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

Isomers of C2H2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CCH2 2143693 vinylidene   sketch of vinylidene
b C2H2 74862 Acetylene 0.0 sketch of Acetylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 484.5 a
MNDOd
0.0 b
composite G1 451.1 a
0.0 b
G2MP2 448.3 a
0.0 b
G2 447.1 a
0.0 b
G3 438.6 a
0.0 b
G3B3 438.1 a
0.0 b
G3MP2 241.8 a
0.0 b
G4 426.2 a
0.0 b
CBS-Q 447.1 a
0.0 b
molecular mechanics MM3
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 249.7 a
0.0 b
279.2 a
0.0 b
279.2 a
0.0 b
266.5 a
0.0 b
279.8 a
0.0 b
280.4 a
0.0 b
285.8 a
0.0 b
286.1 a
0.0 b
291.3 a
0.0 b
289.4 a
0.0 b
140.2 a
0.0 b

0.0 b
227.8 a
0.0 b
280.8 a
0.0 b
296.1 a
0.0 b
297.1 a
0.0 b
283.0 a
0.0 b
296.6 a
0.0 b
297.1 a
0.0 b
208.6 a
0.0 b
   
0.0 b

0.0 b
296.6 a
0.0 b
ROHF   NC NC NC NC NC NC NC NC       NC NC NC NC NC NC NC NC          
density functional LSDA NC NC NC NC NC NC NC NC NC NC
0.0 b

0.0 b
399.8 a
0.0 b
NC NC
0.0 b
NC 400.7 a
0.0 b

0.0 b
           
BLYP 436.3 a
0.0 b
434.8 a
0.0 b
434.8 a
0.0 b
428.4 a
0.0 b
422.2 a
0.0 b
423.5 a
0.0 b
425.7 a
0.0 b
431.9 a
0.0 b
437.0 a
0.0 b
433.0 a
0.0 b

0.0 b

0.0 b
378.1 a
0.0 b
423.5 a
0.0 b
439.1 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
237.9 a
0.0 b
     
0.0 b

0.0 b
B1B95 438.7 a
0.0 b
432.6 a
0.0 b
432.6 a
0.0 b
426.9 a
0.0 b
421.8 a
0.0 b
421.4 a
0.0 b
424.7 a
0.0 b
427.7 a
0.0 b
432.4 a
0.0 b
370.1 a
0.0 b

0.0 b

0.0 b
372.9 a
0.0 b
422.0 a
0.0 b
434.7 a
0.0 b

0.0 b
361.7 a
0.0 b
373.5 a
0.0 b

0.0 b
240.0 a
0.0 b
     
0.0 b

0.0 b
B3LYP 432.4 a
0.0 b
431.6 a
0.0 b
431.6 a
0.0 b
424.7 a
0.0 b
420.3 a
0.0 b
421.5 a
0.0 b
424.1 a
0.0 b
429.2 a
0.0 b
434.3 a
0.0 b
431.0 a
0.0 b

0.0 b

0.0 b
435.9 a
0.0 b
421.3 a
0.0 b
436.5 a
0.0 b
437.3 a
0.0 b
423.1 a
0.0 b
436.7 a
0.0 b
437.0 a
0.0 b
239.2 a
0.0 b
   
0.0 b

0.0 b

0.0 b
B3LYPultrafine
0.0 b

0.0 b

0.0 b

0.0 b
420.3 a
0.0 b

0.0 b
163.0 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
359.9 a
0.0 b
436.5 a
0.0 b

0.0 b
361.1 a
0.0 b
374.8 a
0.0 b

0.0 b
       
0.0 b

0.0 b
B3PW91 420.0 a
0.0 b
415.1 a
0.0 b
415.1 a
0.0 b
409.6 a
0.0 b
404.9 a
0.0 b
406.2 a
0.0 b
408.1 a
0.0 b
411.8 a
0.0 b
416.9 a
0.0 b
414.5 a
0.0 b

0.0 b

0.0 b
356.7 a
0.0 b
405.7 a
0.0 b
418.8 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
243.0 a
0.0 b
     
0.0 b

0.0 b
mPW1PW91 414.3 a
0.0 b
410.2 a
0.0 b
410.2 a
0.0 b
404.4 a
0.0 b
400.2 a
0.0 b
401.5 a
0.0 b
403.7 a
0.0 b
406.7 a
0.0 b
411.7 a
0.0 b
409.6 a
0.0 b

0.0 b

0.0 b
351.4 a
0.0 b
400.9 a
0.0 b
413.8 a
0.0 b

0.0 b
339.8 a
0.0 b
352.0 a
0.0 b

0.0 b
240.7 a
0.0 b
     
0.0 b

0.0 b
M06-2X 371.7 a
0.0 b
368.1 a
0.0 b
432.7 a
0.0 b
362.6 a
0.0 b
359.7 a
0.0 b
361.1 a
0.0 b
362.3 a
0.0 b
363.8 a
0.0 b
369.0 a
0.0 b
371.4 a
0.0 b

0.0 b

0.0 b
371.9 a
0.0 b
360.6 a
0.0 b
371.2 a
0.0 b

0.0 b
361.6 a
0.0 b
370.8 a
0.0 b

0.0 b
       
0.0 b

0.0 b
PBEPBE 432.0 a
0.0 b
423.4 a
0.0 b
423.4 a
0.0 b
418.6 a
0.0 b
411.7 a
0.0 b
413.0 a
0.0 b
414.7 a
0.0 b
418.6 a
0.0 b
423.5 a
0.0 b
420.9 a
0.0 b

0.0 b

0.0 b
365.5 a
0.0 b
412.7 a
0.0 b
425.4 a
0.0 b

0.0 b
354.4 a
0.0 b
425.4 a
0.0 b

0.0 b
245.1 a
0.0 b
   
0.0 b

0.0 b

0.0 b
PBEPBEultrafine
0.0 b

0.0 b

0.0 b

0.0 b
411.7 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
354.1 a
0.0 b
366.3 a
0.0 b

0.0 b
354.4 a
0.0 b
366.3 a
0.0 b

0.0 b
       
0.0 b

0.0 b
PBE1PBE 350.2 a
0.0 b
348.9 a
0.0 b
348.9 a
0.0 b
342.7 a
0.0 b
339.7 a
0.0 b
339.7 a
0.0 b
343.5 a
0.0 b
346.7 a
0.0 b
352.1 a
0.0 b
349.9 a
0.0 b

0.0 b

0.0 b
353.8 a
0.0 b
341.8 a
0.0 b
354.3 a
0.0 b

0.0 b
342.5 a
0.0 b
354.4 a
0.0 b

0.0 b
       
0.0 b

0.0 b
HSEh1PBE 349.1 a
0.0 b
348.3 a
0.0 b
348.3 a
0.0 b
341.9 a
0.0 b
339.1 a
0.0 b
340.7 a
0.0 b

0.0 b
346.6 a
0.0 b
352.0 a
0.0 b
349.3 a
0.0 b

0.0 b

0.0 b
353.6 a
0.0 b
341.3 a
0.0 b
354.1 a
0.0 b

0.0 b
342.0 a
0.0 b
354.3 a
0.0 b

0.0 b
       
0.0 b

0.0 b
TPSSh
0.0 b

0.0 b

0.0 b

0.0 b
398.7 a
0.0 b

0.0 b
402.1 a
0.0 b

0.0 b

0.0 b
408.3 a
0.0 b

0.0 b
 
0.0 b

0.0 b
412.1 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
       
0.0 b

0.0 b
wB97X-D
0.0 b

0.0 b
427.0 a
0.0 b

0.0 b
414.4 a
0.0 b

0.0 b
417.7 a
0.0 b

0.0 b
427.3 a
0.0 b

0.0 b

0.0 b
  428.5 a
0.0 b
413.2 a
0.0 b
429.3 a
0.0 b

0.0 b

0.0 b
429.3 a
0.0 b

0.0 b
       
0.0 b

0.0 b
B97D3
0.0 b
421.1 a
0.0 b

0.0 b

0.0 b
407.9 a
0.0 b

0.0 b
412.1 a
0.0 b

0.0 b
421.1 a
0.0 b

0.0 b
424.5 a
0.0 b
  423.6 a
0.0 b

0.0 b
423.6 a
0.0 b

0.0 b

0.0 b
423.2 a
0.0 b

0.0 b
       
0.0 b

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 483.6 a
0.0 b
461.5 a
0.0 b
461.5 a
0.0 b
457.4 a
0.0 b
469.4 a
0.0 b
466.7 a
0.0 b
405.0 a
0.0 b
474.7 a
0.0 b
475.8 a
0.0 b
488.4 a
0.0 b

0.0 b

0.0 b
478.1 a
0.0 b
462.2 a
0.0 b
488.5 a
0.0 b
435.0 a
0.0 b
465.9 a
0.0 b
490.0 a
0.0 b
435.8 a
0.0 b
279.9 a
0.0 b
201.2 a
0.0 b
211.5 a
0.0 b

0.0 b

0.0 b

0.0 b
MP2=FULL 484.2 a
0.0 b
462.3 a
0.0 b
462.2 a
0.0 b
458.1 a
0.0 b
470.7 a
0.0 b
468.1 a
0.0 b
469.8 a
0.0 b
476.2 a
0.0 b
477.6 a
0.0 b
490.0 a
0.0 b

0.0 b

0.0 b
417.6 a
0.0 b
463.6 a
0.0 b
494.3 a
0.0 b
437.4 a
0.0 b
467.4 a
0.0 b
493.9 a
0.0 b
438.4 a
0.0 b
286.0 a
0.0 b
201.7 a
0.0 b
212.7 a
0.0 b

0.0 b

0.0 b

0.0 b
ROMP2 NC NC NC NC NC NC NC NC NC NC     NC NC NC   NC                
MP3
0.0 b

0.0 b

0.0 b

0.0 b
440.7 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
           
MP3=FULL         441.9 a
0.0 b
  440.0 a
0.0 b
                                   
MP4
0.0 b
447.2 a
0.0 b

0.0 b

0.0 b
457.7 a
0.0 b

0.0 b

0.0 b

0.0 b
401.8 a
0.0 b

0.0 b

0.0 b

0.0 b
  a 386.0 a
0.0 b
413.5 a
0.0 b

0.0 b
450.5 a
0.0 b
414.3 a
0.0 b

0.0 b
           
MP4=FULL
0.0 b
384.3 a
0.0 b

0.0 b

0.0 b
396.1 a
0.0 b

0.0 b

0.0 b

0.0 b
403.4 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
387.2 a
0.0 b
419.5 a
0.0 b

0.0 b
388.9 a
0.0 b
418.3 a
0.0 b

0.0 b
           
B2PLYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
         
0.0 b

0.0 b
B2PLYP=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
         
0.0 b

0.0 b
Configuration interaction CID
0.0 b
413.8 a
0.0 b
413.8 a
0.0 b
406.1 a
0.0 b
417.1 a
0.0 b

0.0 b

0.0 b
419.8 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
           
CISD
0.0 b
  a 400.1 a
0.0 b
391.2 a
0.0 b
406.1 a
0.0 b
 
0.0 b
408.8 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 418.1 a
0.0 b
406.4 a
0.0 b
406.4 a
0.0 b
398.0 a
0.0 b
411.5 a
0.0 b
409.3 a
0.0 b
410.3 a
0.0 b
413.6 a
0.0 b
415.3 a
0.0 b
426.4 a
0.0 b

0.0 b

0.0 b
357.0 a
0.0 b
401.9 a
0.0 b
425.6 a
0.0 b

0.0 b
339.4 a
0.0 b
363.2 a
0.0 b

0.0 b
239.3 a
0.0 b
         
QCISD(T)
0.0 b

0.0 b

0.0 b

0.0 b
419.3 a
0.0 b

0.0 b
418.2 a
0.0 b

0.0 b
424.1 a
0.0 b

0.0 b

0.0 b

0.0 b
366.8 a
0.0 b
348.2 a
0.0 b
373.0 a
0.0 b

0.0 b
348.8 a
0.0 b
373.5 a
0.0 b

0.0 b
           
QCISD(TQ)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
             
Coupled Cluster CCD 461.2 a
0.0 b
433.4 a
0.0 b
433.4 a
0.0 b
427.1 a
0.0 b
437.9 a
0.0 b
435.1 a
0.0 b
435.9 a
0.0 b
440.4 a
0.0 b
441.6 a
0.0 b
454.3 a
0.0 b

0.0 b

0.0 b
381.4 a
0.0 b
429.3 a
0.0 b
452.6 a
0.0 b

0.0 b
368.1 a
0.0 b
390.4 a
0.0 b

0.0 b
NC          
CCSD
0.0 b

0.0 b

0.0 b

0.0 b
410.3 a
0.0 b

0.0 b
450.1 a
0.0 b

0.0 b
414.7 a
0.0 b

0.0 b

0.0 b

0.0 b
356.1 a
0.0 b
338.8 a
0.0 b
362.2 a
0.0 b
367.6 a
0.0 b
339.1 a
0.0 b
362.6 a
0.0 b
367.6 a
0.0 b
           
CCSD=FULL
0.0 b

0.0 b

0.0 b

0.0 b
348.3 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
357.5 a
0.0 b
340.0 a
0.0 b
369.1 a
0.0 b
370.9 a
0.0 b
340.6 a
0.0 b
367.6 a
0.0 b
371.1 a
0.0 b
           
CCSD(T)
0.0 b

0.0 b

0.0 b

0.0 b
419.7 a
0.0 b

0.0 b
460.1 a
0.0 b

0.0 b
424.5 a
0.0 b

0.0 b

0.0 b

0.0 b
367.0 a
0.0 b
410.3 a
0.0 b
435.3 a
0.0 b
379.4 a
0.0 b
410.9 a
0.0 b
435.5 a
0.0 b
379.3 a
0.0 b
178.9 a
0.0 b
167.4 a
0.0 b
179.1 a
0.0 b
     
CCSD(T)=FULL
0.0 b

0.0 b

0.0 b

0.0 b
421.1 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
368.4 a
0.0 b
411.6 a
0.0 b
442.8 a
0.0 b
382.8 a
0.0 b
412.4 a
0.0 b
379.1 a
0.0 b
383.0 a
0.0 b
185.7 a
0.0 b
168.3 a
0.0 b
181.1 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ 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 230.4 a
0.0 b
245.5 a
0.0 b
254.8 a
0.0 b
277.5 a
0.0 b
262.2 a
0.0 b
262.7 a
0.0 b
    296.5 a
0.0 b
density functional LSDA
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
BLYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
B1B95 164.9 a
0.0 b
150.6 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
B3LYP 378.7 a
0.0 b
380.2 a
0.0 b
396.5 a
0.0 b
411.2 a
0.0 b
416.6 a
0.0 b
416.3 a
0.0 b
    436.0 a
0.0 b
B3LYPultrafine
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
B3PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
mPW1PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
M06-2X
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
PBEPBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
    425.0 a
0.0 b
PBEPBEultrafine
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
PBE1PBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
HSEh1PBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
TPSSh                
0.0 b
wB97X-D
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
B97D3                
0.0 b
Moller Plesset perturbation MP2 419.8 a
0.0 b
436.9 a
0.0 b
445.3 a
0.0 b
462.6 a
0.0 b
455.3 a
0.0 b
456.6 a
0.0 b
    488.4 a
0.0 b
MP2=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
MP3
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
MP4
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
MP4=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
B2PLYP                
0.0 b
B2PLYP=FULL                
0.0 b
Configuration interaction CID
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CISD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Quadratic configuration interaction QCISD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
QCISD(T)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
QCISD(TQ)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
Coupled Cluster CCD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD(T)
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     
CCSD(T)=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
     

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b

0.0 b

0.0 b

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

0.0 b

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

0.0 b

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
   
0.0 b
Coupled Cluster CCSD// HF/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
CCSD(T)// HF/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

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

0.0 b

0.0 b

0.0 b
 
0.0 b
CCSD(T)// B3LYP/6-31G*
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)     242.3 a
0.0 b
    242.3 a
0.0 b
CCSD// MP2FC/6-31G*
0.0 b

0.0 b

0.0 b

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

0.0 b

0.0 b

0.0 b
 
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.