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: G3MP2

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 G3MP2
 hartrees
Energy at 0K-185.412376
Energy at 298.15K-185.407640
HF Energy-184.591216
Nuclear repulsion energy77.494206
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 HF/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 2738 2580 0.00      
2 Σg 928 874 0.00      
3 Σu 2543 2396 3.76      
4 Πg 611 576 0.00      
4 Πg 611 576 0.00      
5 Πu 279 263 25.06      
5 Πu 279 263 25.06      

Unscaled Zero Point Vibrational Energy (zpe) 3995.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3764.1 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/6-31G*
B
0.15325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.691
C2 0.000 0.000 -0.691
N3 0.000 0.000 1.876
N4 0.000 0.000 -1.876

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38131.18532.5666
C21.38132.56661.1853
N31.18532.56663.7519
N42.56661.18533.7519

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