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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-184.000560
Energy at 298.15K-184.000041
HF Energy-183.550160
Nuclear repulsion energy75.297910
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/3-21G
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 2253 2205        
2 Σg 827 810        
3 Σu 2027 1984        
4 Πg 706 691        
4 Πg 706 691        
5 Πu 289 283        
5 Πu 289 283        

Unscaled Zero Point Vibrational Energy (zpe) 3547.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3472.4 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/3-21G
B
0.15239

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

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 1.881
N4 0.000 0.000 -1.881

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38461.18902.5736
C21.38462.57361.1890
N31.18902.57363.7626
N42.57361.18903.7626

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