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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-93.706513
Energy at 298.15K-93.707808
HF Energy-93.398053
Nuclear repulsion energy27.491109
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 CCSD(T)/aug-cc-pVDZ
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 3368 3241        
2 A1 1622 1562        
3 A1 1399 1346        
4 B1 707 680        
5 B2 3452 3323        
6 B2 1016 978        

Unscaled Zero Point Vibrational Energy (zpe) 5781.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5564.7 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 CCSD(T)/aug-cc-pVDZ
ABC
11.17262 1.22910 1.10729

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.864
N2 0.000 0.000 0.453
H3 0.000 0.865 1.005
H4 0.000 -0.865 1.005

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31652.05912.0591
N21.31651.02631.0263
H32.05911.02631.7304
H42.05911.02631.7304

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 122.536 C1 N2 H4 122.536
H3 N2 H4 114.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability