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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-183.963306
Energy at 298.15K-183.962831
HF Energy-183.556944
Nuclear repulsion energy76.000486
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/3-21G
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 2432 2365 0.00      
2 Σg 859 836 0.00      
3 Σu 2212 2150 3.36      
4 Πg 715 695 0.00      
4 Πg 715 695 0.00      
5 Πu 300 291 11.62      
5 Πu 300 291 11.62      

Unscaled Zero Point Vibrational Energy (zpe) 3765.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3661.6 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/3-21G
B
0.15474

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

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 1.865
N4 0.000 0.000 -1.865

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38611.17202.5581
C21.38612.55811.1720
N31.17202.55813.7300
N42.55811.17203.7300

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