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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCD/6-31G**

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**
 hartrees
Energy at 0K-185.149950
Energy at 298.15K-185.149105
HF Energy-184.585794
Nuclear repulsion energy76.050789
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**
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 2476 2321 0.00      
2 Σg 879 824 0.00      
3 Σu 2274 2132 2.28      
4 Πg 522 489 0.00      
4 Πg 522 489 0.00      
5 Πu 241 226 19.21      
5 Πu 241 226 19.21      

Unscaled Zero Point Vibrational Energy (zpe) 3576.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3353.4 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**
B
0.15453

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.699
C2 0.000 0.000 -0.699
N3 0.000 0.000 1.865
N4 0.000 0.000 -1.865

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39721.16602.5633
C21.39722.56331.1660
N31.16602.56333.7293
N42.56331.16603.7293

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