return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD(T)/cc-pVQZ

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(T)/cc-pVQZ
 hartrees
Energy at 0K-185.404458
Energy at 298.15K-185.403578
HF Energy-184.658906
Nuclear repulsion energy76.439585
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(T)/cc-pVQZ
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 2373 2301        
2 Σg 860 834        
3 Σu 2188 2122        
4 Πg 504 489        
4 Πg 504 489        
5 Πu 235 228        
5 Πu 235 228        

Unscaled Zero Point Vibrational Energy (zpe) 3449.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3345.1 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(T)/cc-pVQZ
B
0.15616

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.694
C2 0.000 0.000 -0.694
N3 0.000 0.000 1.855
N4 0.000 0.000 -1.855

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38791.16132.5492
C21.38792.54921.1613
N31.16132.54923.7105
N42.54921.16133.7105

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