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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4=FULL/6-31G*

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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-185.210731
Energy at 298.15K-185.209879
HF Energy-184.578161
Nuclear repulsion energy75.392265
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 MP4=FULL/6-31G*
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 2265 2178        
2 Σg 854 821        
3 Σu 2073 1993        
4 Πg 535 515        
4 Πg 535 515        
5 Πu 237 228        
5 Πu 237 228        

Unscaled Zero Point Vibrational Energy (zpe) 3367.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3238.4 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 MP4=FULL/6-31G*
B
0.15257

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.695
C2 0.000 0.000 -0.695
N3 0.000 0.000 1.879
N4 0.000 0.000 -1.879

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38931.18462.5740
C21.38932.57401.1846
N31.18462.57403.7586
N42.57401.18463.7586

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