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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-185.274035
Energy at 298.15K-185.273040
HF Energy-184.635735
Nuclear repulsion energy75.854023
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 MP4/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 2247 2163        
2 Σg 846 815        
3 Σu 2056 1980        
4 Πg 461 444        
4 Πg 461 444        
5 Πu 221 213        
5 Πu 221 213        

Unscaled Zero Point Vibrational Energy (zpe) 3255.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3134.9 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 MP4/TZVP
B
0.15424

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.692
C2 0.000 0.000 -0.692
N3 0.000 0.000 1.869
N4 0.000 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38481.17622.5610
C21.38482.56101.1762
N31.17622.56103.7372
N42.56101.17623.7372

picture of Cyanogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 180.000 C2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability