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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-93.039309
Energy at 298.15K-93.040674
HF Energy-92.861607
Nuclear repulsion energy27.399740
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/3-21G
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 3347 3255 2.12      
2 A1 1730 1682 40.05      
3 A1 1379 1341 30.37      
4 B1 880 856 279.90      
5 B2 3416 3321 3.29      
6 B2 1092 1061 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 5921.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5757.8 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/3-21G
ABC
11.30651 1.21563 1.09762

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.868
N2 0.000 0.000 0.455
H3 0.000 0.860 1.014
H4 0.000 -0.860 1.014

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32292.06922.0692
N21.32291.02581.0258
H32.06921.02581.7201
H42.06921.02581.7201

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 123.028 C1 N2 H4 123.028
H3 N2 H4 113.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability