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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-184.424778
Energy at 298.15K-184.424387
HF Energy-184.273843
Nuclear repulsion energy76.217906
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 B2PLYP=FULL/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 2364 2251 0.00      
2 Σg 878 836 0.00      
3 Σu 2154 2051 2.93      
4 Πg 771 734 0.00      
4 Πg 771 734 0.00      
5 Πu 314 299 10.70      
5 Πu 314 299 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 3783.1 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 3601.5 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 B2PLYP=FULL/3-21G
B
0.15613

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.686
C2 0.000 0.000 -0.686
N3 0.000 0.000 1.853
N4 0.000 0.000 -1.853

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37211.16682.5389
C21.37212.53891.1668
N31.16682.53893.7058
N42.53891.16683.7058

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