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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-185.242862
Energy at 298.15K-185.242073
HF Energy-184.603355
Nuclear repulsion energy76.568810
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 CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 2484 2353 0.00      
2 Σg 875 829 0.00      
3 Σu 2283 2162 2.13      
4 Πg 538 510 0.00      
4 Πg 538 510 0.00      
5 Πu 251 238 22.37      
5 Πu 251 238 22.37      

Unscaled Zero Point Vibrational Energy (zpe) 3609.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3419.2 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 CCD/6-31G(2df,p)
B
0.15657

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.695
C2 0.000 0.000 -0.695
N3 0.000 0.000 1.852
N4 0.000 0.000 -1.852

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39001.15722.5472
C21.39002.54721.1572
N31.15722.54723.7044
N42.54721.15723.7044

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