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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-183.971046
Energy at 298.15K-183.970552
HF Energy-183.555865
Nuclear repulsion energy75.847863
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/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 2404 2311 0.00      
2 Σg 850 816 0.00      
3 Σu 2182 2097 3.26      
4 Πg 711 683 0.00      
4 Πg 711 683 0.00      
5 Πu 296 285 10.95      
5 Πu 296 285 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 3724.7 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3579.9 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 QCISD/3-21G*
B
0.15417

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.694
C2 0.000 0.000 -0.694
N3 0.000 0.000 1.869
N4 0.000 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38721.17502.5623
C21.38722.56231.1750
N31.17502.56233.7373
N42.56231.17503.7373

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