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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-185.324911
Energy at 298.15K-185.324053
HF Energy-184.650725
Nuclear repulsion energy76.608043
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 CCSD/aug-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 2456 2347 0.00      
2 Σg 866 827 0.00      
3 Σu 2253 2153 2.20      
4 Πg 508 486 0.00      
4 Πg 508 486 0.00      
5 Πu 239 229 21.77      
5 Πu 239 229 21.77      

Unscaled Zero Point Vibrational Energy (zpe) 3534.7 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3378.5 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 CCSD/aug-cc-pVTZ
B
0.15662

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
N3 0.000 0.000 1.851
N4 0.000 0.000 -1.851

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39241.15532.5477
C21.39242.54771.1553
N31.15532.54773.7030
N42.54771.15533.7030

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