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

Isomers of C8H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H5CHCH2 100425 Styrene 0.0 sketch of Styrene
b C8H8 629209 cyclooctatetraene 150.7 sketch of cyclooctatetraene
c C8H8 277101 cubane 475.3 sketch of cubane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
103.8 b
PM3 0.0 a
115.0 b
MNDOd 0.0 a
composite G1 0.0 a
152.2 b
476.6 c
G2MP2 0.0 a
150.3 b
456.7 c
G2 0.0 a
150.5 b
456.7 c
G3 0.0 a
152.4 b
469.7 c
G3B3 0.0 a
148.5 b
463.4 c
G3MP2 0.0 a
150.7 b
474.8 c
G4 0.0 a
149.1 b
459.3 c
molecular mechanics MM3 0.0 a

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 0.0 a
197.0 b
151.6 c
0.0 a
170.1 b
460.7 c
0.0 a
170.1 b
460.7 c
0.0 a
174.0 b
588.5 c
0.0 a
161.2 b
501.4 c
0.0 a
161.4 b
502.5 c
0.0 a
159.1 b
521.0 c
0.0 a
156.0 b
513.3 c
0.0 a
157.0 b
515.6 c
0.0 a
155.0 b
501.7 c
0.0 a
155.7 b
526.0 c
0.0 a
158.9 b
528.7 c
0.0 a
158.4 b
511.3 c
0.0 a
157.2 b
530.6 c

NC
0.0 a
156.0 b
508.9 c
0.0 a
156.6 b
532.2 c

NC
0.0 a
157.2 b
530.7 c

NC

NC
NC
density functional LSDA
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
   
NC

NC
 
NC
   
NC
   
BLYP 0.0 a
190.5 b
259.0 c
0.0 a
162.7 b
438.2 c
0.0 a
162.7 b
438.2 c
0.0 a
167.5 b
568.8 c
0.0 a
164.1 b
510.1 c
0.0 a
163.7 b
509.9 c
0.0 a
159.5 b
524.8 c
0.0 a
155.7 b
527.8 c
0.0 a
529.0 c
0.0 a
510.4 c

NC

NC
0.0 a
160.8 b
505.3 c
0.0 a
157.6 b
546.8 c
  0.0 a
156.8 b
517.2 c

NC
  0.0 a
157.6 b
546.9 c

NC

NC
B1B95 0.0 a
203.5 b
154.6 c
0.0 a
165.2 b
339.9 c
0.0 a
165.2 b
339.9 c
0.0 a
173.7 b
468.9 c
0.0 a
169.9 b
395.7 c
0.0 a
169.4 b
435.1 c
0.0 a
165.8 b
415.9 c
0.0 a
162.7 b
415.0 c
0.0 a
163.4 b
416.0 c
0.0 a
169.3 b
397.8 c

NC

NC
0.0 a
166.2 b
397.9 c
0.0 a
167.6 b
418.2 c
  0.0 a
164.9 b
399.1 c

NC
  0.0 a
167.6 b
418.1 c

NC

NC
B3LYP 0.0 a
197.0 b
221.0 c
0.0 a
166.7 b
423.9 c
0.0 a
166.7 b
423.9 c
0.0 a
172.3 b
552.7 c
0.0 a
167.9 b
488.4 c
0.0 a
167.6 b
488.5 c
0.0 a
163.7 b
503.9 c
0.0 a
160.0 b
506.7 c
0.0 a
160.9 b
508.3 c
0.0 a
159.7 b
491.0 c
0.0 a
522.4 c
0.0 a
161.7 b
525.0 c
0.0 a
164.6 b
486.9 c
0.0 a
162.3 b
525.8 c

NC
0.0 a
161.6 b
499.2 c
0.0 a
161.6 b
526.8 c

NC
0.0 a
162.3 b
525.7 c

NC

NC
B3LYPultrafine  
NC
    0.0 a
488.4 c

NC

NC

NC
 
NC

NC

NC

NC

NC
 
NC
0.0 a
161.5 b
526.8 c
   
NC

NC
B3PW91 0.0 a
202.7 b
179.8 c
0.0 a
167.6 b
358.3 c
0.0 a
167.6 b
358.3 c
0.0 a
173.8 b
489.0 c
0.0 a
169.5 b
425.3 c
0.0 a
169.2 b
425.4 c
0.0 a
165.5 b
437.1 c
0.0 a
162.0 b
438.5 c
0.0 a
163.0 b
439.9 c
0.0 a
425.5 c

NC

NC
0.0 a
165.7 b
421.6 c
0.0 a
165.3 b
454.1 c
  0.0 a
163.8 b
431.0 c

NC
  0.0 a
165.3 b
454.1 c

NC

NC
mPW1PW91 0.0 a
204.2 b
163.9 c
0.0 a
167.6 b
338.7 c
0.0 a
167.6 b
338.7 c
0.0 a
180.8 b
477.3 c
0.0 a
169.7 b
406.1 c
0.0 a
169.5 b
406.3 c
0.0 a
165.7 b
418.9 c
0.0 a
168.7 b
425.4 c
0.0 a
163.6 b
427.0 c
0.0 a
412.8 c

NC

NC
0.0 a
166.0 b
403.1 c
0.0 a
172.2 b
441.4 c
  0.0 a
418.6 c

NC
  0.0 a
172.2 b
447.6 c

NC

NC
M06-2X
NC

NC
0.0 a
155.7 b
374.8 c

NC
0.0 a
162.8 b
439.7 c

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC
   
NC

NC
PBEPBE 0.0 a
238.4 b
197.6 c
0.0 a
163.2 b
345.0 c
0.0 a
163.1 b
344.9 c
0.0 a
169.2 b
481.5 c
0.0 a
165.7 b
421.5 c
0.0 a
165.4 b
421.2 c
0.0 a
160.8 b
433.4 c
0.0 a
157.7 b
432.5 c
0.0 a
158.6 b
433.6 c
0.0 a
158.3 b
418.0 c

  c

NC
0.0 a
161.9 b
414.1 c
0.0 a
160.9 b
447.5 c
  0.0 a
425.3 c

NC
  0.0 a
160.9 b
447.7 c

NC

NC
PBEPBEultrafine  
NC
    0.0 a
421.5 c

NC

NC

NC
 
NC

NC

NC

NC

NC
 
NC

NC
   
NC

NC
PBE1PBE
NC

NC

NC

NC
0.0 a
169.6 b
401.1 c

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC
   
NC

NC
HSEh1PBE
NC
0.0 a
167.4 b
347.8 c

NC

NC
0.0 a
169.2 b
414.0 c

NC
0.0 a
165.0 b
426.9 c

NC

NC

NC

NC

NC

NC
0.0 a
165.1 b
442.8 c
 
NC

NC
   
NC

NC
TPSSh
NC

NC

NC

NC
0.0 a
170.2 b
424.3 c

NC
0.0 a
166.0 b
435.9 c

NC

NC
0.0 a
169.3 b
422.6 c

NC

NC

NC
0.0 a
166.9 b
450.5 c

NC

NC

NC

NC
 
NC

NC
wB97X-D
NC

NC

  b
  c

NC

  b
  c

NC

  b
  c

NC

  b
  c

NC

NC

  b
  c

  b
  c

  b
  c

NC

NC

  b
  c

NC
 
NC

NC
B97D3
NC

  b
  c

NC

NC
0.0 a
161.6 b
500.4 c

NC
0.0 a
157.1 b
512.5 c

NC

  b
  c

NC

  b
  c

  b
  c

NC

  b
  c

NC

NC

  b
  c

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
Moller Plesset perturbation MP2 0.0 a
187.5 b
271.5 c
0.0 a
158.9 b
467.6 c
0.0 a
158.9 b
467.6 c
0.0 a
161.6 b
586.2 c

  b
  c
0.0 a
174.1 b
464.4 c
0.0 a
168.3 b
486.7 c

  b
  c
0.0 a
168.7 b
452.0 c
0.0 a
426.7 c

NC
0.0 a
485.4 c
0.0 a
172.9 b
452.7 c

  b
  c
 
  c

NC
 
  b

NC
 
MP2=FULL
NC
0.0 a
159.2 b
466.6 c

  b
  c
0.0 a
161.8 b
584.5 c
0.0 a
174.4 b
458.5 c
0.0 a
174.8 b
457.1 c
0.0 a
169.0 b
479.4 c
0.0 a
168.4 b
451.4 c
0.0 a
169.2 b
447.2 c

NC

NC

NC
0.0 a
173.4 b
452.0 c

  c
 
NC

NC
 
  c

NC
 
MP3         0.0 a
453.5 c
                               
MP3=FULL         0.0 a
152.9 b
446.4 c
  0.0 a
149.5 b
467.3 c
                           
B2PLYP
NC

NC

NC

NC
0.0 a
168.1 b
482.7 c

NC

NC

NC

NC

NC

NC

NC

NC

  b
  c
 
NC
         
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC
         
Configuration interaction CID  
NC
   
  b
  c
                               
CISD  
NC
   
  b
  c
                               
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   0.0 a
439.0 c

NC

NC

  c

  c
 
NC

NC
     
NC
               
Coupled Cluster CCD  
NC

NC

NC

NC

NC
 
NC
       
NC
               
CCSD(T)        
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

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 0.0 a
180.7 b
528.7 c
0.0 a
167.3 b
422.4 c
0.0 a
173.0 b
547.3 c
0.0 a
158.2 b
478.9 c
0.0 a
176.3 b
576.9 c
0.0 a
176.4 b
573.9 c
   
  b
  c
density functional BLYP                
NC
B1B95 0.0 a
182.5 b
376.9 c
0.0 a
177.6 b
299.6 c
           
NC
B3LYP 0.0 a
179.6 b
473.1 c
0.0 a
174.6 b
411.9 c
0.0 a
171.5 b
507.8 c
0.0 a
165.3 b
464.8 c
0.0 a
175.8 b
517.0 c
0.0 a
175.8 b
517.1 c
    0.0 a
162.2 b
525.6 c
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                 0.0 a
160.7 b
447.8 c
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D
NC

NC

NC

NC

NC

NC
   
NC
B97D3                
NC
Moller Plesset perturbation MP2 0.0 a
169.5 b
520.2 c
0.0 a
178.1 b
378.3 c
0.0 a
150.3 b
530.6 c
0.0 a
164.1 b
425.5 c
0.0 a
160.0 b
555.7 c
0.0 a
160.0 b
553.8 c
   
  b
  c
MP2=FULL                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC

Single point energy calculations (select basis sets)
aug-cc-pVDZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 0.0 a
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.