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All results from a given calculation for NCN (Cyanoimidogen)

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 D*H 3Σg
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-147.105966
Energy at 298.15K 
HF Energy-146.638053
Nuclear repulsion energy45.699462
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 Σg 7852i 7852i        
2 Σu 10245 10245        
3 Πu 440 440        
3 Πu 440 440        

Unscaled Zero Point Vibrational Energy (zpe) 1636.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1636.5 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**
B
0.38150

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

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 1.256
N3 0.000 0.000 -1.256

Atom - Atom Distances (Å)
  C1 N2 N3
C11.25611.2561
N21.25612.5122
N31.25612.5122

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