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

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-93.936333
Energy at 298.15K-93.937631
HF Energy-93.936333
Nuclear repulsion energy27.653426
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 TPSSh/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3319 3182 6.27      
2 A1 1636 1569 23.37      
3 A1 1422 1363 14.76      
4 B1 726 696 189.82      
5 B2 3363 3224 0.20      
6 B2 1009 967 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 5736.8 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5499.9 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 TPSSh/6-31G**
ABC
11.40171 1.24445 1.12199

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.858
N2 0.000 0.000 0.446
H3 0.000 0.856 1.012
H4 0.000 -0.856 1.012

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30462.05652.0565
N21.30461.02611.0261
H32.05651.02611.7129
H42.05651.02611.7129

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 123.418 C1 N2 H4 123.418
H3 N2 H4 113.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability