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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-183.978915
Energy at 298.15K-183.978439
HF Energy-183.548908
Nuclear repulsion energy75.281976
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 MP2/3-21G*
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 2127 0.00      
2 Σg 838 797 0.00      
3 Σu 1996 1899 13.70      
4 Πg 731 696 0.00      
4 Πg 731 696 0.00      
5 Πu 298 284 11.16      
5 Πu 298 284 11.16      

Unscaled Zero Point Vibrational Energy (zpe) 3564.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3390.5 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 MP2/3-21G*
B
0.15248

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

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 1.882
N4 0.000 0.000 -1.882

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37871.19222.5709
C21.37872.57091.1922
N31.19222.57093.7632
N42.57091.19223.7632

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability