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Completed calculations for NH2CN (cyanamide)

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
semi-empirical AM1 c2o
PM3 c1ov c2o
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
CBS-Q c1e c2e

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 daug-cc-pVTZ
hartree fock HF c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov c2o
density functional LSDA c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2o c2o   c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o  
BLYP c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o        
B1B95 c1ov c2o c2ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o  
B3LYP c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o  
B3LYPultrafine   c2ov     c1ov c2o c2o c1ov c2o c2o       c2o c2o c1ov c2o   c2o c1ov c2o  
B3PW91 c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o        
mPW1PW91 c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c2o c2o  
M06-2X c2o c2ov c1ov c2ov c2ov c1ov c2o c2o c2o c2o c2o c2o c1ov c2o c2o c2o c2o   c2o c2o  
PBEPBE c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c2o c2o  
PBEPBEultrafine   c2ov     c1ov c2o c2o c2o c2o       c2o c2o c2o   c2o c2o  
PBE1PBE c2o c2ov c2ov c2ov c1ov c2o c2o c2o c2o c2o c2o   c2o c2o c2o   c2o c2o  
HSEh1PBE c2o c1ov c2ov c2ov c2ov c1ov c2o c2o c1ov c2o c2o c2o c2o   c2o c2o c1ov c2o   c2o c2o  
TPSSh   c2ov c2ov c2ov c1ov c2o c2o c1ov c2o c2o   c1ov c2o   c2o c2o c1ov c2o   c2o c2o  
wB97X-D     c1ov c2ov   c1ov c2o   c1ov c2o   c1ov c2o     c1ov c2o c1ov c2o c1ov c2o     c1ov c2o  
B97D3   c1ov c2ov     c1ov c2o   c1ov c2o   c1ov c2o   c1ov c2o c1ov c2o   c1ov c2o     c1ov c2o c1ov c2o
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o  
MP2=FULL c1ov c2o c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c2o c1ov c2o  
MP3         c1ov c2o   c1o c2o         c2o c2o c2o        
MP3=FULL         c1ov c2o   c1ov c2o         c2o c2o c2o        
MP4 c1ov c2ov     c1ov c2o       c1ov c2o c1ov   c2o c2o c2o   c2o c2o  
MP4=FULL   c2ov     c2o       c2o       c2o c2o   c2o c2o  
B2PLYP c2o c2ov c2ov c2ov c1ov c2o c2o c2o c2o c2o c2o   c2o c2o c1ov c2o   c2o c1ov c2o  
B2PLYP=FULL c2o c2ov c2ov c2ov c2o c2o c2o c2o c2o c2o   c2o c2o c2o   c2o c2o  
B2PLYP=FULLultrafine         c1ov c2o               c1ov c2o c1ov c2o     c1ov c2o  
Configuration interaction CID   c2ov c2ov c2ov c1ov c2o     c2o   c1ov                
CISD   c2ov c2ov c2ov c1ov c2o     c2o   c1ov                
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD c1ov c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c2o c2o  
QCISD(T)         c1ov c2o       c1ov     c2o c2o c2o   c2o c2o  
QCISD(T)=FULL         c2o   c2o           c2o c2o   c2o c2o  
QCISD(TQ)         c2o   c2o           c2o c2o   c2o c2o  
QCISD(TQ)=FULL         c2o   c2o           c2o c2o   c2o c2o  
Coupled Cluster CCD c1ov c2ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2o c1ov c2o   c2o c2o  
CCSD         c2o             c2o c2o c2o   c2o c2o  
CCSD=FULL         c2o             c2o c2o c2o   c2o c2o  
CCSD(T)         c1ov c2o       c1ov     c2o c2o c2o   c2o c2o  
CCSD(T)=FULL         c2o             c2o c2o c2o   c2o c2o  
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 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 c2ov c1ov c2o c2ov c1ov c2o c2ov c2ov     c1ov c2o
density functional B1B95 c2ov                
B3LYP c2ov c1ov c2o c2ov c1ov c2o c2ov c2ov     c1ov c2o
PBEPBE                 c1ov c2o
Moller Plesset perturbation MP2 c2ov c1ov c2o c2ov c1ov c2o c2ov c2ov     c1ov c2o

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G*     c1e  
MP2FC// MP2FC/6-31G*       c2e
MP4// HF/6-31G* c1e   c1e  
MP4// B3LYP/6-31G*   c1e c1e  
MP4// MP2/6-31G*     c1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e   c1e  
CCSD// MP2FC/6-31G*       c2e
CCSD(T)// MP2FC/6-31G*       c2e

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
6-31G* 6-31+G** 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.