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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-93.775740
Energy at 298.15K-93.777042
HF Energy-93.417586
Nuclear repulsion energy27.777904
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 QCISD(T)/cc-pVTZ
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 3388 3214        
2 A1 1622 1538        
3 A1 1425 1352        
4 B1 721 684        
5 B2 3459 3282        
6 B2 1018 966        

Unscaled Zero Point Vibrational Energy (zpe) 5816.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5517.9 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 QCISD(T)/cc-pVTZ
ABC
11.39242 1.25643 1.13163

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.854
N2 0.000 0.000 0.447
H3 0.000 0.857 0.997
H4 0.000 -0.857 0.997

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30112.04022.0402
N21.30111.01841.0184
H32.04021.01841.7136
H42.04021.01841.7136

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 122.719 C1 N2 H4 122.719
H3 N2 H4 114.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability