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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-185.159216
Energy at 298.15K-185.158343
HF Energy-184.584626
Nuclear repulsion energy75.874426
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*
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 2446 2329 0.00      
2 Σg 868 827 0.00      
3 Σu 2240 2133 2.05      
4 Πg 516 492 0.00      
4 Πg 516 492 0.00      
5 Πu 237 226 18.66      
5 Πu 237 226 18.66      

Unscaled Zero Point Vibrational Energy (zpe) 3530.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3362.3 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*
B
0.15387

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.869
N4 0.000 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39891.16942.5683
C21.39892.56831.1694
N31.16942.56833.7377
N42.56831.16943.7377

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability