return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-93.758093
Energy at 298.15K-93.759404
HF Energy-93.414411
Nuclear repulsion energy27.775948
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3376 3227        
2 A1 1643 1571        
3 A1 1434 1371        
4 B1 737 704        
5 B2 3441 3290        
6 B2 1034 988        

Unscaled Zero Point Vibrational Energy (zpe) 5832.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5575.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
ABC
11.36252 1.25808 1.13267

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.853
N2 0.000 0.000 0.446
H3 0.000 0.858 1.000
H4 0.000 -0.858 1.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29922.04262.0426
N21.29921.02151.0215
H32.04261.02151.7159
H42.04261.02151.7159

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 122.874 C1 N2 H4 122.874
H3 N2 H4 114.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability