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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CCSD=FULL/aug-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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-185.198757
Energy at 298.15K-185.197900
HF Energy-184.606586
Nuclear repulsion energy75.683813
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/aug-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 2432 2432 0.00      
2 Σg 862 862 0.00      
3 Σu 2221 2221 2.97      
4 Πg 510 510 0.00      
4 Πg 510 510 0.00      
5 Πu 239 239 20.26      
5 Πu 239 239 20.26      

Unscaled Zero Point Vibrational Energy (zpe) 3506.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3506.1 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=FULL/aug-cc-pVDZ
B
0.15296

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.703
C2 0.000 0.000 -0.703
N3 0.000 0.000 1.874
N4 0.000 0.000 -1.874

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.40661.17062.5772
C21.40662.57721.1706
N31.17062.57723.7477
N42.57721.17063.7477

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