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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-185.221437
Energy at 298.15K-185.220634
HF Energy-184.620213
Nuclear repulsion energy75.772179
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 MP2/6-311G**
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 2251 2139 0.00      
2 Σg 859 816 0.00      
3 Σu 2047 1945 13.78      
4 Πg 539 512 0.00      
4 Πg 539 512 0.00      
5 Πu 246 234 17.68      
5 Πu 246 234 17.68      

Unscaled Zero Point Vibrational Energy (zpe) 3363.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3195.9 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 MP2/6-311G**
B
0.15412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.691
C2 0.000 0.000 -0.691
N3 0.000 0.000 1.870
N4 0.000 0.000 -1.870

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38101.17952.5605
C21.38102.56051.1795
N31.17952.56053.7401
N42.56051.17953.7401

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