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: MP2/STO-3G

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 MP2/STO-3G
 hartrees
Energy at 0K-182.542971
Energy at 298.15K-182.541891
HF Energy-182.189465
Nuclear repulsion energy72.497869
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 MP2/STO-3G
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 2135 1862 0.00      
2 Σg 792 691 0.00      
3 Σu 1886 1645 89.63      
4 Πg 530 462 0.00      
4 Πg 530 462 0.00      
5 Πu 223 195 10.20      
5 Πu 223 195 10.20      

Unscaled Zero Point Vibrational Energy (zpe) 3159.9 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2755.1 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/STO-3G
B
0.14132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.718
C2 0.000 0.000 -0.718
N3 0.000 0.000 1.954
N4 0.000 0.000 -1.954

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.43501.23652.6715
C21.43502.67151.2365
N31.23652.67153.9080
N42.67151.23653.9080

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