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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-185.367210
Energy at 298.15K-185.366313
HF Energy-184.641030
Nuclear repulsion energy75.838586
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 MP4/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 2234 2165        
2 Σg 840 815        
3 Σu 2043 1980        
4 Πg 500 484        
4 Πg 500 484        
5 Πu 233 226        
5 Πu 233 226        

Unscaled Zero Point Vibrational Energy (zpe) 3290.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3189.5 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 MP4/cc-pVTZ
B
0.15416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.693
C2 0.000 0.000 -0.693
N3 0.000 0.000 1.869
N4 0.000 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38561.17622.5618
C21.38562.56181.1762
N31.17622.56183.7380
N42.56181.17623.7380

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