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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-93.713668
Energy at 298.15K-93.714983
HF Energy-93.390986
Nuclear repulsion energy27.841898
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/6-31G(2df,p)
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 3489 3305 4.47      
2 A1 1660 1572 50.64      
3 A1 1470 1393 21.74      
4 B1 744 705 173.31      
5 B2 3572 3383 15.63      
6 B2 1038 983 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5986.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5670.4 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/6-31G(2df,p)
ABC
11.49887 1.26094 1.13633

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

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 0.853 0.997
H4 0.000 -0.853 0.997

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29842.03672.0367
N21.29841.01551.0155
H32.03671.01551.7057
H42.03671.01551.7057

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 122.875 C1 N2 H4 122.875
H3 N2 H4 114.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability