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All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-147.167541
Energy at 298.15K 
HF Energy-146.682934
Nuclear repulsion energy46.060408
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 7838i 7838i        
2 Σu 10712 10712        
3 Πu 446 446        
3 Πu 446 446        

Unscaled Zero Point Vibrational Energy (zpe) 1882.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1882.8 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/TZVP
B
0.38755

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
N2 0.000 0.000 1.246
N3 0.000 0.000 -1.246

Atom - Atom Distances (Å)
  C1 N2 N3
C11.24631.2463
N21.24632.4925
N31.24632.4925

picture of Cyanoimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability