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

Isomers of C9H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C9H8 14867835 spiro[4.4]nona-1,3,6,8-tetraene   sketch of spiro[4.4]nona-1,3,6,8-tetraene
b C9H8 95136 Indene 0.0 sketch of Indene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 165.6 a
0.0 b
composite G1 164.0 a
0.0 b
G2MP2 160.7 a
0.0 b
G2 160.4 a
0.0 b
G3 165.9 a
0.0 b
G3B3 162.4 a
0.0 b
CBS-Q 209.0 a
0.0 b

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-pVTZ daug-cc-pVTZ
hartree fock HF 219.1 a
0.0 b
190.0 a
0.0 b
190.0 a
0.0 b
211.0 a
0.0 b
194.6 a
0.0 b
193.2 a
0.0 b
187.8 a
0.0 b
187.1 a
0.0 b
184.6 a
0.0 b
191.1 a
0.0 b
  185.5 a
0.0 b
188.2 a
0.0 b
186.3 a
0.0 b
  NC
density functional LSDA NC 197.4 a
0.0 b
NC NC 205.0 a
0.0 b
203.9 a
0.0 b
197.3 a
0.0 b
197.6 a
0.0 b
194.4 a
0.0 b
201.0 a
0.0 b
  NC 198.3 a
0.0 b
197.8 a
0.0 b
   
BLYP 210.8 a
0.0 b
186.4 a
0.0 b
186.4 a
0.0 b
202.5 a
0.0 b
196.2 a
0.0 b
194.7 a
0.0 b
188.1 a
0.0 b
190.0 a
0.0 b
186.8 a
0.0 b
192.9 a
0.0 b
  187.7 a
0.0 b
190.5 a
0.0 b
189.0 a
0.0 b
   
B1B95 217.2 a
0.0 b
185.0 a
0.0 b
185.0 a
0.0 b
203.8 a
0.0 b
195.2 a
0.0 b
195.2 a
0.0 b
188.5 a
0.0 b
188.5 a
0.0 b
185.6 a
0.0 b
192.3 a
0.0 b
  188.3 a
0.0 b
189.3 a
0.0 b
188.6 a
0.0 b
   
B3LYP 217.4 a
0.0 b
191.2 a
0.0 b
191.2 a
0.0 b
208.7 a
0.0 b
200.8 a
0.0 b
199.4 a
0.0 b
193.2 a
0.0 b
194.4 a
0.0 b
191.3 a
0.0 b
198.0 a
0.0 b
  192.5 a
0.0 b
195.2 a
0.0 b
193.8 a
0.0 b
193.1 a
0.0 b
 
B3LYPultrafine         200.8 a
0.0 b
             
0.0 b
193.8 a
0.0 b
   
B3PW91 220.6 a
0.0 b
189.6 a
0.0 b
189.6 a
0.0 b
208.1 a
0.0 b
200.0 a
0.0 b
198.5 a
0.0 b
193.3 a
0.0 b
193.6 a
0.0 b
190.7 a
0.0 b
197.3 a
0.0 b
  193.1 a
0.0 b
194.1 a
0.0 b
193.8 a
0.0 b
   
mPW1PW91 222.4 a
0.0 b
190.1 a
0.0 b
190.1 a
0.0 b
209.1 a
0.0 b
200.5 a
0.0 b
199.0 a
0.0 b
193.7 a
0.0 b
194.2 a
0.0 b
191.3 a
0.0 b
198.0 a
0.0 b
  193.8 a
0.0 b
194.6 a
0.0 b
194.5 a
0.0 b
   
M06-2X 214.3 a
0.0 b
184.4 a
0.0 b
184.4 a
0.0 b
200.8 a
0.0 b
191.3 a
0.0 b
189.9 a
0.0 b
184.1 a
0.0 b
184.0 a
0.0 b
181.4 a
0.0 b
189.1 a
0.0 b
  183.7 a
0.0 b
185.6 a
0.0 b
185.3 a
0.0 b
   
PBEPBE 217.5 a
0.0 b
185.8 a
0.0 b
185.8 a
0.0 b
203.7 a
0.0 b
196.6 a
0.0 b
195.2 a
0.0 b
188.9 a
0.0 b
190.2 a
0.0 b
187.0 a
0.0 b
193.4 a
0.0 b
  188.9 a
0.0 b
190.4 a
0.0 b
189.6 a
0.0 b
   
