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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-185.079863
Energy at 298.15K-185.079105
HF Energy-184.588966
Nuclear repulsion energy76.636176
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/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 2580 2389 0.00      
2 Σg 903 836 0.00      
3 Σu 2375 2198 0.03      
4 Πg 557 516 0.00      
4 Πg 557 516 0.00      
5 Πu 255 236 21.26      
5 Πu 255 236 21.26      

Unscaled Zero Point Vibrational Energy (zpe) 3741.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3463.5 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 CISD/6-31G*
B
0.15668

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.697
C2 0.000 0.000 -0.697
N3 0.000 0.000 1.851
N4 0.000 0.000 -1.851

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39331.15432.5476
C21.39332.54761.1543
N31.15432.54763.7018
N42.54761.15433.7018

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability