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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-185.497737
Energy at 298.15K-185.496969
HF Energy-185.295521
Nuclear repulsion energy76.121751
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/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 2365 2365 0.00      
2 Σg 883 883 0.00      
3 Σu 2191 2191 2.07      
4 Πg 558 558 0.00      
4 Πg 558 558 0.00      
5 Πu 251 251 18.95      
5 Πu 251 251 18.95      

Unscaled Zero Point Vibrational Energy (zpe) 3527.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3527.8 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/6-31G**
B
0.15534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
N3 0.000 0.000 1.862
N4 0.000 0.000 -1.862

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38071.17152.5522
C21.38072.55221.1715
N31.17152.55223.7237
N42.55221.17153.7237

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