PBEPBEultrafine         196.5 a
0.0 b
              190.3 a
0.0 b
189.5 a
0.0 b
   
PBE1PBE 223.7 a
0.0 b
190.0 a
0.0 b
190.0 a
0.0 b
209.3 a
0.0 b
200.5 a
0.0 b
200.5 a
0.0 b
193.5 a
0.0 b
194.1 a
0.0 b
191.1 a
0.0 b
197.9 a
0.0 b
  193.4 a
0.0 b
194.4 a
0.0 b
  a    
HSEh1PBE 224.4 a
0.0 b
191.9 a
0.0 b
191.9 a
0.0 b
210.5 a
0.0 b
201.7 a
0.0 b
200.2 a
0.0 b
  195.2 a
0.0 b
192.2 a
0.0 b
199.2 a
0.0 b
  194.4 a
0.0 b
195.6 a
0.0 b
195.2 a
0.0 b
   
TPSSh         195.7 a
0.0 b
  188.9 a
0.0 b
    193.2 a
0.0 b
      190.1 a
0.0 b
   
wB97X-D     183.9 a
0.0 b
  192.7 a
0.0 b
  185.7 a
0.0 b
  183.0 a
0.0 b
    184.6 a
0.0 b
185.7 a
0.0 b
184.9 a
0.0 b
184.5 a
0.0 b
 
B97D3   184.9 a
0.0 b
    195.5 a
0.0 b
  188.2 a
0.0 b
  187.0 a
0.0 b
  187.1 a
0.0 b
188.4 a
0.0 b
  189.7 a
0.0 b
188.9 a
0.0 b
 
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 192.7 a
0.0 b
172.0 a
0.0 b
172.0 a
0.0 b
188.3 a
0.0 b
185.9 a
0.0 b
184.8 a
0.0 b
  a 179.1 a
0.0 b
176.8 a
0.0 b
186.5 a
0.0 b
    a 181.9 a
0.0 b
185.1 a
0.0 b
   
MP2=FULL 193.0 a
0.0 b
172.2 a
0.0 b
172.2 a
0.0 b
188.4 a
0.0 b
186.1 a
0.0 b
185.0 a
0.0 b
  a 179.4 a
0.0 b
177.1 a
0.0 b
182.5 a
0.0 b
    a 182.2 a
0.0 b
188.0 a
0.0 b
   
MP3         NC                      
MP3=FULL         176.0 a
0.0 b
  168.1 a
0.0 b
                 
Configuration interaction CID   176.8 a
0.0 b
176.8 a
0.0 b
195.5 a
0.0 b
189.8 a
0.0 b
    182.6 a
0.0 b
               
CISD   176.4 a
0.0 b
176.4 a
0.0 b
195.1 a
0.0 b
189.4 a
0.0 b
    182.1 a
0.0 b
               
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   152.7 a
0.0 b
152.7 a
0.0 b
169.6 a
0.0 b
169.2 a
0.0 b
  a 161.7 a
0.0 b
162.5 a
0.0 b
160.2 a
0.0 b

0.0 b
    a   a      
Coupled Cluster CCD   154.9 a
0.0 b
154.9 a
0.0 b
171.9 a
0.0 b
172.0 a
0.0 b
  a 164.8 a
0.0 b
165.7 a
0.0 b
163.7 a
0.0 b
172.7 a
0.0 b
    a
0.0 b
  a    
CCSD         169.6 a
0.0 b
              a   a      
CCSD=FULL         170.0 a
0.0 b
              a
0.0 b
     
CCSD(T)         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 aug-cc-pVTZ 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 194.9 a
0.0 b
176.5 a
0.0 b
199.3 a
0.0 b
181.1 a
0.0 b
204.9 a
0.0 b
205.0 a
0.0 b
    186.1 a
0.0 b
density functional B3LYP 192.1 a
0.0 b
182.8 a
0.0 b
195.6 a
0.0 b
187.6 a
0.0 b
202.0 a
0.0 b
201.8 a
0.0 b
    193.5 a
0.0 b
PBEPBE                 189.4 a
0.0 b
Moller Plesset perturbation MP2 174.9 a
0.0 b
171.6 a
0.0 b
  a   a 170.9 a
0.0 b
170.7 a
0.0 b
    184.7 a
0.0 b
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.