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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-185.333999
Energy at 298.15K-185.333039
HF Energy-184.640550
Nuclear repulsion energy76.276532
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 CCSD(T)=FULL/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 2379 2274        
2 Σg 860 822        
3 Σu 2190 2093        
4 Πg 468 447        
4 Πg 468 447        
5 Πu 227 217        
5 Πu 227 217        

Unscaled Zero Point Vibrational Energy (zpe) 3409.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3259.3 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 CCSD(T)=FULL/TZVP
B
0.15567

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.694
C2 0.000 0.000 -0.694
N3 0.000 0.000 1.858
N4 0.000 0.000 -1.858

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38791.16462.5524
C21.38792.55241.1646
N31.16462.55243.7170
N42.55241.16463.7170

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