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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-183.917514
Energy at 298.15K-183.917097
HF Energy-183.560144
Nuclear repulsion energy76.600781
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 CISD/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 2537 2388 0.00      
2 Σg 890 838 0.00      
3 Σu 2309 2173 0.44      
4 Πg 741 697 0.00      
4 Πg 741 697 0.00      
5 Πu 311 293 12.30      
5 Πu 311 293 12.30      

Unscaled Zero Point Vibrational Energy (zpe) 3919.7 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3689.6 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 CISD/3-21G
B
0.15707

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.689
C2 0.000 0.000 -0.689
N3 0.000 0.000 1.851
N4 0.000 0.000 -1.851

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37891.16122.5401
C21.37892.54011.1612
N31.16122.54013.7013
N42.54011.16123.7013

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