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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-185.251343
Energy at 298.15K-185.250534
HF Energy-184.602417
Nuclear repulsion energy76.409065
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 QCISD/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 2456 2327 0.00      
2 Σg 866 820 0.00      
3 Σu 2251 2133 1.97      
4 Πg 533 505 0.00      
4 Πg 533 505 0.00      
5 Πu 248 235 21.85      
5 Πu 248 235 21.85      

Unscaled Zero Point Vibrational Energy (zpe) 3566.9 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 3379.3 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 QCISD/6-31G(2df,p)
B
0.15597

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
N3 0.000 0.000 1.856
N4 0.000 0.000 -1.856

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39131.16032.5516
C21.39132.55161.1603
N31.16032.55163.7119
N42.55161.16033.7119

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