1 b
418.5 c
265.2 d
284.0 e
397.6 f
0.0 a
148.6 b
341.9 c
262.3 d
278.5 e
373.5 f
0.0 a
147.9 b
340.1 c
262.3 d
280.5 e
372.9 f
0.0 a
145.6 b
344.2 c
259.4 d
285.1 e
371.7 f
0.0 a
144.0 b
344.1 c
250.5 d
265.7 e
370.4 f
0.0 a
142.8 b
341.7 c
250.3 d
369.3 f
0.0 a
335.1 c
251.4 d
262.3 e
361.5 f
0.0 a
140.5 b
340.5 c
0.0 a
144.6 b
348.4 c
249.7 d
370.5 f
0.0 a
141.5 b
248.1 d
366.1 f
305.7 g
0.0 a
144.3 b
342.3 c
260.5 d
282.8 e
374.0 f
0.0 a
141.1 b
343.5 c
247.5 d
266.3 e
365.0 f
0.0 a
141.2 b
340.5 c
257.9 d
372.4 f
0.0 a
140.5 b
343.7 c
247.3 d
266.8 e
364.9 f
0.0 a
141.1 b
266.3 e
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
BLYP 0.0 a
316.7 c
320.3 d
309.9 e
387.5 f
0.0 a
146.1 b
369.2 c
237.8 d
246.6 e
347.5 f

NC
NC
NC
NC
0.0 a
143.8 b
388.6 c
238.8 d
258.2 e
333.7 f
0.0 a
137.2 b
337.9 c
241.8 d
257.4 e
315.8 f
276.4 g
0.0 a
136.9 b
336.5 c
242.4 d
260.1 e
316.1 f
0.0 a
134.1 b
336.1 c
235.2 d
257.7 e
312.9 f

NC
NC
NC
NC
0.0 a
135.2 b
340.8 c
226.7 d
240.8 e
313.5 f
0.0 a
334.7 c
233.8 d
245.0 e
307.0 f
 
NC
NC
NC
  0.0 a
136.4 b
336.4 c
243.5 d
265.1 e
322.2 f

NC
NC
NC
NC
NC
0.0 a
335.4 c
237.4 d

NC
NC

NC
NC
B1B95 0.0 a
269.6 c
357.6 d
330.5 e
412.0 f
0.0 a
330.1 c
284.1 d
281.5 e
380.8 f
0.0 a
330.1 c
284.1 d
281.5 e
380.8 f
0.0 a
350.1 c
286.7 d
290.4 e
367.9 f
0.0 a
280.5 c
281.0 d
291.0 e
338.9 f
0.0 a
309.9 c
310.4 d
290.6 e
368.2 f
0.0 a
284.8 c
282.5 d
290.7 e
342.6 f
0.0 a
289.9 c
276.5 d
274.3 e
345.0 f
0.0 a
287.1 c
276.3 d
277.4 e
343.8 f
0.0 a
278.9 c
278.6 d
276.3 e
335.2 f
 
NC
NC
NC
  0.0 a
282.7 c
287.5 d
294.8 e
348.2 f
0.0 a
281.2 c
269.2 d
279.2 e
335.8 f
0.0 a
277.0 c
278.9 d
342.0 f

NC
NC
NC
NC
0.0 a
279.2 e
B3LYP 0.0 a
306.5 c
341.3 d
320.6 e
411.4 f
0.0 a
368.9 c
258.0 d
265.6 e
370.1 f
0.0 a
154.4 b
368.9 c
258.0 d
265.6 e
370.1 f
0.0 a
152.1 b
388.7 c
260.8 d
279.2 e
358.1 f
0.0 a
332.1 c
263.4 d
277.8 e
338.8 f
0.0 a
143.8 b
330.6 c
263.8 d
280.5 e
338.9 f
0.0 a
141.2 b
331.2 c
257.7 d
279.9 e
336.4 f
0.0 a
142.8 b
337.5 c
249.0 d
259.3 e
337.1 f
0.0 a
141.6 b
335.0 c
249.0 d
263.0 e
336.3 f
0.0 a
141.9 b
328.9 c
254.8 d
264.4 e
329.4 f
0.0 a
335.1 c
263.2 e
0.0 a
143.0 b
340.9 c
248.9 d
264.7 e
337.1 f
0.0 a
141.4 b
248.6 d
264.6 e
334.7 f
286.7 g
0.0 a
142.7 b
331.1 c
264.7 d
285.0 e
344.2 f
0.0 a
141.3 b
337.8 c
247.3 d
262.4 e
334.0 f
0.0 a
140.5 b
330.9 c
259.7 d
342.4 f
0.0 a
140.7 b
337.4 c
247.4 d
263.5 e
334.0 f
0.0 a
141.3 b
262.4 e
B3LYPultrafine  
NC
NC
    0.0 a
332.1 c
263.6 d
338.8 f

NC
NC

NC
NC

NC
NC
     
NC
NC
 
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
140.7 b
337.4 c
247.4 d
334.0 f
 
B3PW91 0.0 a
167.2 b
287.9 c
356.6 d
334.5 e
415.3 f
0.0 a
155.3 b
341.1 c
277.6 d
284.5 e
376.9 f
0.0 a
155.3 b
341.1 c
277.6 d
284.5 e
376.9 f
0.0 a
152.9 b
361.1 c
277.9 d
293.7 e
362.3 f
0.0 a
144.7 b
302.0 c
280.5 d
291.6 e
341.7 f
0.0 a
144.1 b
300.2 c
280.6 d
294.0 e
341.5 f
0.0 a
142.0 b
300.3 c
276.5 d
294.7 e
340.0 f
0.0 a
143.2 b
305.8 c
269.3 d
278.1 e
341.3 f
0.0 a
141.8 b
303.1 c
269.1 d
281.0 e
340.2 f
0.0 a
297.8 c
273.0 d
279.8 e
333.8 f
 
NC
NC
NC
  0.0 a
142.6 b
299.8 c
281.9 d
298.5 e
346.4 f
0.0 a
141.2 b
304.9 c
267.5 d
278.9 e
337.9 f
0.0 a
299.7 c
278.5 d
296.5 e

NC
NC
0.0 a
141.2 b
278.9 e
mPW1PW91 0.0 a
169.4 b
283.3 c
365.3 d
341.1 e
423.5 f
0.0 a
152.5 b
332.9 c
281.3 d
293.9 e
379.8 f
0.0 a
157.7 b
338.1 c
286.9 d
385.6 f
0.0 a
358.9 c
287.2 d
303.1 e
371.0 f
0.0 a
141.5 b
292.9 c
283.8 d
300.6 e
344.3 f
0.0 a
140.9 b
291.1 c
283.8 d
302.7 e
344.1 f
0.0 a
138.7 b
291.5 c
279.6 d
303.6 e
342.4 f
0.0 a
139.8 b
296.7 c
272.7 d
287.1 e
343.8 f
0.0 a
143.2 b
298.8 c
277.3 d
289.7 e
347.3 f
0.0 a
293.5 c
281.2 d
288.2 e
341.2 f
 
NC
NC
NC
  0.0 a
139.2 b
290.8 c
284.9 d
307.2 e
348.6 f
0.0 a
142.6 b
300.6 c
275.6 d
287.4 e
345.0 f
0.0 a
295.6 c
286.3 d
352.2 f

NC
NC
NC
0.0 a
142.6 b
287.4 e
M06-2X
NC
NC

NC
NC
0.0 a
158.7 b
335.2 c
273.1 d
279.5 e
382.7 f
318.9 g

NC
NC
0.0 a
147.4 b
286.0 c
349.4 f

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC
 
PBEPBE 0.0 a
162.0 b
289.9 c
350.6 d
338.5 e
399.7 f
0.0 a
148.7 b
330.2 c
271.1 d
361.6 f
0.0 a
148.7 b
330.2 c
271.1 d
361.6 f
0.0 a
146.2 b
351.3 c
268.9 d
284.7 e
344.7 f
0.0 a
139.0 b
295.7 c
272.1 d
283.3 e
324.7 f
0.0 a
138.5 b
294.0 c
272.2 d
285.7 e
324.7 f
0.0 a
136.0 b
293.2 c
266.4 d
284.7 e
322.2 f
0.0 a
137.9 b
299.0 c
260.2 d
268.3 e
324.2 f
0.0 a
136.5 b
296.2 c
260.0 d
271.6 e
323.2 f
0.0 a
290.8 c
265.7 d
273.5 e
317.6 f
0.0 a
294.8 c
271.2 e

NC
NC
NC
0.0 a
135.8 b
259.1 d
271.7 e
321.4 f
290.7 g
0.0 a
137.4 b
292.6 c
273.4 d
290.5 e
329.9 f
0.0 a
135.9 b
297.7 c
258.5 d
270.2 e
321.4 f
0.0 a
135.4 b
292.1 c
268.9 d
328.3 f

NC
NC
NC
0.0 a
135.9 b
270.2 e
PBEPBEultrafine  
NC
NC
    0.0 a
295.7 c
272.0 d
324.6 f

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
0.0 a
146.6 b
291.6 c
293.1 d
304.1 e
350.5 f

NC
NC
NC

NC
NC
NC

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
0.0 a
157.9 b
337.2 c
287.3 d
293.8 e
384.3 f

NC
NC
NC

NC
NC
NC
0.0 a
146.6 b
295.6 c
289.9 d
300.9 e
348.3 f

NC
NC
NC
0.0 a
143.6 b
294.1 c
285.4 d
304.0 e

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC
 
NC
NC
NC
0.0 a
142.6 b
298.1 c
276.2 d
288.0 e
343.7 f

NC
NC
NC

NC
NC
NC
 
TPSSh
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
141.5 b
295.2 c
272.8 d
331.0 f

NC
NC
NC
0.0 a
138.8 b
293.5 c
268.5 d
329.2 f

NC
NC
NC

NC
NC
0.0 a
138.6 b
290.7 c
264.9 d
322.7 f
302.3 g
 
NC
NC
 
NC
NC
NC
0.0 a
138.2 b
298.0 c
260.2 d
327.3 f

NC
NC
NC

NC
NC
NC
 
wB97X-D
NC
NC

NC
NC
0.0 a
158.3 b
343.4 c
283.4 d
293.4 e
389.4 f
323.9 g

NC
NC
0.0 a
147.3 b
305.1 c
304.6 e
359.5 f
325.6 g
  0.0 a
144.4 b
304.2 c
307.1 e
357.7 f
320.1 g
  0.0 a
143.6 b
306.2 c
291.1 e
356.3 f
313.0 g
    0.0 a
145.0 b
310.7 c
290.0 e
356.0 f
311.5 g
  0.0 a
144.4 b
303.3 c
307.1 e
357.7 f
320.1 g
0.0 a
142.1 b
306.4 c
288.0 e
352.9 f
310.0 g
  0.0 a
142.1 b
306.4 c
272.1 d
288.0 e
353.3 f
310.1 g
 
B97D3   0.0 a
150.9 b
367.5 c
259.6 d
362.0 f
297.5 g
    0.0 a
141.7 b
328.7 c
261.8 d
324.3 f
297.1 g
  0.0 a
138.9 b
326.7 c
256.8 d
322.3 f
291.5 g
  0.0 a
139.5 b
329.8 c
251.0 d
323.3 f
286.9 g
  0.0 a
138.8 b
328.8 c
248.4 d
319.3 f
283.5 g
      0.0 a
139.4 b
332.2 c
247.8 d
319.4 f
283.2 g
  0.0 a
138.8 b
331.5 c
247.8 d
268.3 e
319.4 f
283.0 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
151.6 b
311.3 c
260.8 d
425.5 f
0.0 a
151.7 b
372.9 c
226.6 d
392.8 f
0.0 a
151.7 b
372.9 c
226.6 d
392.8 f
0.0 a
150.2 b
391.7 c
386.7 f
0.0 a
150.0 b
307.8 c
279.8 d
270.3 e
380.3 f
350.1 g
0.0 a
149.3 b
305.8 c
279.8 d
379.4 f
0.0 a
308.5 c
277.5 d
376.8 f
0.0 a
147.6 b
303.4 c
273.5 d
378.9 f
343.6 g
0.0 a
145.9 b
299.6 c
272.8 d
376.4 f
0.0 a
146.1 b
293.1 c
279.5 d
371.6 f
    0.0 a
146.9 b
280.1 d
379.9 f
346.0 g
0.0 a
146.2 b
305.1 c
281.5 d
382.2 f
0.0 a
146.2 b
302.8 c
277.9 d
278.2 e
378.3 f

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
146.2 b
MP2=FULL
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
150.2 b
306.0 c
280.5 d
284.2 e
380.2 f

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
148.0 b
301.6 c
275.1 d
379.0 f
0.0 a
146.2 b
297.4 c
274.1 d
376.5 f

NC
NC
NC
     
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC
 
MP3         0.0 a
139.0 b
307.2 c
274.5 d
367.1 f
  0.0 a
274.7 c
236.8 d
328.7 f
           
NC
NC
       
MP3=FULL  
NC
NC

NC
NC
  0.0 a
139.2 b
305.6 c
274.8 d
367.0 f

NC
NC
0.0 a
137.4 b
308.8 c
272.7 d
364.0 f

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
   
MP4=FULL  
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
0.0 a
145.3 b
325.9 c
268.1 d
355.4 f

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC
 
NC
NC
NC
0.0 a
141.5 b
327.9 c
256.3 d
350.9 f

NC
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
 
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
   
Configuration interaction CID  
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
                   
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
134.1 b
363.2 c
212.1 d
365.0 f

NC
NC
NC

NC
NC
NC

NC
NC
NC
NC
0.0 a
133.6 b
306.0 c
257.5 d
355.1 f
0.0 a
132.3 b
308.8 c
255.9 d
353.3 f

NC
NC
NC
NC
0.0 a
129.9 b
299.0 c
249.3 d
351.3 f

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
   
QCISD(T)=FULL            
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

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
   
CCSD=FULL        
NC
NC
NC
       
NC
NC
 
NC
NC
 
NC
NC
NC

NC
NC

NC
NC
NC
   
CCSD(T)         0.0 a
133.7 b
310.4 c
260.6 d
354.3 f

NC
NC
 
NC
NC
         
NC
NC
NC
0.0 a
352.6 f

NC
NC
NC
   
CCSD(T)=FULL         0.0 a
308.8 c
261.0 d
354.2 f
                0.0 a
306.7 c
354.0 f
 
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 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
152.5 b
393.0 c
303.1 d
423.6 f
0.0 a
140.0 b
312.2 c
301.4 d
362.3 e
397.8 f
0.0 a
152.3 b
401.0 c
265.8 d
292.4 e
402.3 f
0.0 a
139.5 b
333.3 c
255.6 d
285.4 e
374.5 f
0.0 a
155.3 b
418.4 c
265.7 d
280.1 e
400.6 f
0.0 a
155.2 b
417.7 c
265.4 d
278.8 e
400.5 f
density functional B1B95         0.0 a
354.1 e
0.0 a
357.8 e
       
B3LYP         0.0 a
138.6 b
355.8 c
287.7 d
342.1 e
376.6 f
0.0 a
132.9 b
301.6 c
291.1 d
344.1 e
358.1 f
0.0 a
140.9 b
369.4 c
261.7 d
296.9 e
363.8 f
0.0 a
135.9 b
322.5 c
258.3 d
342.7 f
0.0 a
141.9 b
378.9 c
261.6 d
277.4 e
358.4 f
0.0 a
141.7 b
378.6 c
261.4 d
277.2 e
358.2 f
wB97X-D        
-97763.7 c
-97777.4 d

-97956.7 c
-97908.8 d

-97799.7 c
-97857.3 d
 
NC
NC

NC
NC
Moller Plesset perturbation MP2         0.0 a
134.4 b
359.4 c
393.5 f
0.0 a
136.8 b
274.5 c
305.2 d
340.3 e
392.3 f

-96338.4 b
-96108.0 c

-97236.8 b
-97083.9 c
-97082.6 e
-96996.6 f
0.0 a
139.6 b
381.7 c
227.2 d
220.7 e
375.9 f
0.0 a
139.3 b
381.1 c
226.9 d
220.0 e
375.8 f

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
139.9 b
438.6 e
0.0 a
147.5 b
422.3 e
0.0 a
147.5 b
422.3 e
MP2FC// B3LYP/6-31G* 0.0 a
293.8 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.