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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-185.202351
Energy at 298.15K-185.201454
HF Energy-184.596262
Nuclear repulsion energy75.345757
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 QCISD(T)=FULL/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 2352 2255        
2 Σg 856 821        
3 Σu 2155 2066        
4 Πg 500 479        
4 Πg 500 479        
5 Πu 233 223        
5 Πu 233 223        

Unscaled Zero Point Vibrational Energy (zpe) 3413.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3273.5 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 QCISD(T)=FULL/cc-pVDZ
B
0.15188

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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
C11.40331.18022.5835
C21.40332.58351.1802
N31.18022.58353.7636
N42.58351.18023.7636

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