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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-185.287817
Energy at 298.15K-185.287292
HF Energy-184.596907
Nuclear repulsion energy76.225546
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=FULL/6-31G(2df,p)
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 2288 2151 0.00      
2 Σg 875 823 0.00      
3 Σu 2087 1961 11.27      
4 Πg 688 647 0.00      
4 Πg 688 647 0.00      
5 Πu 287 270 21.26      
5 Πu 287 270 21.26      

Unscaled Zero Point Vibrational Energy (zpe) 3600.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 3383.8 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=FULL/6-31G(2df,p)
B
0.15607

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
N3 0.000 0.000 1.859
N4 0.000 0.000 -1.859

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.36961.17392.5435
C21.36962.54351.1739
N31.17392.54353.7175
N42.54351.17393.7175

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