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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-185.372810
Energy at 298.15K-185.372022
HF Energy-184.649908
Nuclear repulsion energy76.907043
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=FULL/cc-pVTZ
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 2485 2356 0.00      
2 Σg 878 833 0.00      
3 Σu 2276 2158 2.31      
4 Πg 532 505 0.00      
4 Πg 532 505 0.00      
5 Πu 251 238 20.92      
5 Πu 251 238 20.92      

Unscaled Zero Point Vibrational Energy (zpe) 3603.3 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3416.3 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=FULL/cc-pVTZ
B
0.15795

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.692
C2 0.000 0.000 -0.692
N3 0.000 0.000 1.844
N4 0.000 0.000 -1.844

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38411.15202.5361
C21.38412.53611.1520
N31.15202.53613.6881
N42.53611.15203.6881

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