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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-93.708091
Energy at 298.15K-93.709410
HF Energy-93.414795
Nuclear repulsion energy27.882964
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 CCD/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 3457 3277 2.22      
2 A1 1671 1585 51.17      
3 A1 1467 1391 28.23      
4 B1 744 706 200.63      
5 B2 3537 3353 12.58      
6 B2 1055 1001 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 5965.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5655.6 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 CCD/TZVP
ABC
11.41080 1.26817 1.14133

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.850
N2 0.000 0.000 0.445
H3 0.000 0.856 0.994
H4 0.000 -0.856 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29492.03272.0327
N21.29491.01691.0169
H32.03271.01691.7122
H42.03271.01691.7122

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 122.659 C1 N2 H4 122.659
H3 N2 H4 114.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability