return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for CH2FCHO (Fluoroacetaldehyde)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF c1ov c2ov      
6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     c1ov c2ov  
B2PLYP       c1ov c2ov
B2PLYP=FULLultrafine c1ov c1ov c1ov c1ov
6-31G* cc-pVDZ cc-pVTZ aug-cc-pVTZ

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1      
density functional wB97X-D   s1c1t1    
6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     s1c1t1  
B2PLYP       s1c1t1
Coupled Cluster CCSD     s1c1t1 s1c1t1
6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
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.