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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-185.133808
Energy at 298.15K-185.133123
HF Energy-184.631788
Nuclear repulsion energy77.065814
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 CID/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 2582 2399 0.00      
2 Σg 898 834 0.00      
3 Σu 2370 2202 0.14      
4 Πg 582 540 0.00      
4 Πg 582 540 0.00      
5 Πu 267 248 20.72      
5 Πu 267 248 20.72      

Unscaled Zero Point Vibrational Energy (zpe) 3773.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3506.2 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 CID/6-311G*
B
0.15827

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.695
C2 0.000 0.000 -0.695
N3 0.000 0.000 1.841
N4 0.000 0.000 -1.841

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39021.14592.5360
C21.39022.53601.1459
N31.14592.53603.6819
N42.53601.14593.6819

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