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Calculated Entropy C4H5N ((Z)-2-Butenenitrile) at 298.15K

Entropies are given in J K-1 mol-1 (Change units)
Warning! Some vibrations may need to be treated as internal rotors and not as harmonic oscillators. The following tables treat all vibrations as harmonic oscillators.
Click on entry for more information, such as heat capacity and integrated heat capacity.
Methods with predefined basis sets
semi-empirical AM1 311.7
PM3 311.6
composite G1 308.2
G2MP2 308.2
G2 308.3
G3 308.3
G3B3 308.7
molecular mechanics DREIDING 300.0

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 312.9 306.2 306.4 308.3 308.2 308.0   307.9 307.5 307.2 307.3 307.6 307.2 308.1 307.2
density functional LSDA 307.7 304.2 304.2 307.2 307.9 307.2 308.1 307.3 307.1 306.8   307.5 307.5 308.7  
BLYP 314.7 306.2 306.3 309.4 308.8 309.0 309.9 309.2 309.2 308.3   308.6   310.4  
B1B95 314.1 306.3 306.4 309.2 308.8 308.9 309.8 309.1 308.9 308.2   308.9 308.7 310.0  
B3LYP 314.2 306.1 306.2 309.2 308.7 308.9 309.6 308.9 308.7 308.0 308.9 308.5 308.9 309.8  
B3LYPultrafine         308.7                    
B3PW91 314.4 306.2 306.3 309.5 309.1 309.2 309.8 309.1 308.9 308.4   308.9 309.1 310.1  
mPW1PW91 314.2 306.2 306.7 309.7 309.1 309.0 309.7 309.0 308.8 308.3   308.6 308.7 309.9  
PBEPBE 314.4 305.9 308.0 309.2 308.9 309.0 309.8 309.1 309.1 308.3 309.3 308.7 309.0 310.0  
PBEPBEultrafine         308.9                    
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 316.6 308.5 308.7 313.5   311.5 313.3   311.0 309.9   310.9 310.4    
MP2=FULL         310.8 311.1 312.7 311.3 310.9            
MP3         310.8                    
Configuration interaction CID         309.3                    
CISD         309.1                    
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   308.3                          
Coupled Cluster CCD         310.6                    
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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 309.4 309.5 308.8 309.2 308.3 308.2      
density functional B1B95 308.5 308.5              
B3LYP 310.7 310.8 310.1 310.3 309.9 309.9      
Moller Plesset perturbation MP2 313.8 312.7 314.4 313.4 312.4 312.2      
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.
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