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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCD/6-31G

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 CCD/6-31G
 hartrees
Energy at 0K-184.906489
Energy at 298.15K-184.905332
HF Energy-184.492980
Nuclear repulsion energy75.294919
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 CCD/6-31G
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 2398 2301 0.00      
2 Σg 854 819 0.00      
3 Σu 2166 2078 1.16      
4 Πg 421 404 0.00      
4 Πg 421 404 0.00      
5 Πu 192 184 14.41      
5 Πu 192 184 14.41      

Unscaled Zero Point Vibrational Energy (zpe) 3321.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3186.7 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 CCD/6-31G
B
0.15185

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.700
C2 0.000 0.000 -0.700
N3 0.000 0.000 1.883
N4 0.000 0.000 -1.883

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.40001.18262.5826
C21.40002.58261.1826
N31.18262.58263.7651
N42.58261.18263.7651

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