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

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-93.643792
Energy at 298.15K-93.645110
HF Energy-93.379213
Nuclear repulsion energy27.742443
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 ROMP2/6-31G**
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 3494 3494        
2 A1 1676 1676        
3 A1 1468 1468        
4 B1 755 755        
5 B2 3595 3595        
6 B2 1041 1041        

Unscaled Zero Point Vibrational Energy (zpe) 6014.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6014.9 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 ROMP2/6-31G**
ABC
11.45157 1.25046 1.12736

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.856
N2 0.000 0.000 0.448
H3 0.000 0.855 1.000
H4 0.000 -0.855 1.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30422.04322.0432
N21.30421.01721.0172
H32.04321.01721.7092
H42.04321.01721.7092

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 122.847 C1 N2 H4 122.847
H3 N2 H4 114.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability