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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-185.490242
Energy at 298.15K-185.489408
HF Energy-184.655462
Nuclear repulsion energy76.388764
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/cc-pVQZ
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 2269 2172 0.00      
2 Σg 871 834 0.00      
3 Σu 2080 1990 11.36      
4 Πg 523 501 0.00      
4 Πg 523 501 0.00      
5 Πu 241 231 20.94      
5 Πu 241 231 20.94      

Unscaled Zero Point Vibrational Energy (zpe) 3374.6 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 3229.9 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/cc-pVQZ
B
0.15656

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.686
C2 0.000 0.000 -0.686
N3 0.000 0.000 1.855
N4 0.000 0.000 -1.855

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37201.16912.5411
C21.37202.54111.1691
N31.16912.54113.7102
N42.54111.16913.7102

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