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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-185.220255
Energy at 298.15K-185.219451
HF Energy-184.627395
Nuclear repulsion energy76.228514
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 QCISD/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 2440 2336 0.00      
2 Σg 861 824 0.00      
3 Σu 2225 2130 2.65      
4 Πg 538 515 0.00      
4 Πg 538 515 0.00      
5 Πu 248 238 17.82      
5 Πu 248 238 17.82      

Unscaled Zero Point Vibrational Energy (zpe) 3548.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3397.3 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 QCISD/6-311G*
B
0.15517

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.698
C2 0.000 0.000 -0.698
N3 0.000 0.000 1.860
N4 0.000 0.000 -1.860

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39651.16222.5588
C21.39652.55881.1622
N31.16222.55883.7210
N42.55881.16223.7210

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