return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: CID/6-31G

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/6-31G
 hartrees
Energy at 0K-184.852723
Energy at 298.15K-184.851746
HF Energy-184.497231
Nuclear repulsion energy76.024867
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/6-31G
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 2517 2354 0.00      
2 Σg 890 833 0.00      
3 Σu 2278 2130 0.23      
4 Πg 483 451 0.00      
4 Πg 483 451 0.00      
5 Πu 214 200 15.18      
5 Πu 214 200 15.18      

Unscaled Zero Point Vibrational Energy (zpe) 3538.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3309.3 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 CID/6-31G
B
0.15465

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
N3 0.000 0.000 1.865
N4 0.000 0.000 -1.865

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39141.16912.5605
C21.39142.56051.1691
N31.16912.56053.7296
N42.56051.16913.7296

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