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

Isomers of CFN

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CNF 866495150 iso cyanogen fluoride   sketch of iso cyanogen fluoride
b FCN 1495507 Cyanogen fluoride 0.0 sketch of Cyanogen fluoride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
composite G1 265.3 a
0.0 b
G2MP2 258.5 a
0.0 b
G2 261.2 a
0.0 b
G3 263.8 a
0.0 b
G3B3 290.1 a
0.0 b
G3MP2
0.0 b
G4 287.0 a
0.0 b
CBS-Q 314.9 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 202.0 a
0.0 b
276.5 a
0.0 b
276.5 a
0.0 b
275.4 a
0.0 b

0.0 b
300.3 a
0.0 b
296.2 a
0.0 b
301.3 a
0.0 b
NC 301.4 a
0.0 b
302.9 a
0.0 b
300.9 a
0.0 b
295.3 a
0.0 b
300.3 a
0.0 b
301.6 a
0.0 b
297.4 a
0.0 b
301.4 a
0.0 b
NC
0.0 b
301.4 a
0.0 b
density functional LSDA 244.3 a
0.0 b
281.5 a
0.0 b
281.5 a
0.0 b
274.2 a
0.0 b
284.0 a
0.0 b
284.0 a
0.0 b
278.0 a
0.0 b
290.0 a
0.0 b
290.0 a
0.0 b
284.6 a
0.0 b
NC NC 279.2 a
0.0 b
285.5 a
0.0 b
  281.1 a
0.0 b
NC  
0.0 b
 
BLYP 222.2 a
0.0 b
263.6 a
0.0 b
263.6 a
0.0 b
256.0 a
0.0 b
272.9 a
0.0 b
272.9 a
0.0 b
267.1 a
0.0 b
278.0 a
0.0 b
NC 275.9 a
0.0 b
NC NC 267.4 a
0.0 b
276.8 a
0.0 b
  NC 276.6 a
0.0 b
 
0.0 b
 
B1B95 232.6 a
0.0 b
288.4 a
0.0 b
288.4 a
0.0 b
287.2 a
0.0 b
287.8 a
0.0 b
298.9 a
0.0 b
294.9 a
0.0 b
303.2 a
0.0 b
303.2 a
0.0 b
287.7 a
0.0 b
NC NC 294.4 a
0.0 b
287.8 a
0.0 b
  285.2 a
0.0 b
288.3 a
0.0 b
 
0.0 b
 
B3LYP 224.0 a
0.0 b
273.6 a
0.0 b
273.6 a
0.0 b
268.0 a
0.0 b
284.4 a
0.0 b
284.4 a
0.0 b
279.3 a
0.0 b
288.9 a
0.0 b
NC 286.2 a
0.0 b
NC 288.4 a
0.0 b
278.9 a
0.0 b
287.3 a
0.0 b
NC 281.6 a
0.0 b
287.6 a
0.0 b
NC
0.0 b
 
B3LYPultrafine   NC     284.4 a
0.0 b
NC NC NC     NC NC NC NC   NC 287.6 a
0.0 b
     
B3PW91 229.0 a
0.0 b
276.0 a
0.0 b
276.0 a
0.0 b
271.0 a
0.0 b
285.2 a
0.0 b
285.2 a
0.0 b
280.8 a
0.0 b
289.9 a
0.0 b
NC 286.7 a
0.0 b
NC NC 280.9 a
0.0 b
287.1 a
0.0 b
  NC 287.4 a
0.0 b
 
0.0 b
 
mPW1PW91 229.0 a
0.0 b
277.8 a
0.0 b
277.8 a
0.0 b
272.8 a
0.0 b
287.0 a
0.0 b
287.0 a
0.0 b
282.6 a
0.0 b
291.4 a
0.0 b
NC 288.4 a
0.0 b
NC NC 282.8 a
0.0 b
288.4 a
0.0 b
  NC NC  
0.0 b
 
M06-2X NC NC 276.5 a
0.0 b
NC 285.7 a
0.0 b
NC NC NC NC 286.7 a
0.0 b
  NC NC 287.9 a
0.0 b
  NC 288.5 a
0.0 b
     
PBEPBE 231.8 a
0.0 b
269.0 a
0.0 b
269.0 a
0.0 b
262.2 a
0.0 b
275.7 a
0.0 b
275.7 a
0.0 b
270.4 a
0.0 b
280.5 a
0.0 b
NC 277.7 a
0.0 b
NC NC 271.4 a
0.0 b
277.8 a
0.0 b
  NC 277.7 a
0.0 b
 
0.0 b
 
PBEPBEultrafine   NC     275.7 a
0.0 b
NC NC NC     NC NC NC NC   NC NC      
PBE1PBE NC NC NC NC 287.0 a
0.0 b
NC NC NC NC NC NC NC NC NC   NC NC      
HSEh1PBE NC 278.4 a
0.0 b
NC NC 287.4 a
0.0 b
NC 282.8 a
0.0 b
NC NC NC NC NC NC 288.4 a
0.0 b
  NC NC      
TPSSh NC NC NC NC 276.8 a
0.0 b
NC 272.6 a
0.0 b
NC NC 279.4 a
0.0 b
NC NC NC 279.1 a
0.0 b
NC NC NC NC    
wB97X-D NC NC 273.9 a
0.0 b
NC 285.3 a
0.0 b
NC 281.1 a
0.0 b
NC   a NC NC 288.0 a
0.0 b
268.0 a
0.0 b
286.6 a
0.0 b
NC NC 287.2 a
0.0 b
NC    
B97D3 NC 266.9 a
0.0 b
NC NC 276.2 a
0.0 b
NC 271.2 a
0.0 b
NC 280.3 a
0.0 b
NC 280.0 a
0.0 b
279.8 a
0.0 b
NC 278.1 a
0.0 b
NC NC 278.2 a
0.0 b
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-pVTZ
Moller Plesset perturbation MP2 270.6 a
0.0 b
309.6 a
0.0 b
309.6 a
0.0 b
313.1 a
0.0 b
316.6 a
0.0 b
316.6 a
0.0 b
310.7 a
0.0 b
318.1 a
0.0 b
NC 320.2 a
0.0 b
NC 319.1 a
0.0 b
312.0 a
0.0 b
314.7 a
0.0 b
NC 310.5 a
0.0 b
315.1 a
0.0 b
NC
0.0 b
 
MP2=FULL 270.5 a
0.0 b
309.4 a
0.0 b
309.4 a
0.0 b
313.0 a
0.0 b
318.0 a
0.0 b
318.0 a
0.0 b
311.5 a
0.0 b
318.6 a
0.0 b
NC 322.1 a
0.0 b
NC NC 312.4 a
0.0 b
317.3 a
0.0 b
NC 311.1 a
0.0 b
317.6 a
0.0 b
NC
0.0 b
 
MP3         NC     a       NC NC NC NC            
MP3=FULL   NC NC NC 298.2 a
0.0 b
NC 291.6 a
0.0 b
NC NC NC NC NC NC NC   NC NC      
MP4
0.0 b
274.8 a
0.0 b
    293.4 a
0.0 b
      NC
0.0 b
NC NC NC 294.4 a
0.0 b
  NC NC      
MP4=FULL   NC     NC       NC   NC   NC NC   NC NC      
B2PLYP NC NC NC NC 296.0 a
0.0 b
NC NC NC NC 298.3 a
0.0 b
NC NC NC 297.1 a
0.0 b
  NC 297.2 a
0.0 b
     
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC NC NC NC NC   NC NC      
Configuration interaction CID   287.5 a
0.0 b
NC NC 299.7 a
0.0 b
    NC  
0.0 b
                   
CISD   283.3 a
0.0 b
NC NC 298.8 a
0.0 b
    NC  
0.0 b
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-pVTZ
Quadratic configuration interaction QCISD
0.0 b
275.8 a
0.0 b
NC 277.6 a
0.0 b
292.3 a
0.0 b
292.3 a
0.0 b
286.1 a
0.0 b
292.4 a
0.0 b
NC 297.2 a
0.0 b
NC NC 286.1 a
0.0 b
292.8 a
0.0 b
  NC 293.1 a
0.0 b
 
0.0 b
 
QCISD(T)         289.9 a
0.0 b
    NC     NC NC NC NC   NC NC      
QCISD(T)=FULL         NC   NC       NC   NC NC NC NC NC NC    
QCISD(TQ)         NC   NC       NC   NC NC   NC        
QCISD(TQ)=FULL         NC   NC       NC   NC NC   NC        
Coupled Cluster CCD
0.0 b
288.3 a
0.0 b
NC 292.0 a
0.0 b
297.3 a
0.0 b
297.3 a
0.0 b
291.5 a
0.0 b
296.1 a
0.0 b
NC 300.7 a
0.0 b
NC NC 290.6 a
0.0 b
296.0 a
0.0 b
  NC 296.7 a
0.0 b
 
0.0 b
 
CCSD         294.0 a
0.0 b
        298.4 a
0.0 b
NC NC NC 293.9 a
0.0 b
NC NC 294.3 a
0.0 b
NC    
CCSD=FULL         295.7 a
0.0 b
        300.9 a
0.0 b
NC NC NC 297.4 a
0.0 b
NC NC 297.8 a
0.0 b
NC    
CCSD(T)         290.3 a
0.0 b
NC NC NC NC NC NC NC NC 290.6 a
0.0 b
NC NC NC NC
0.0 b
 
CCSD(T)=FULL         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-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 246.8 a
0.0 b
285.7 a
0.0 b
250.5 a
0.0 b
292.9 a
0.0 b
259.5 a
0.0 b
259.7 a
0.0 b
    301.3 a
0.0 b
density functional B1B95
0.0 b

0.0 b
             
B3LYP 230.5 a
0.0 b
261.2 a
0.0 b
234.8 a
0.0 b
268.8 a
0.0 b
251.9 a
0.0 b
252.2 a
0.0 b
    287.6 a
0.0 b
PBEPBE                 278.1 a
0.0 b
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 277.3 a
0.0 b
301.4 a
0.0 b
283.9 a
0.0 b
305.2 a
0.0 b
295.7 a
0.0 b
296.0 a
0.0 b
    316.7 a
0.0 b

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 b
 
0.0 b
 
0.0 b
MP2FC// B3LYP/6-31G*
0.0 b

0.0 b

0.0 b
 
0.0 b
MP2FC// MP2FC/6-31G*    
0.0 b

0.0 b

0.0 b
MP4// HF/6-31G*
0.0 b
 
0.0 b
 
0.0 b
MP4// B3LYP/6-31G*  
0.0 b

0.0 b
 
0.0 b
MP4// MP2/6-31G*    
0.0 b
 
0.0 b
Coupled Cluster CCSD// B3LYP/6-31G*
0.0 b
       
CCSD(T)// B3LYP/6-31G*
0.0 b
       
CCSD// MP2FC/6-31G*      
0.0 b
 
CCSD(T)// MP2FC/6-31G*      
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.