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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-185.354360
Energy at 298.15K-185.353475
HF Energy-184.645873
Nuclear repulsion energy76.262049
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)/cc-pVTZ
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 2368 2309        
2 Σg 856 834        
3 Σu 2176 2122        
4 Πg 499 486        
4 Πg 499 486        
5 Πu 236 230        
5 Πu 236 230        

Unscaled Zero Point Vibrational Energy (zpe) 3435.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 3348.5 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)/cc-pVTZ
B
0.15550

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

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 1.859
N4 0.000 0.000 -1.859

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38911.16482.5540
C21.38912.55401.1648
N31.16482.55403.7188
N42.55401.16483.7188

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