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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-93.022901
Energy at 298.15K-93.024265
HF Energy-92.859306
Nuclear repulsion energy27.383298
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 ROMP2/3-21G
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 3375 3375        
2 A1 1733 1733        
3 A1 1369 1369        
4 B1 884 884        
5 B2 3462 3462        
6 B2 1087 1087        

Unscaled Zero Point Vibrational Energy (zpe) 5955.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5955.0 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 ROMP2/3-21G
ABC
11.29067 1.21333 1.09559

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.869
N2 0.000 0.000 0.456
H3 0.000 0.861 1.011
H4 0.000 -0.861 1.011

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32512.06802.0680
N21.32511.02431.0243
H32.06801.02431.7213
H42.06801.02431.7213

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 122.833 C1 N2 H4 122.833
H3 N2 H4 114.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability