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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-185.296200
Energy at 298.15K-185.295407
HF Energy-184.620651
Nuclear repulsion energy75.843929
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/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 2258 2139 0.00      
2 Σg 862 817 0.00      
3 Σu 2053 1944 13.66      
4 Πg 545 517 0.00      
4 Πg 545 517 0.00      
5 Πu 249 236 17.74      
5 Πu 249 236 17.74      

Unscaled Zero Point Vibrational Energy (zpe) 3380.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3201.5 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=FULL/6-311G*
B
0.15442

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
N3 0.000 0.000 1.868
N4 0.000 0.000 -1.868

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37941.17862.5579
C21.37942.55791.1786
N31.17862.55793.7365
N42.55791.17863.7365

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