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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-93.625263
Energy at 298.15K-93.626580
HF Energy-93.371174
Nuclear repulsion energy27.689552
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 3434 3434        
2 A1 1679 1679        
3 A1 1474 1474        
4 B1 758 758        
5 B2 3522 3522        
6 B2 1047 1047        

Unscaled Zero Point Vibrational Energy (zpe) 5956.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5956.5 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
11.36478 1.24823 1.12470

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 -0.857
N2 0.000 0.000 0.447
H3 0.000 0.858 1.005
H4 0.000 -0.858 1.005

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30422.04972.0497
N21.30421.02301.0230
H32.04971.02301.7157
H42.04971.02301.7157

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 123.015 C1 N2 H4 123.015
H3 N2 H4 113.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability