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IV.A.4. (XIV.F.)

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

Isomers of C6H6

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 821089 Hexa-1,5-diene-3-yne   sketch of Hexa-1,5-diene-3-yne
d C6H6 2809690 2,4-Hexadiyne   sketch of 2,4-Hexadiyne
e C6H6 3227905 Trimethylenecycopropane   sketch of Trimethylenecycopropane
f 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
265.9 d
334.8 e
G2MP2 0.0 a
122.9 b
267.1 d
334.8 e
G2 0.0 a
123.5 b
266.0 d
335.0 e
G3 0.0 a
125.7 b
335.3 e
G3B3 0.0 a
262.0 d
332.6 e
G3MP2 0.0 a
125.2 b
269.3 d

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
hartree fock HF 0.0 a
172.4 b
275.1 d
448.5 e
0.0 a
163.6 b
259.9 d
401.4 e
0.0 a
163.6 b
259.9 d
401.4 e
0.0 a
164.1 b
284.0 d
397.6 e
  0.0 a
147.9 b
280.5 d
372.9 e
0.0 a
145.6 b
285.1 d
371.7 e
0.0 a
144.0 b
265.7 d
370.4 e
0.0 a
142.8 b
268.7 d
369.3 e
0.0 a
262.3 d
361.5 e
0.0 a
140.5 b
0.0 a
144.6 b
267.2 d
370.5 e
0.0 a
144.3 b
282.8 d
374.0 e
0.0 a
141.1 b
266.3 d
365.0 e
0.0 a
141.2 b
372.4 e
0.0 a
140.5 b
266.8 d
364.9 e
0.0 a
141.1 b
266.3 d
density functional LSDA 0.0 a
170.1 b
428.5 e
0.0 a
157.5 b
387.3 e
0.0 a
157.5 b
387.3 e
0.0 a
152.9 b
322.3 d
372.7 e
0.0 a
144.9 b
321.5 d
352.3 e
0.0 a
144.5 b
323.5 d
352.2 e
0.0 a
142.2 b
322.0 d
349.8 e
0.0 a
145.0 b
303.9 d
352.7 e
0.0 a
143.5 b
307.0 d
351.5 e
0.0 a
142.7 b
311.7 d
345.0 e
    0.0 a
143.2 b
328.3 d
357.2 e
0.0 a
143.1 b
308.7 d
351.1 e
0.0 a
141.5 b
357.7 e
  0.0 a
143.1 b
308.7 d
SVWN   0.0 a
157.4 b
310.4 d
387.3 e
    0.0 a
144.9 b
321.5 d
352.3 e
  0.0 a
142.2 b
322.0 d
349.8 e
                   
BLYP 0.0 a
309.9 d
387.5 e
0.0 a
146.1 b
246.6 d
347.5 e

NC
NC
0.0 a
143.8 b
258.2 d
333.7 e
0.0 a
137.2 b
257.4 d
315.8 e
0.0 a
136.9 b
260.1 d
316.1 e
0.0 a
134.1 b
257.7 d
312.9 e

NC
NC
0.0 a
135.2 b
240.8 d
313.5 e
0.0 a
245.0 d
307.0 e
    0.0 a
136.4 b
265.1 d
322.2 e

NC
NC
NC
   
NC
NC
B1B95 0.0 a
330.5 d
412.0 e
0.0 a
281.5 d
380.8 e
0.0 a
281.5 d
380.8 e
0.0 a
290.4 d
367.9 e
0.0 a
291.0 d
338.9 e
0.0 a
290.6 d
368.2 e
0.0 a
290.7 d
342.6 e
0.0 a
274.3 d
345.0 e
0.0 a
277.4 d
343.8 e
0.0 a
276.3 d
335.2 e
    0.0 a
294.8 d
348.2 e
0.0 a
279.2 d
335.8 e
0.0 a
342.0 e
  0.0 a
279.2 d
B3LYP 0.0 a
320.6 d
411.4 e
0.0 a
265.6 d
370.1 e
0.0 a
154.4 b
265.6 d
370.1 e
0.0 a
152.1 b
279.2 d
358.1 e
0.0 a
277.8 d
338.8 e
0.0 a
143.8 b
280.5 d
338.9 e
0.0 a
141.2 b
279.9 d
336.4 e
0.0 a
142.8 b
259.3 d
337.1 e
0.0 a
141.6 b
263.0 d
336.3 e
0.0 a
264.4 d
329.4 e
0.0 a
263.2 d
0.0 a
143.0 b
264.7 d
337.1 e
0.0 a
142.7 b
285.0 d
344.2 e
0.0 a
141.3 b
262.4 d
334.0 e
0.0 a
140.5 b
342.4 e
  0.0 a
141.3 b
262.4 d
B3LYPultrafine         0.0 a
338.8 e
               
NC
NC
NC
     
B3PW91 0.0 a
167.2 b
334.5 d
415.3 e
0.0 a
155.3 b
284.5 d
376.9 e
0.0 a
155.3 b
284.5 d
376.9 e
0.0 a
152.9 b
293.7 d
362.3 e
0.0 a
144.7 b
291.6 d
341.7 e
0.0 a
144.1 b
294.0 d
341.5 e
0.0 a
142.0 b
294.7 d
340.0 e
0.0 a
143.2 b
278.1 d
341.3 e
0.0 a
141.8 b
281.0 d
340.2 e
0.0 a
279.8 d
333.8 e
    0.0 a
142.6 b
298.5 d
346.4 e
0.0 a
141.2 b
278.9 d
337.9 e
0.0 a
296.5 d
  0.0 a
141.2 b
278.9 d
mPW1PW91 0.0 a
169.4 b
341.1 d
423.5 e
0.0 a
152.5 b
293.9 d
379.8 e
0.0 a
157.7 b
385.6 e
0.0 a
303.1 d
371.0 e
0.0 a
141.5 b
300.6 d
344.3 e
0.0 a
140.9 b
302.7 d
344.1 e
0.0 a
138.7 b
303.6 d
342.4 e
0.0 a
139.8 b
287.1 d
343.8 e
0.0 a
143.2 b
289.7 d
347.3 e
0.0 a
288.2 d
341.2 e
    0.0 a
139.2 b
307.2 d
348.6 e
0.0 a
142.6 b
287.4 d
345.0 e
0.0 a
352.2 e
  0.0 a
142.6 b
287.4 d
M06-2X         0.0 a
147.4 b
286.2 d
349.4 e
                       
PBEPBE 0.0 a
162.0 b
338.5 d
399.7 e
0.0 a
148.7 b
361.6 e
0.0 a
148.7 b
361.6 e
0.0 a
146.2 b
284.7 d
344.7 e
0.0 a
139.0 b
283.3 d
324.7 e
0.0 a
138.5 b
285.7 d
324.7 e
0.0 a
136.0 b
284.7 d
322.2 e
0.0 a
137.9 b
268.3 d
324.2 e
0.0 a
136.5 b
271.6 d
323.2 e
0.0 a
273.5 d
317.6 e
0.0 a
271.2 d
  0.0 a
137.4 b
290.5 d
329.9 e
0.0 a
135.9 b
270.2 d
321.4 e
0.0 a
135.4 b
328.3 e
  0.0 a
135.9 b
270.2 d
PBEPBEultrafine         0.0 a
138.9 b
283.1 d
324.6 e
                       
PBE1PBE         0.0 a
146.6 b
304.1 d
350.5 e
                       
HSEh1PBE         0.0 a
146.6 b
300.9 d
348.3 e
                       
TPSSh             0.0 a
138.8 b
290.4 d
329.2 e
                   
Moller Plesset perturbation MP2 0.0 a
151.6 b
175.5 d
425.5 e
0.0 a
151.7 b
392.8 e
0.0 a
151.7 b
392.8 e
0.0 a
150.2 b
386.7 e
0.0 a
380.3 e
0.0 a
149.3 b
379.4 e
0.0 a
376.8 e
0.0 a
147.6 b
378.9 e
0.0 a
145.9 b
376.4 e
0.0 a
146.1 b
371.6 e
  0.0 a
161.4 b
302.7 d
395.1 e
0.0 a
146.2 b
285.7 d
382.2 e
0.0 a
146.2 b
278.2 d
378.3 e

NC
NC
  0.0 a
146.2 b
MP2=FULL
NC
NC

NC
NC

NC
NC

NC
NC
0.0 a
284.2 d
380.2 e

NC
NC

NC
NC
0.0 a
148.0 b
379.0 e
0.0 a
146.2 b
376.5 e
     
NC
NC

NC
NC
     
MP3         0.0 a
139.0 b
367.1 e
  0.0 a
328.7 e
                   
MP3=FULL         0.0 a
139.2 b
290.5 d
367.0 e
  0.0 a
137.4 b
296.4 d
364.0 e
                   
MP4  
NC
NC
   
NC
NC
                       
B2PLYP         0.0 a
145.3 b
275.2 d
355.4 e
                0.0 a
141.5 b
350.9 e
     
Configuration interaction CID  
NC
NC
   
NC
NC
                       
CISD  
NC
NC
   
NC
NC
                       
Quadratic configuration interaction QCISD   0.0 a
134.1 b
365.0 e
 
NC
NC

NC
NC
0.0 a
133.6 b
355.1 e
0.0 a
132.3 b
353.3 e

NC
NC
0.0 a
129.9 b
351.3 e
     
NC
NC
       
QCISD(T)        
NC
NC
                       
Coupled Cluster CCD  
NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
       
NC
NC
       
CCSD(T)         0.0 a
133.7 b
354.3 e
                       

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
152.5 b
423.6 e
0.0 a
140.0 b
362.3 d
397.8 e
0.0 a
152.3 b
292.4 d
402.3 e
0.0 a
139.5 b
285.4 d
374.5 e
0.0 a
155.3 b
280.1 d
400.6 e
0.0 a
155.2 b
278.8 d
400.5 e
density functional B1B95 0.0 a
354.1 d
0.0 a
357.8 d
       
B3LYP 0.0 a
138.6 b
342.1 d
376.6 e
0.0 a
132.9 b
344.1 d
358.1 e
0.0 a
140.9 b
296.9 d
363.8 e
0.0 a
135.9 b
342.7 e
0.0 a
141.9 b
277.4 d
358.4 e
0.0 a
141.7 b
277.2 d
358.2 e
Moller Plesset perturbation MP2 0.0 a
134.4 b
393.5 e
0.0 a
136.8 b
340.3 d
392.3 e
0.0 a
126.3 b
373.5 e
0.0 a
133.0 b
287.2 d
373.2 e
0.0 a
139.6 b
220.7 d
375.9 e
0.0 a
139.3 b
220.0 d
375.8 e

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 d
0.0 a
147.5 b
422.3 d
0.0 a
147.5 b
422.3 d
MP2FC// B3LYP/6-31G* 0.0 a
293.8 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.