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

using model chemistry: CCSD(T)/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)/TZVP
 hartrees
Energy at 0K-93.722917
Energy at 298.15K-93.724227
HF Energy-93.414371
Nuclear repulsion energy27.758480
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)/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 3377 3250        
2 A1 1643 1581        
3 A1 1432 1378        
4 B1 734 707        
5 B2 3443 3314        
6 B2 1033 994        

Unscaled Zero Point Vibrational Energy (zpe) 5830.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5611.9 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)/TZVP
ABC
11.35725 1.25612 1.13103

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.854
N2 0.000 0.000 0.446
H3 0.000 0.858 1.001
H4 0.000 -0.858 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30032.04372.0437
N21.30031.02171.0217
H32.04371.02171.7163
H42.04371.02171.7163

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 122.866 C1 N2 H4 122.866
H3 N2 H4 114.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability