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

Isomers of C6H6

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H6 650420 Prismane   sketch of Prismane
b C6H6 659858 Benzvalene   sketch of Benzvalene
c C6H6 821089 Hexa-1,5-diene-3-yne   sketch of Hexa-1,5-diene-3-yne
d C6H6 5291907 3,4-Dimethylenecyclobutene   sketch of 3,4-Dimethylenecyclobutene
e C6H6 5649956 Dewar Benzene   sketch of Dewar Benzene
f C6H6 29776963 1,2,4,5-Hexatetraene   sketch of 1,2,4,5-Hexatetraene
g C6H6 71432 Benzene 0.0 sketch of Benzene
h C6H6 497201 Fulvene 141.3 sketch of Fulvene
i C6H6 2809690 2,4-Hexadiyne 294.5 sketch of 2,4-Hexadiyne
j C6H6 3227905 Trimethylenecycopropane 313.1 sketch of Trimethylenecycopropane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
483.8 e
-7.0 h
75.8 i
PM3
411.1 e
-24.3 h
78.7 i
412.3 j
PM6
367.4 e
MNDOd
0.0 g
135.4 h
203.4 i
composite G1 477.8 a
303.0 b
249.3 c
317.4 e
294.6 f
0.0 g
126.5 h
273.7 i
339.3 j
G2MP2 461.6 a
292.4 b
249.7 c
311.0 e
294.0 f
0.0 g
124.4 h
274.9 i
339.3 j
G2 462.3 a
292.8 b
249.7 c
310.6 e
294.3 f
0.0 g
125.0 h
273.8 i
339.5 j
G3 474.4 a
300.4 b
250.2 c
318.4 e
294.4 f
0.0 g
127.2 h
272.8 i
339.8 j
G3B3 470.1 a
296.6 b
247.9 c
313.8 e
293.5 f
0.0 g
-133.2 h
270.1 i
337.1 j
G3MP2
0.0 g
126.7 h
277.1 i
G4 464.8 a
293.6 b
250.8 c
NC
296.2 f
0.0 g
125.1 h
271.9 i
340.8 j
CBS-Q 752.2 a
580.0 b
515.7 c
602.7 e
579.1 f
0.0 g
593.7 j
Group additivity gaw
0.0 g
molecular mechanics MM3
0.0 g
114.0 h
509.2 i

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 388.2 a
281.4 b
346.0 c
456.1 f
0.0 g
173.9 h
283.3 i
452.8 j
567.4 a
392.3 b
260.5 c
318.9 f
0.0 g
165.2 h
267.2 i
405.9 j
567.4 a
392.3 b
260.5 c
318.9 f
0.0 g
165.2 h
267.2 i
405.9 j
617.2 a
418.3 b
271.4 c
330.9 f
0.0 g
165.6 h
291.7 i
402.1 j
517.7 a
341.5 b
268.6 c
327.3 f
0.0 g
150.1 h
286.4 i
378.0 j
515.3 a
339.7 b
268.7 c
326.2 f
0.0 g
149.4 h
288.4 i
377.4 j
524.9 a
343.9 b
265.7 c
322.5 f
0.0 g
147.1 h
292.8 i
376.3 j
523.7 a
343.7 b
256.9 c
316.0 f
0.0 g
145.5 h
273.4 i
374.9 j
520.8 a
341.3 b
256.7 c
314.2 f
0.0 g
144.3 h
276.9 i
373.9 j
508.3 a
334.7 b
257.7 c
313.7 f
0.0 g
270.6 i
365.9 j
521.9 a
340.0 b
309.5 f
0.0 g
141.8 h
531.6 a
347.5 b
254.8 c
312.5 f
0.0 g
145.6 h
373.6 j
519.9 a
342.0 b
266.9 c
322.3 f
0.0 g
145.8 h
291.0 i
378.6 j
525.7 a
343.1 b
253.8 c
310.6 f
0.0 g
142.5 h
274.6 i
369.5 j

0.0 g
518.8 a
340.2 b
264.4 c
319.4 f
0.0 g
142.7 h
377.0 j
526.8 a
343.3 b
253.6 c
310.0 f
0.0 g
141.9 h
275.1 i
369.3 j

0.0 g

0.0 g
142.5 h
274.6 i
520.1 a
0.0 g
  a
  h
  j
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
   
BLYP 434.1 a
316.3 b
326.9 c
388.6 f
0.0 g
318.7 i
392.4 j
533.8 a
369.5 b
244.4 c
282.0 f
0.0 g
147.9 h
255.0 i
352.5 j
533.9 a
369.5 b
244.4 c
282.0 f
0.0 g
147.9 h
352.5 j
579.6 a
388.7 b
245.2 c
281.7 f
0.0 g
145.4 h
266.6 i
338.5 j
508.9 a
337.9 b
248.1 c
282.4 f
0.0 g
138.8 h
265.5 i
320.5 j
507.1 a
336.5 b
248.8 c
282.5 f
0.0 g
138.5 h
268.1 i
320.9 j
512.0 a
336.1 b
241.7 c
275.2 f
0.0 g
135.7 h
265.7 i
317.7 j
520.4 a
343.5 b
233.1 c
269.8 f
0.0 g
138.1 h
319.0 j
517.6 a
340.9 b
233.2 c
269.0 f
0.0 g
136.9 h
249.5 i
318.4 j
504.2 a
334.6 b
240.3 c
274.2 f
0.0 g
253.4 i
311.7 j
521.6 a
341.2 b
266.5 f
0.0 g
528.5 a
346.0 b
232.5 c
267.5 f
0.0 g
318.5 j
506.5 a
336.5 b
250.1 c
284.1 f
0.0 g
138.0 h
273.6 i
327.1 j
524.0 a
343.8 b
231.3 c
266.6 f
0.0 g
136.7 h
248.7 i
316.2 j
  509.8 a
335.5 b
245.1 c
279.5 f
0.0 g
524.2 a
343.2 b
231.5 c
266.6 f
0.0 g
 
NC
NC
509.4 a
0.0 g
524.2 a
0.0 g
B1B95 361.7 a
267.7 b
362.9 c
431.8 f
0.0 g
337.8 i
415.4 j
467.1 a
324.2 b
284.8 c
324.0 f
0.0 g
283.6 i
379.8 j
467.1 a
324.2 b
284.8 c
324.0 f
0.0 g
283.6 i
379.8 j
508.3 a
342.2 b
285.3 c
324.3 f
0.0 g
290.9 i
365.0 j
425.0 a
280.4 b
287.6 c
323.2 f
0.0 g
299.2 i
343.7 j
425.0 a
280.4 b
287.6 c
323.2 f
0.0 g
269.5 i
343.7 j
426.8 a
278.7 b
283.1 c
317.8 f
0.0 g
292.9 i
341.5 j
431.5 a
283.1 b
276.5 c
314.1 f
0.0 g
275.7 i
343.2 j
428.1 a
280.4 b
276.3 c
312.6 f
0.0 g
279.4 i
342.1 j
414.2 a
273.6 b
280.2 c
315.0 f
0.0 g
279.9 i
335.0 j
427.4 a
277.9 b
309.9 f
0.0 g
441.3 a
287.3 b
275.7 c
311.4 f
0.0 g
343.1 j
419.3 a
277.4 b
288.9 c
323.4 f
0.0 g
298.2 i
347.9 j
431.2 a
281.1 b
275.8 c
311.6 f
0.0 g
287.8 i
340.6 j
  421.9 a
276.9 b
285.9 c
320.5 f
0.0 g
347.0 j
431.3 a
280.7 b
275.8 c
0.0 g
139.4 h
340.6 j
 
0.0 g
287.6 i

0.0 g

0.0 g
B3LYP 417.9 a
305.9 b
347.9 c
416.8 f
0.0 g
329.2 i
416.2 j
532.2 a
368.9 b
264.5 c
305.0 f
0.0 g
273.6 i
374.9 j
532.3 a
368.9 b
264.5 c
305.0 f
0.0 g
156.1 h
273.6 i
374.9 j
577.2 a
388.6 b
267.2 c
307.1 f
0.0 g
153.7 h
287.4 i
362.8 j
499.6 a
332.0 b
269.7 c
307.1 f
0.0 g
285.9 i
343.5 j
497.6 a
330.4 b
270.2 c
306.9 f
0.0 g
145.4 h
288.4 i
343.6 j
503.4 a
331.0 b
264.1 c
300.8 f
0.0 g
142.8 h
287.8 i
341.1 j
511.2 a
337.4 b
255.4 c
295.0 f
0.0 g
144.4 h
267.2 i
341.9 j
508.3 a
334.8 b
255.5 c
294.0 f
0.0 g
143.1 h
271.5 i
341.1 j
495.1 a
328.7 b
261.2 c
297.7 f
0.0 g
143.4 h
272.8 i
334.1 j
511.7 a
334.9 b
291.4 f
0.0 g
271.6 i
519.5 a
340.5 b
254.8 c
292.7 f
0.0 g
144.3 h
519.6 i
341.3 j
498.3 a
331.1 b
271.2 c
307.9 f
0.0 g
144.3 h
293.3 i
348.9 j
514.5 a
337.6 b
253.8 c
291.8 f
0.0 g
142.8 h
270.8 i
338.8 j

0.0 g
502.5 a
331.0 b
267.0 c
303.9 f
0.0 g
142.1 h
347.5 j
515.0 a
337.3 b
253.9 c
291.6 f
0.0 g
142.2 h
272.1 i
338.8 j

0.0 g

0.0 g
142.8 h
270.8 i
502.6 a
0.0 g
515.0 a
0.0 g
B3LYPultrafine   532.2 a
368.9 b
264.5 c
305.0 f
0.0 g
    499.6 a
332.0 b
269.9 c
307.0 f
0.0 g
343.5 j
497.7 a
330.4 b
270.2 c
306.9 f
0.0 g
503.4 a
331.0 b
264.3 c
300.8 f
0.0 g
511.2 a
337.4 b
255.4 c
295.0 f
0.0 g
  495.2 a
297.7 f
0.0 g
511.7 a
334.9 b
291.4 f
0.0 g
519.6 a
340.5 b
254.7 c
292.7 f
0.0 g
498.3 a
331.1 b
271.2 c
307.8 f
0.0 g
348.9 j
514.6 a
337.7 b
253.8 c
291.7 f
0.0 g
270.8 i
338.8 j
  502.5 a
331.0 b
267.0 c
303.9 f
0.0 g
347.5 j
515.0 a
337.3 b
253.8 c
291.6 f
0.0 g
142.2 h
338.8 j
    502.6 a
0.0 g
515.0 a
0.0 g
B3PW91 389.7 a
287.2 b
363.2 c
431.2 f
0.0 g
168.9 h
343.1 i
420.0 j
490.7 a
341.0 b
284.1 c
322.6 f
0.0 g
157.0 h
292.3 i
381.7 j
490.7 a
341.0 b
284.1 c
322.6 f
0.0 g
157.0 h
292.3 i
381.7 j
535.5 a
361.0 b
284.3 c
322.7 f
0.0 g
154.4 h
301.7 i
367.0 j
455.3 a
301.7 b
286.9 c
322.4 f
0.0 g
146.2 h
299.8 i
346.4 j
453.0 a
299.9 b
287.0 c
321.9 f
0.0 g
145.7 h
302.0 i
346.2 j
457.1 a
300.1 b
282.9 c
317.6 f
0.0 g
143.5 h
302.7 i
344.7 j
463.8 a
305.6 b
275.7 c
313.1 f
0.0 g
144.8 h
285.8 i
346.1 j
460.5 a
302.9 b
275.6 c
311.7 f
0.0 g
143.4 h
289.5 i
345.0 j
448.8 a
297.5 b
279.4 c
314.4 f
0.0 g
288.2 i
338.4 j
460.9 a
301.3 b
309.2 f
0.0 g
471.8 a
308.7 b
274.8 c
310.4 f
0.0 g
345.2 j
451.8 a
299.6 b
288.4 c
323.0 f
0.0 g
144.2 h
306.7 i
351.2 j
465.0 a
304.6 b
274.0 c
309.5 f
0.0 g
142.8 h
287.4 i
342.7 j
  455.0 a
299.5 b
285.5 c
320.3 f
0.0 g
306.7 i
465.0 a
304.2 b
274.1 c
309.4 f
0.0 g
 
0.0 g
142.8 h
287.4 i
455.6 a
0.0 g
464.9 a
0.0 g
mPW1PW91 382.4 a
282.6 b
371.8 c
441.8 f
0.0 g
171.1 h
349.6 i
428.2 j
485.3 a
337.7 b
292.7 c
331.9 f
0.0 g
159.1 h
306.6 i
389.6 j
485.3 a
337.7 b
292.7 c
332.0 f
0.0 g
159.1 h
389.6 j
530.9 a
358.3 b
292.7 c
332.0 f
0.0 g
310.4 i
374.8 j
449.0 a
297.5 b
295.0 c
331.3 f
0.0 g
147.9 h
313.5 i
353.9 j
446.6 a
295.7 b
295.1 c
330.7 f
0.0 g
147.3 h
315.7 i
353.6 j
451.2 a
296.0 b
290.8 c
326.2 f
0.0 g
145.0 h
316.4 i
351.9 j
457.0 a
301.2 b
284.0 c
322.0 f
0.0 g
146.2 h
299.5 i
353.3 j
453.8 a
298.5 b
283.8 c
320.6 f
0.0 g
144.8 h
298.1 i
352.1 j
442.2 a
293.2 b
287.6 c
323.2 f
0.0 g
296.6 i
345.9 j
454.0 a
296.7 b
317.8 f
0.0 g
465.6 a
304.6 b
282.8 c
319.1 f
0.0 g
352.4 j
445.6 a
295.6 b
296.4 c
331.6 f
0.0 g
145.6 h
320.3 i
358.3 j
458.4 a
300.3 b
282.1 c
318.2 f
0.0 g
144.1 h
295.9 i
349.8 j
  448.8 a
295.3 b
293.3 c
328.6 f
0.0 g
357.0 j
458.6 a
299.9 b
282.1 c
318.0 f
0.0 g
349.7 j
 
0.0 g
144.1 h
295.9 i
449.5 a
0.0 g
458.6 a
0.0 g
M06-2X 373.2 a
266.7 b
440.3 f
0.0 g
426.0 j
494.0 a
334.2 b
324.2 f
0.0 g
386.8 j
494.0 a
334.2 b
324.2 f
0.0 g
159.4 h
386.8 j
537.0 a
352.7 b
328.3 f
0.0 g
377.2 j
449.9 a
285.6 b
323.8 f
0.0 g
148.8 h
354.1 j
447.3 a
283.6 b
323.2 f
0.0 g
353.9 j
451.5 a
283.9 b
318.1 f
0.0 g
351.9 j
454.4 a
287.8 b
313.7 f
0.0 g
353.0 j
451.1 a
285.3 b
312.1 f
0.0 g
352.0 j
439.0 a
279.6 b
312.4 f
0.0 g
342.3 j

0.0 g
463.7 a
292.0 b
310.2 f
0.0 g
352.2 j
445.0 a
282.9 b
323.6 f
0.0 g
357.6 j
455.0 a
287.7 b
308.3 f
0.0 g
348.5 j
  447.0 a
282.2 b
320.5 f
0.0 g
357.0 j
454.7 a
287.5 b
307.9 f
0.0 g
348.3 j
    447.1 a
0.0 g
453.6 a
0.0 g
PBEPBE 393.5 a
289.3 b
357.2 c
417.4 f
0.0 g
163.7 h
347.3 i
404.5 j
475.8 a
330.3 b
277.7 c
312.4 f
0.0 g
150.5 h
366.5 j
475.8 a
330.3 b
277.7 c
312.4 f
0.0 g
150.5 h
366.5 j
523.5 a
351.2 b
275.2 c
309.4 f
0.0 g
147.8 h
293.2 i
349.4 j
447.0 a
295.5 b
278.4 c
309.6 f
0.0 g
140.6 h
291.5 i
329.4 j
444.7 a
293.8 b
278.6 c
309.4 f
0.0 g
140.1 h
293.9 i
329.5 j
448.4 a
292.9 b
272.8 c
303.4 f
0.0 g
137.6 h
292.9 i
327.0 j
454.3 a
298.9 b
266.7 c
300.0 f
0.0 g
139.6 h
276.3 i
329.1 j
451.1 a
296.1 b
266.5 c
0.0 g
138.2 h
280.3 i
328.1 j
438.7 a
290.5 b
272.1 c
303.2 f
0.0 g
281.9 i
322.3 j
451.9 a
294.5 b
296.2 f
0.0 g
463.0 a
301.8 b
265.7 c
297.2 f
0.0 g
328.8 j
441.6 a
292.5 b
279.9 c
310.7 f
0.0 g
139.0 h
299.0 i
334.8 j
455.1 a
297.6 b
265.0 c
296.6 f
0.0 g
137.5 h
278.8 i
326.3 j
  445.0 a
292.0 b
276.0 c
307.1 f
0.0 g
136.9 h
333.3 j
455.0 a
296.8 b
265.2 c
296.6 f
0.0 g
326.3 j
 
0.0 g
137.5 h
278.8 i
445.2 a
0.0 g
455.0 a
0.0 g
PBEPBEultrafine   475.7 a
330.2 b
277.7 c
312.4 f
0.0 g
    447.0 a
295.5 b
278.4 c
309.7 f
0.0 g
329.4 j
444.7 a
293.8 b
278.6 c
309.4 f
0.0 g
448.4 a
293.0 b
272.8 c
303.4 f
0.0 g
454.3 a
298.9 b
266.6 c
300.0 f
0.0 g
  438.7 a
303.2 f
0.0 g
451.9 a
294.5 b
296.2 f
0.0 g
463.0 a
301.9 b
265.7 c
297.1 f
0.0 g
441.5 a
292.5 b
279.9 c
310.8 f
0.0 g
334.8 j
455.1 a
297.6 b
265.0 c
296.6 f
0.0 g
326.2 j
  444.9 a
292.0 b
276.0 c
307.1 f
0.0 g
333.3 j
454.9 a
296.8 b
265.1 c
296.6 f
0.0 g
326.3 j
    445.2 a
0.0 g
455.0 a
0.0 g
PBE1PBE 376.5 a
278.6 b
377.5 c
447.1 f
0.0 g
430.8 j
476.7 a
331.8 b
297.1 c
335.8 f
0.0 g
391.3 j
476.7 a
331.8 b
297.1 c
335.8 f
0.0 g
391.3 j
523.7 a
353.4 b
297.1 c
335.8 f
0.0 g
376.6 j
440.3 a
291.3 b
299.4 c
335.1 f
0.0 g
148.1 h
312.3 i
355.2 j
440.3 a
291.3 b
299.4 c
335.1 f
0.0 g
355.2 j
442.4 a
289.7 b
295.1 c
329.7 f
0.0 g
353.1 j
447.5 a
294.6 b
288.3 c
325.7 f
0.0 g
354.5 j
444.3 a
291.9 b
288.1 c
324.2 f
0.0 g
353.2 j
432.3 a
286.3 b
292.2 c
327.1 f
0.0 g
347.2 j
444.3 a
289.9 b
321.5 f
0.0 g
456.2 a
298.0 b
287.3 c
322.9 f
0.0 g
353.9 j
436.5 a
289.1 b
300.4 c
334.9 f
0.0 g
359.2 j
448.3 a
293.3 b
286.6 c
322.1 f
0.0 g
351.1 j
  439.5 a
288.8 b
297.3 c
331.9 f
0.0 g
358.0 j
448.4 a
292.8 b
286.7 c
321.9 f
0.0 g
351.1 j
    440.2 a
0.0 g
448.4 a
0.0 g
HSEh1PBE 382.2 a
281.8 b
374.8 c
444.4 f
0.0 g
428.9 j
485.1 a
337.1 b
293.7 c
332.7 f
0.0 g
159.7 h
301.7 i
389.2 j
485.1 a
337.1 b
293.7 c
332.7 f
0.0 g
389.2 j
530.8 a
357.7 b
294.1 c
333.0 f
0.0 g
374.7 j
446.8 a
295.3 b
296.3 c
332.3 f
0.0 g
148.2 h
309.0 i
353.0 j
444.3 a
293.4 b
296.4 c
331.7 f
0.0 g
352.8 j
449.1 a
293.8 b
291.9 c
326.9 f
0.0 g
145.2 h
312.0 i
454.6 a
298.9 b
284.7 c
322.5 f
0.0 g
352.2 j
451.4 a
296.2 b
284.6 c
321.1 f
0.0 g
351.1 j
439.0 a
290.6 b
288.8 c
324.0 f
0.0 g
344.7 j
451.6 a
294.4 b
318.3 f
0.0 g
463.5 a
302.4 b
283.7 c
319.7 f
0.0 g
351.6 j
443.0 a
293.1 b
297.3 c
332.2 f
0.0 g
357.2 j
455.5 a
297.8 b
282.7 c
318.6 f
0.0 g
144.2 h
296.5 i
348.4 j
  446.2 a
293.0 b
294.2 c
329.3 f
0.0 g
356.0 j
455.6 a
297.4 b
282.8 c
318.5 f
0.0 g
348.4 j
    446.8 a
0.0 g
455.6 a
0.0 g
TPSSh 386.0 a
283.2 b
355.7 c
423.8 f
0.0 g
482.3 a
334.1 b
277.3 c
316.9 f
0.0 g
372.7 j
482.3 a
334.1 b
277.3 c
316.9 f
0.0 g
372.7 j
525.1 a
352.7 b
275.7 c
315.6 f
0.0 g
355.5 j
446.4 a
294.9 b
279.1 c
316.4 f
0.0 g
143.1 h
335.6 j
444.2 a
293.3 b
279.3 c
316.0 f
0.0 g
335.6 j
448.2 a
293.2 b
274.9 c
311.4 f
0.0 g
140.4 h
333.9 j
453.9 a
298.5 b
268.7 c
307.4 f
0.0 g
335.6 j
450.6 a
295.8 b
268.6 c
306.3 f
0.0 g
438.7 a
290.4 b
271.3 c
308.3 f
0.0 g
140.1 h
327.3 j
450.2 a
293.7 b
303.5 f
0.0 g
463.6 a
302.5 b
267.2 c
304.3 f
0.0 g
441.8 a
292.5 b
280.5 c
317.0 f
0.0 g
340.4 j
455.2 a
297.7 b
266.7 c
303.8 f
0.0 g
139.8 h
332.0 j

0.0 g
444.6 a
292.0 b
277.4 c
313.9 f
0.0 g
338.9 j
455.4 a
297.3 b
266.6 c
303.5 f
0.0 g
332.0 j

0.0 g
  445.2 a
0.0 g
455.4 a
0.0 g
wB97X-D 376.8 a
282.4 b
370.5 c
443.7 f
0.0 g
488.7 a
343.6 b
290.3 c
330.5 f
0.0 g
488.7 a
343.6 b
290.3 c
330.5 f
0.0 g
160.2 h
394.5 j
528.8 a
361.3 b
293.6 c
333.5 f
0.0 g
452.1 a
305.2 b
332.1 f
0.0 g
149.1 h
364.6 j
450.0 a
303.6 b
331.5 f
0.0 g
454.8 a
304.2 b
326.6 f
0.0 g
146.3 h
362.9 j
459.9 a
308.8 b
321.0 f
0.0 g
456.7 a
306.3 b
319.5 f
0.0 g
145.4 h
361.4 j
443.6 a
300.4 b
322.7 f
0.0 g
455.7 a
303.9 b
316.5 f
0.0 g
466.5 a
310.7 b
318.0 f
0.0 g
146.9 h
361.0 j
447.5 a
303.1 b
326.2 f
0.0 g
145.9 h
362.5 j
458.7 a
306.4 b
316.4 f
0.0 g
143.9 h
358.0 j

0.0 g
450.3 a
302.5 b
328.2 f
0.0 g
458.6 a
306.1 b
316.1 f
0.0 g
143.5 h
358.0 j

0.0 g
    a 458.6 a
0.0 g
B97D3 442.2 a
318.5 b
408.9 f
0.0 g
533.8 a
367.3 b
266.2 c
303.8 f
0.0 g
152.5 h
366.8 j
533.8 a
367.3 b
303.8 f
0.0 g
580.4 a
387.4 b
302.6 f
0.0 g
501.8 a
328.3 b
268.1 c
303.1 f
0.0 g
143.1 h
328.9 j
499.5 a
326.5 b
302.9 f
0.0 g
503.8 a
326.3 b
263.2 c
297.5 f
0.0 g
140.3 h
327.0 j
510.0 a
332.3 b
294.0 f
0.0 g
506.8 a
329.5 b
257.4 c
293.1 f
0.0 g
140.9 h
328.1 j
496.6 a
324.5 b
294.6 f
0.0 g
508.4 a
328.4 b
254.7 c
289.6 f
0.0 g
140.1 h
324.0 j
518.9 a
336.0 b
255.4 c
290.4 f
0.0 g
142.0 h
328.2 j
498.9 a
326.3 b
304.9 f
0.0 g
512.0 a
331.9 b
254.2 c
289.4 f
0.0 g
140.9 h
324.1 j

0.0 g
502.0 a
325.7 b
301.0 f
0.0 g
512.3 a
331.2 b
254.3 c
289.2 f
0.0 g
140.2 h
324.1 j
    502.3 a
0.0 g

0.0 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 452.1 a
310.5 b
267.6 c
416.9 f
0.0 g
153.3 h
184.4 i
430.2 j
562.5 a
372.8 b
234.1 c
315.3 f
0.0 g
153.6 h
398.0 j
562.5 a
372.8 b
234.1 c
315.3 f
0.0 g
153.6 h
398.0 j
605.4 a
391.0 b
322.9 f
0.0 g
151.7 h
392.0 j
486.7 a
306.9 b
286.1 c
355.8 f
0.0 g
151.4 h
384.8 j
483.7 a
305.0 b
286.3 c
356.9 f
0.0 g
150.7 h
383.9 j
491.9 a
307.2 b
284.4 c
353.1 f
0.0 g
381.5 j
479.7 a
302.4 b
279.7 c
349.0 f
0.0 g
148.8 h
383.3 j
474.1 a
298.5 b
279.0 c
347.9 f
0.0 g
147.1 h
380.8 j
456.8 a
292.7 b
286.1 c
352.6 f
0.0 g
147.6 h
376.2 j
469.0 a
297.2 b
349.4 f
0.0 g
  a
  b
  f
478.3 a
304.8 b
288.3 c
356.8 f
0.0 g
147.7 h
295.0 i
387.0 j
475.6 a
302.6 b
284.5 c
350.9 f
0.0 g
147.8 h
383.2 j
  480.2 a
305.3 b
288.7 c
355.1 f
0.0 g
146.2 h
388.3 j
475.0 a
301.3 b
285.0 c
349.5 f
0.0 g
146.6 h
382.6 j
 
0.0 g
147.8 h
481.1 a
0.0 g
474.8 a
0.0 g
MP2=FULL 451.9 a
310.4 b
268.0 c
417.2 f
0.0 g
153.5 h
430.3 j
561.8 a
372.2 b
234.3 c
315.5 f
0.0 g
153.5 h
397.8 j
561.8 a
372.2 b
234.3 c
315.5 f
0.0 g
153.5 h
397.8 j
604.4 a
390.3 b
323.0 f
0.0 g
151.6 h
391.8 j
483.6 a
305.2 b
286.9 c
356.0 f
0.0 g
151.6 h
290.9 i
384.7 j
480.4 a
303.2 b
286.8 c
357.1 f
0.0 g
150.9 h
383.7 j
488.6 a
305.4 b
284.7 c
353.2 f
0.0 g
148.4 h
381.0 j
476.9 a
300.6 b
281.2 c
350.1 f
0.0 g
149.2 h
383.5 j
470.7 a
296.4 b
280.3 c
348.9 f
0.0 g
147.4 h
380.9 j
436.9 a
281.2 b
291.1 c
356.7 f
0.0 g
375.1 j
465.6 a
295.3 b
351.1 f
0.0 g
  a
  b
  f
477.4 a
304.0 b
288.6 c
356.8 f
0.0 g
147.8 h
386.5 j
470.3 a
298.8 b
286.0 c
352.2 f
0.0 g
148.3 h
382.8 j

0.0 g
475.1 a
302.2 b
289.3 c
355.3 f
0.0 g
387.9 j
468.4 a
296.9 b
289.7 c
351.7 f
0.0 g
384.4 j
 
NC
475.6 a
0.0 g
467.0 a
0.0 g
MP3         479.0 a
306.4 b
280.8 c
329.9 f
0.0 g
140.4 h
371.7 j
  451.0 a
274.0 b
243.8 c
293.7 f
0.0 g
333.9 j
     
NC
NC
NC
NC
NC
NC
NC
NC

NC
          NC  
MP3=FULL   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
476.1 a
304.8 b
281.2 c
330.1 f
0.0 g
140.6 h
371.6 j
NC
NC
NC
NC
483.0 a
307.5 b
279.0 c
328.8 f
0.0 g
138.5 h
368.6 j
NC
NC
NC
NC
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
NC
    NC
NC
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
         
B2PLYP 427.4 a
305.4 b
323.1 c
420.5 f
0.0 g
425.2 j
545.8 a
372.2 b
254.8 c
310.4 f
0.0 g
386.4 j
545.8 a
372.2 b
254.8 c
310.4 f
0.0 g
386.4 j
591.2 a
392.2 b
259.1 c
314.7 f
0.0 g
376.5 j
499.1 a
325.6 b
274.6 c
324.7 f
0.0 g
146.8 h
360.0 j
496.8 a
323.8 b
274.7 c
324.8 f
0.0 g
359.8 j
503.3 a
325.0 b
270.2 c
319.4 f
0.0 g
357.2 j
503.8 a
327.2 b
262.9 c
314.3 f
0.0 g
358.2 j
500.2 a
324.4 b
262.6 c
313.1 f
0.0 g
356.9 j
486.1 a
318.6 b
268.0 c
316.5 f
0.0 g
350.5 j
500.8 a
324.0 b
0.0 g
  a
  b
  c
  f
  j
495.5 a
324.2 b
275.7 c
325.0 f
0.0 g
363.9 j
505.1 a
327.7 b
262.8 c
312.1 f
0.0 g
143.1 h
355.7 j
  498.4 a
324.1 b
273.0 c
321.5 f
0.0 g
363.1 j
505.3 a
327.1 b
311.4 f
0.0 g
355.4 j
    499.7 a
0.0 g
505.3 a
0.0 g
B2PLYP=FULL 427.3 a
305.4 b
323.2 c
420.6 f
0.0 g
425.3 j
545.6 a
372.0 b
254.8 c
310.5 f
0.0 g
386.3 j
545.6 a
372.0 b
254.8 c
310.5 f
0.0 g
386.3 j
590.9 a
392.0 b
259.1 c
314.7 f
0.0 g
376.5 j
498.3 a
325.1 b
274.7 c
324.7 f
0.0 g
360.0 j
495.9 a
323.4 b
274.8 c
324.8 f
0.0 g
359.7 j
502.4 a
324.5 b
270.3 c
319.4 f
0.0 g
357.1 j
503.0 a
326.8 b
263.2 c
314.5 f
0.0 g
358.2 j
499.2 a
323.8 b
262.9 c
313.4 f
0.0 g
356.9 j
480.5 a
315.4 b
269.3 c
317.6 f
0.0 g
350.1 j
500.0 a
323.5 b
311.6 f
0.0 g
  a
  b
  c
  f
  j
495.2 a
324.0 b
275.8 c
325.0 f
0.0 g
363.8 j
503.6 a
326.7 b
263.1 c
312.4 f
0.0 g
355.6 j
  496.9 a
323.2 b
273.1 c
321.6 f
0.0 g
363.0 j
  a
  b
  c
  f
  j
    498.0 a
0.0 g
  a
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
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
             
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD
NC
540.2 a
363.0 b
218.9 c
277.4 f
0.0 g
135.9 h
370.2 j
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
478.3 a
305.2 b
264.0 c
316.7 f
0.0 g
135.1 h
359.7 j
485.4 a
307.7 b
262.4 c
314.2 f
0.0 g
133.6 h
358.1 j
NC
NC
NC
NC
NC
NC
467.7 a
298.2 b
255.7 c
307.7 f
0.0 g
131.3 h
356.0 j
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
         
QCISD(T)=FULL         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
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

  c
  f
  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  
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
         
CCSD(T)         486.5 a
309.6 b
267.1 c
317.9 f
0.0 g
135.2 h
358.9 j
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
  NC
NC
NC
NC
NC
NC
NC
NC

0.0 g
357.5 j
    a
  b
  c
  j
         
CCSD(T)=FULL         483.5 a
308.1 b
267.5 c
318.2 f
0.0 g
358.9 j
            NC
NC
NC
476.9 a
306.3 b
318.1 f
0.0 g
358.8 j

0.0 g
 
  c
  j
         
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 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 572.0 a
392.8 b
309.4 c
366.1 f
0.0 g
153.9 h
428.4 j
467.1 a
311.8 b
307.8 c
360.5 f
0.0 g
141.5 h
370.6 i
402.7 j
586.6 a
400.7 b
271.8 c
334.8 f
0.0 g
153.8 h
299.3 i
406.8 j
505.4 a
332.9 b
261.8 c
322.0 f
0.0 g
140.9 h
291.7 i
379.0 j
611.2 a
418.1 b
272.0 c
334.3 f
0.0 g
156.7 h
288.3 i
405.0 j
609.9 a
417.4 b
271.7 c
334.1 f
0.0 g
156.7 h
287.0 i
404.9 j
    527.2 a
253.2 c
310.0 f
0.0 g
142.5 h
369.2 j
density functional LSDA                
NC
BLYP                 523.2 a
267.3 f
0.0 g
B1B95
0.0 g
363.3 i

0.0 g
366.7 i
            431.9 a
311.3 f
0.0 g
B3LYP 516.5 a
355.8 b
293.9 c
331.2 f
0.0 g
140.1 h
351.8 i
381.7 j
448.7 a
301.5 b
297.3 c
331.6 f
0.0 g
134.4 h
353.5 i
363.3 j
543.2 a
369.4 b
267.7 c
309.1 f
0.0 g
142.2 h
303.5 i
368.6 j
486.3 a
322.4 b
264.3 c
303.0 f
0.0 g
137.3 h
347.5 j
552.2 a
379.0 b
268.1 c
309.9 f
0.0 g
143.3 h
285.9 i
363.1 j
551.9 a
378.6 b
267.9 c
309.7 f
0.0 g
143.2 h
285.7 i
362.9 j
    514.4 a
254.5 c
292.2 f
0.0 g
142.7 h
519.3 i
338.9 j
B3LYPultrafine                 514.4 a
292.2 f
0.0 g
B3PW91                 464.9 a
309.9 f
0.0 g
mPW1PW91                 458.5 a
318.5 f
0.0 g
M06-2X                 454.9 a
308.4 f
0.0 g
PBEPBE                 454.8 a
265.5 c
296.9 f
0.0 g
137.4 h
519.7 i
326.3 j
PBEPBEultrafine                 454.8 a
296.9 f
0.0 g
PBE1PBE                 448.5 a
322.2 f
0.0 g
HSEh1PBE                 455.8 a
318.9 f
0.0 g
TPSSh                 455.4 a
304.1 f
0.0 g
wB97X-D 470.8 a
328.1 b
321.1 c
357.6 f
0.0 g
394.9 a
269.1 b
324.1 c
357.1 f
0.0 g
497.1 a
342.8 b
291.8 c
332.5 f
0.0 g
437.3 a
293.3 b
325.2 f
0.0 g
506.5 a
352.7 b
295.2 c
337.6 f
0.0 g
506.2 a
352.4 b
294.9 c
337.4 f
0.0 g
    458.9 a
316.9 f
0.0 g
B97D3                 512.2 a
289.6 f
0.0 g
Moller Plesset perturbation MP2 547.3 a
359.0 b
342.3 f
0.0 g
135.9 h
399.7 j
425.6 a
274.2 b
311.9 c
378.7 f
0.0 g
138.3 h
347.9 i
397.9 j
  a
  b
  f
  h
  a
  b
  f
  h
  i
  j
581.6 a
381.3 b
233.9 c
314.7 f
0.0 g
141.1 h
229.1 i
380.6 j
580.7 a
380.7 b
233.6 c
314.4 f
0.0 g
140.8 h
228.3 i
380.5 j
    473.8 a
285.9 c
351.2 f
0.0 g
148.0 h
383.9 j
MP2=FULL                 463.0 a
354.2 f
0.0 g
MP3                 NC
NC
MP3=FULL                 NC
NC
MP4                
NC
MP4=FULL                 NC
NC
B2PLYP                 504.9 a
312.4 f
0.0 g
B2PLYP=FULL                 501.8 a
313.2 f
0.0 g
Configuration interaction CID                 NC
CISD                
NC
Quadratic configuration interaction QCISD                 NC
Coupled Cluster CCD                 NC
CCSD(T)                
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 g
141.4 h
446.4 i

0.0 g
149.0 h
430.1 i
 
0.0 g
149.0 h
430.1 i
MP2FC// B3LYP/6-31G*  
0.0 g
-108.7 h
302.0 i
     
MP2FC// MP2FC/6-31G*
0.0 g

0.0 g
148.8 h
 
0.0 g
146.1 h
 
MP4// MP2/6-31G*
0.0 g
       
Coupled Cluster CCSD// HF/6-31G*    
0.0 g
 
0.0 g
CCSD(T)// HF/6-31G*    
0.0 g
 
0.0 g
CCSD// MP2FC/6-31G*
0.0 g

0.0 g
     
CCSD(T)// MP2FC/6-31G*
0.0 g

0.0 g
     
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.