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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-185.252701
Energy at 298.15K-185.251872
HF Energy-184.594985
Nuclear repulsion energy75.906508
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 MP2/6-31G(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 2259 2133 0.00      
2 Σg 864 816 0.00      
3 Σu 2065 1950 12.23      
4 Πg 527 498 0.00      
4 Πg 527 498 0.00      
5 Πu 244 230 20.89      
5 Πu 244 230 20.89      

Unscaled Zero Point Vibrational Energy (zpe) 3364.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3177.8 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 MP2/6-31G(2df,p)
B
0.15475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.688
C2 0.000 0.000 -0.688
N3 0.000 0.000 1.867
N4 0.000 0.000 -1.867

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37581.17872.5545
C21.37582.55451.1787
N31.17872.55453.7331
N42.55451.17873.7331

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