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All results from a given calculation for C2N2 (Cyanogen)

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

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-pVDZ
 hartrees
Energy at 0K-185.192908
Energy at 298.15K-185.192006
HF Energy-184.596239
Nuclear repulsion energy75.324368
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-pVDZ
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 2353 2303        
2 Σg 856 838        
3 Σu 2158 2112        
4 Πg 497 486        
4 Πg 497 486        
5 Πu 232 228        
5 Πu 232 228        

Unscaled Zero Point Vibrational Energy (zpe) 3412.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3340.3 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-pVDZ
B
0.15177

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.702
C2 0.000 0.000 -0.702
N3 0.000 0.000 1.882
N4 0.000 0.000 -1.882

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.40441.18022.5846
C21.40442.58461.1802
N31.18022.58463.7648
N42.58461.18023.7648

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