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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-183.985547
Energy at 298.15K-183.985069
HF Energy-183.548958
Nuclear repulsion energy75.294293
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 MP2=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 2236 2120 0.00      
2 Σg 838 795 0.00      
3 Σu 1996 1892 13.73      
4 Πg 730 692 0.00      
4 Πg 730 692 0.00      
5 Πu 298 283 11.15      
5 Πu 298 283 11.15      

Unscaled Zero Point Vibrational Energy (zpe) 3563.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3378.0 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 MP2=FULL/3-21G*
B
0.15254

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.689
C2 0.000 0.000 -0.689
N3 0.000 0.000 1.881
N4 0.000 0.000 -1.881

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37821.19212.5704
C21.37822.57041.1921
N31.19212.57043.7625
N42.57041.19213.7625

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